pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.28999996185303	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)O	NCC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](COP(=O)(O)O)C(=O)[N-]CC(=O)O,NCC(=O)[N-][C@H](COP(=O)(O)O)C(=O)NCC(=O)O,NCC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)([O-])[O-])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)[O-]	mol34291	NCC(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)O
5.38000011444092	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(OP(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol33838	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
5.21999979019165	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(OP(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol33838	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
10.3000001907349	QSARToolbox	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
1.79999995231628	QSARToolbox	1	0	N[C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCC[C@@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O,N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol38495	NC(CCCC(N)C(=O)O)C(=O)O
5.42999982833862	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.40999984741211	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.6100001335144	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.76999998092651	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.53999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.25	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.92000007629395	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.9300000667572	QSARToolbox	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.86999988555908	QSARToolbox	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
3.58999991416931	QSARToolbox	0	-1	O=C(O)c1cc(F)cc(F)c1	O=C([O-])c1cc(F)cc(F)c1	mol21731	O=C(O)c1cc(F)cc(F)c1
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
4.25	QSARToolbox	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.48999977111816	QSARToolbox	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.4399995803833	QSARToolbox	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
12.0	QSARToolbox	-2	-3	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	O=C([O-])Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
1.88999998569489	QSARToolbox	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
2.26999998092651	QSARToolbox	0	-1	O=C([O-])Cn1c[nH+]nn1,O=C([O-])Cn1cnn[nH+]1,O=C(O)Cn1cnnn1,O=C([O-])Cn1cn[nH+]n1	O=C([O-])Cn1cnnn1	mol13581	O=C(O)Cn1cnnn1
2.72000002861023	QSARToolbox	0	-1	[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC([O-])(P(=O)(O)O)P(=O)(O)O,NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC([O-])(P(=O)(O)O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)([O-])O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
8.72999954223633	QSARToolbox	-2	-3	[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
11.6000003814697	QSARToolbox	-3	-4	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
10.5	QSARToolbox	-2	-3	[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
3.90000009536743	QSARToolbox	0	-1	O=C(O)COCC1CCCCC1	O=C([O-])COCC1CCCCC1	mol22382	O=C(O)COCC1CCCCC1
4.09999990463257	QSARToolbox	0	-1	O=[P@@]1(O)NCCCO1	O=[P@@]1(O)[N-]CCCO1,O=[P@@]1([O-])NCCCO1	mol21409	O=P1(O)NCCCO1
11.1999998092651	QSARToolbox	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
11.1800003051758	QSARToolbox	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
5.53000020980835	QSARToolbox	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.30000019073486	QSARToolbox	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
8.55000019073486	QSARToolbox	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
3.4300000667572	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(=O)O	CCOC(=O)[C@@H](CC)C(=O)[O-]	mol10011	CCOC(=O)C(CC)C(=O)O
8.60000038146973	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.44999980926514	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.8600001335144	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.09999990463257	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.19000005722046	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.72000026702881	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.51000022888184	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.78999996185303	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.80000019073486	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.75	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.73999977111816	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
5.13000011444092	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.10000038146973	QSARToolbox	0	-1	CCCCc1cc(Cl)cc(Cl)c1O	CCCCc1cc(Cl)cc(Cl)c1[O-]	mol13846	CCCCc1cc(Cl)cc(Cl)c1O
3.40000009536743	QSARToolbox	0	-1	CC(C)CN(CC(C)C)C(=S)S	CC(C)CN(CC(C)C)C(=S)[S-]	mol12879	CC(C)CN(CC(C)C)C(=S)S
4.76000022888184	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.80000019073486	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.80999994277954	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
13.4799995422363	QSARToolbox	0	-1	CC(O)O	CC([O-])O	mol31068	CC(O)O
10.1999998092651	QSARToolbox	-2	-3	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	O=P([O-])([O-])c1cccc([O-])c1	mol28921	O=P(O)(O)c1cccc(O)c1
1.77999997138977	QSARToolbox	0	-1	O=P(O)(O)c1cccc(O)c1	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
11.1999998092651	QSARToolbox	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
11.8000001907349	QSARToolbox	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
3.40000009536743	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.46000003814697	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.1100001335144	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
14.3800001144409	QSARToolbox	-2	-3	O=C([O-])C[C@H](O)C(=O)[O-]	O=C([O-])C[C-](O)C(=O)[O-],O=C(O)C[C-]([O-])C(=O)[O-],O=C([O-])C[C@H]([O-])C(=O)[O-],O=C([O-])C[C-]([O-])C(=O)O	mol9131	O=C(O)CC(O)C(=O)O
4.80000019073486	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.15000009536743	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.09999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.44000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.1399998664856	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.67999982833862	QSARToolbox	-1	-2	CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O,CCN([CH-]P(=O)(O)O)CP(=O)(O)O,CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,CCN(CP(=O)([O-])O)CP(=O)(O)O	CCN(CP(=O)([O-])[O-])CP(=O)(O)O,CCN(CP(=O)([O-])O)CP(=O)([O-])O,CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	mol34286	CCN(CP(=O)(O)O)CP(=O)(O)O
5.0	QSARToolbox	0	-1	[NH3+]c1ccsc1C(=O)[O-],Nc1ccsc1C(=O)O	[NH-]c1ccsc1C(=O)O,Nc1ccsc1C(=O)[O-]	mol34427	Nc1ccsc1C(=O)O
1.96000003814697	QSARToolbox	0	-1	CCCCCC[P@@](=O)(O)OCC	CCCCCC[P@@](=O)([O-])OCC,CCCCC[CH-][P@@](=O)(O)OCC	mol34300	CCCCCCP(=O)(O)OCC
2.45000004768372	QSARToolbox	0	-1	Cc1ccc(NC(=O)C(=O)O)cc1	Cc1ccc(NC(=O)C(=O)[O-])cc1	mol23338	Cc1ccc(NC(=O)C(=O)O)cc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)C1=C(CO)CC1	O=C([O-])C1=C(CO)CC1	mol13568	O=C(O)C1=C(CO)CC1
4.5	QSARToolbox	0	-1	Cc1ccccc1C=CC(=O)O	Cc1ccccc1C=CC(=O)[O-]	mol32269	Cc1ccccc1C=CC(=O)O
3.45000004768372	QSARToolbox	1	0	[NH3+]Nc1ccccc1C(=O)O,[NH3+][NH2+]c1ccccc1C(=O)[O-],N[NH2+]c1ccccc1C(=O)O	N[NH2+]c1ccccc1C(=O)[O-],[NH3+]Nc1ccccc1C(=O)[O-],NNc1ccccc1C(=O)O	mol8822	NNc1ccccc1C(=O)O
4.13000011444092	QSARToolbox	0	-1	O=C(O)CC(CC(=O)O)c1ccccc1	O=C([O-])CC(CC(=O)O)c1ccccc1	mol11512	O=C(O)CC(CC(=O)O)c1ccccc1
0.740000009536743	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.0900000035762787	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
3.17000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
3.61999988555908	QSARToolbox	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.32999992370605	QSARToolbox	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
7.78000020980835	QSARToolbox	1	0	CCN(CC)CC(=[OH+])NN,CCN(CC)CC(=O)N[NH3+],CC[NH+](CC)CC(=O)NN	CCN(CC)CC(=O)NN	mol38496	CCN(CC)CC(=O)NN
8.72999954223633	QSARToolbox	0	-1	Cc1ccccc1C(=O)NO	Cc1ccccc1C(=O)N[O-],Cc1ccccc1C(=O)[N-]O	mol31407	Cc1ccccc1C(=O)NO
7.94000005722046	QSARToolbox	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
3.09999990463257	QSARToolbox	-1	-2	Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)O	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)[O-]	mol34421	Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
12.9700002670288	QSARToolbox	-2	-3	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)[O-]	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)[O-]	mol34421	Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
6.78000020980835	QSARToolbox	0	-1	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	mol10616	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
2.21000003814697	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.19000005722046	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.13000011444092	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
4.15000009536743	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.23999977111816	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.25999999046326	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.34000015258789	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
1.02999997138977	QSARToolbox	0	-1	O=P([O-])(O)C[NH+](CCO)CP(=O)(O)O,O=P(O)(O)CN(CCO)CP(=O)(O)O	O=P(O)(O)CN(CC[O-])CP(=O)(O)O,O=P([O-])(O)C[NH+](CCO)CP(=O)([O-])O,O=P([O-])(O)CN(CCO)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCO)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCO)CP(=O)(O)O	mol33919	O=P(O)(O)CN(CCO)CP(=O)(O)O
4.28999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1ccco1	O=C([O-])C=Cc1ccco1	mol32436	O=C(O)C=Cc1ccco1
11.1999998092651	QSARToolbox	0	-1	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
11.1700000762939	QSARToolbox	0	-1	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.88000011444092	QSARToolbox	1	0	N#Cc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,[NH+]#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
3.59999990463257	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
3.63000011444092	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(OCc2ccccc2)cc1	O=C([O-])c1ccc(OCc2ccccc2)cc1	mol15138	O=C(O)c1ccc(OCc2ccccc2)cc1
14.6999998092651	QSARToolbox	0	-1	O=C1CCCN1	O=C1CCC[N-]1	mol9206	O=C1CCCN1
10.5	QSARToolbox	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
4.40999984741211	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
1.52999997138977	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
4.19999980926514	QSARToolbox	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
4.05000019073486	QSARToolbox	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
3.98000001907349	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.40000009536743	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.11999988555908	QSARToolbox	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
1.14999997615814	QSARToolbox	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
1.19000005722046	QSARToolbox	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
3.89000010490417	QSARToolbox	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.82999992370605	QSARToolbox	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
2.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O	O=C([O-])[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O	mol34425	O=C(O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
2.58999991416931	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
4.44000005722046	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
2.58800005912781	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
5.13000011444092	QSARToolbox	0	-1	CCCC=C(C)C(=O)O	CCCC=C(C)C(=O)[O-]	mol32423	CCCC=C(C)C(=O)O
8.89999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc2ccccc12	O=[N+]([O-])c1cc([O-])cc2ccccc12	mol11291	O=[N+]([O-])c1cc(O)cc2ccccc12
3.69000005722046	QSARToolbox	0	-1	Nc1cccc2c(S(=O)(=O)O)cccc12,[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12	Nc1cccc2c(S(=O)(=O)[O-])cccc12	mol5285	Nc1cccc2c(S(=O)(=O)O)cccc12
2.09999990463257	QSARToolbox	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.91000008583069	QSARToolbox	0	-1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.94000005722046	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
3.76999998092651	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
5.94000005722046	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
6.19999980926514	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
9.32999992370606	QSARToolbox	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
10.3999996185303	QSARToolbox	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
4.23000001907349	QSARToolbox	0	-1	CCP(=O)(CC)CCC(=O)O	C[CH-]P(=O)(CC)CCC(=O)O,CCP(=O)([CH-]CC(=O)O)CC,CCP(=O)(CC)CCC(=O)[O-]	mol34274	CCP(=O)(CC)CCC(=O)O
2.17000007629395	QSARToolbox	1	0	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	mol31670	NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
6.44999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol31670	NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
12.3999996185303	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3699998855591	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.5	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.8000001907349	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
11.3999996185303	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3900003433228	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3000001907349	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.4300003051758	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
2.90000009536743	QSARToolbox	0	-1	[NH3+]c1c(OS(=O)(=O)[O-])ccc2ccccc12,Nc1c(OS(=O)(=O)O)ccc2ccccc12	Nc1c(OS(=O)(=O)[O-])ccc2ccccc12	mol33948	Nc1c(OS(=O)(=O)O)ccc2ccccc12
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.46000003814697	QSARToolbox	-2	-3	O=C(O)C=C([CH-]C(=O)O)C(=O)[O-],O=C(O)C=C(CC(=O)[O-])C(=O)[O-],O=C([O-])C=C(CC(=O)O)C(=O)[O-],O=C([O-])C=C(CC(=O)[O-])C(=O)O,O=C(O)C=C([CH-]C(=O)[O-])C(=O)O,O=C([O-])C=C([CH-]C(=O)O)C(=O)O	O=C([O-])C=C(CC(=O)[O-])C(=O)[O-],O=C([O-])C=C([CH-]C(=O)O)C(=O)[O-],O=C([O-])C=C([CH-]C(=O)[O-])C(=O)O,O=C(O)C=C([CH-]C(=O)[O-])C(=O)[O-]	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)C=C(CC(=O)O)C(=O)[O-],O=C(O)C=C([CH-]C(=O)O)C(=O)O,O=C([O-])C=C(CC(=O)O)C(=O)O,O=C(O)C=C(CC(=O)[O-])C(=O)O	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
2.79999995231628	QSARToolbox	0	-1	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)C=C(CC(=O)O)C(=O)[O-],O=C(O)C=C([CH-]C(=O)O)C(=O)O,O=C([O-])C=C(CC(=O)O)C(=O)O,O=C(O)C=C(CC(=O)[O-])C(=O)O	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
6.3899998664856	QSARToolbox	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
4.25	QSARToolbox	0	-1	CCCCOc1cccc(C(=O)O)c1	CCCCOc1cccc(C(=O)[O-])c1	mol2057	CCCCOc1cccc(C(=O)O)c1
2.60999989509583	QSARToolbox	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
1.96000003814697	QSARToolbox	0	-1	CCO[P@](=O)(O)CC(C)C	CCO[P@](=O)([O-])CC(C)C,CCO[P@](=O)(O)[CH-]C(C)C	mol34179	CCOP(=O)(O)CC(C)C
7.28999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.15000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1399998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
5.48000001907349	QSARToolbox	0	-1	Sc1ccc(Cl)c(Cl)c1	[S-]c1ccc(Cl)c(Cl)c1	mol13545	Sc1ccc(Cl)c(Cl)c1
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
1.97000002861023	QSARToolbox	1	0	C[N+](C)(C)CCOP(=O)(O)O	C[N+](C)(C)CCOP(=O)([O-])O	mol35122	C[N+](C)(C)CCOP(=O)(O)O
2.91000008583069	QSARToolbox	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
7.94999980926514	QSARToolbox	0	-1	CCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11626	CCCCCC1(CC)C(=O)NC(=O)NC1=O
3.25	QSARToolbox	0	-1	OC(=S)CCCCC(O)=S	[O-]C(=S)CCCCC(O)=S	mol2230	OC(=S)CCCCC(O)=S
3.9300000667572	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.46000003814697	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.42000007629395	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
1.89999997615814	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
2.0	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.66000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
2.0699999332428	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51000022888184	QSARToolbox	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.04999995231628	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.70000004768372	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.24000000953674	QSARToolbox	0	-1	CCO[P@@](=O)(O)SCC	""	mol34432	CCOP(=O)(O)SCC
15.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc2cc[nH]c12	O=[N+]([O-])c1cccc2cc[n-]c12	mol26420	O=[N+]([O-])c1cccc2cc[nH]c12
15.5200004577637	QSARToolbox	0	-1	O=[N+]([O-])c1cccc2cc[nH]c12	O=[N+]([O-])c1cccc2cc[n-]c12	mol26420	O=[N+]([O-])c1cccc2cc[nH]c12
2.65000009536743	QSARToolbox	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
12.1000003814697	QSARToolbox	0	-1	O=C(NCCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=S)NCCCCCO	O=C(NCCCCCO)C(=S)[N-]CCCCCO,O=C(NCCCCCO)C(=S)NCCCCC[O-],O=C([N-]CCCCCO)C(=S)NCCCCCO,O=C([N-]CCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCC[O-])C(=S)NCCCCCO,O=C(NCCCCC[O-])C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCC[O-]	mol34343	O=C(NCCCCCO)C(=S)NCCCCCO
12.1099996566772	QSARToolbox	0	-1	O=C(NCCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=S)NCCCCCO	O=C(NCCCCCO)C(=S)[N-]CCCCCO,O=C(NCCCCCO)C(=S)NCCCCC[O-],O=C([N-]CCCCCO)C(=S)NCCCCCO,O=C([N-]CCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCC[O-])C(=S)NCCCCCO,O=C(NCCCCC[O-])C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCC[O-]	mol34343	O=C(NCCCCCO)C(=S)NCCCCCO
4.46999979019165	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.40999984741211	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51000022888184	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.46000003814697	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.78000020980835	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
3.15000009536743	QSARToolbox	0	-1	CC(=O)c1csc(C(=O)O)c1	[CH2-]C(=O)c1csc(C(=O)O)c1,CC(=O)c1csc(C(=O)[O-])c1	mol34140	CC(=O)c1csc(C(=O)O)c1
2.51999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
10.1999998092651	QSARToolbox	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
2.24000000953674	QSARToolbox	1	0	Cc1c(O)noc1[C@@H](C)[C@H](N)C(O)=[OH+],Cc1c(O)[nH+]oc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)[nH+]oc1[C@@H](C)[C@H]([NH3+])C(=O)[O-],Cc1c([OH2+])noc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)noc1[C@@H](C)[C@H]([NH3+])C(=O)O	Cc1c([O-])noc1[C@@H](C)[C@H]([NH3+])C(=O)O,Cc1c(O)[nH+]oc1[C@@H](C)[C@H](N)C(=O)[O-],Cc1c(O)noc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)noc1[C@@H](C)[C@H]([NH3+])C(=O)[O-]	mol34132	Cc1c(O)noc1C(C)C(N)C(=O)O
1.0	QSARToolbox	0	-1	O=P(O)(O)Oc1ccccc1	O=P([O-])(O)Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
5.88000011444092	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.28999996185303	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.29999995231628	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.24000000953674	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.5	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.46000003814697	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.00999999046326	QSARToolbox	0	-1	CN(C)C(=O)OCC(=O)O	CN(C)C(=O)OCC(=O)[O-]	mol9433	CN(C)C(=O)OCC(=O)O
11.6999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([C@@H](O)C(Br)(Br)Br)cc1	O=[N+]([O-])c1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34139	O=[N+]([O-])c1ccc(C(O)C(Br)(Br)Br)cc1
3.95000004768372	QSARToolbox	0	-1	C[C@H](C(=O)[O-])c1[nH+]sc2ccccc12,C[C@H](C(=O)O)c1nsc2ccccc12	C[C@H](C(=O)[O-])c1nsc2ccccc12,C[C-](C(=O)O)c1nsc2ccccc12	mol34359	CC(C(=O)O)c1nsc2ccccc12
1.39999997615814	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.82000005245209	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.70000004768372	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.79999995231628	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.14000034332275	QSARToolbox	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.92999982833862	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.94000005722046	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.49000000953674	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.62000000476837	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.76999998092651	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
2.83999991416931	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.19999980926514	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.79999995231628	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.86999988555908	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.61999988555908	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.26000022888184	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
3.8199999332428	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
6.17000007629395	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.51000022888184	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.78000020980835	QSARToolbox	0	-1	O=C1CC(=O)[C@H](c2ccccc2)N1	O=C1CC(=O)[C-](c2ccccc2)N1,O=C1[CH-]C(=O)[C@H](c2ccccc2)N1,O=C1CC(=O)[C@H](c2ccccc2)[N-]1	mol38498	O=C1CC(=O)C(c2ccccc2)N1
5.1399998664856	QSARToolbox	0	-1	O=C1CC(=O)[C@H](c2ccccc2)N1	O=C1CC(=O)[C-](c2ccccc2)N1,O=C1[CH-]C(=O)[C@H](c2ccccc2)N1,O=C1CC(=O)[C@H](c2ccccc2)[N-]1	mol38498	O=C1CC(=O)C(c2ccccc2)N1
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.44000005722046	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
3.88000011444092	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.42000007629395	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
5.53000020980835	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.97999954223633	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
8.35000038146973	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
4.94000005722046	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88000011444092	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.79999995231628	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.19999980926514	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.33999991416931	QSARToolbox	0	-1	CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
3.8199999332428	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
5.32000017166138	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
6.65999984741211	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(Br)cc1	C[C@H](C(=O)[O-])c1ccc(Br)cc1	mol23538	CC(C(=O)O)c1ccc(Br)cc1
5.80000019073486	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1c(Cl)cccc1C2	O=C([O-])c1cccc2c1Cc1c(Cl)cccc1C2	mol23138	O=C(O)c1cccc2c1Cc1c(Cl)cccc1C2
4.05999994277954	QSARToolbox	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
9.1899995803833	QSARToolbox	0	-1	CC1(C)NC(=O)NC1=O	CC1(C)[N-]C(=O)NC1=O,CC1(C)NC(=O)[N-]C1=O	mol13607	CC1(C)NC(=O)NC1=O
4.90000009536743	QSARToolbox	0	-1	Fc1ccc(S)c(F)c1	Fc1ccc([S-])c(F)c1	mol28201	Fc1ccc(S)c(F)c1
9.76000022888184	QSARToolbox	0	-1	COc1cc(CO)cc(CO)c1O	COc1cc(CO)cc(C[O-])c1O,COc1cc(CO)cc(CO)c1[O-],COc1cc(C[O-])cc(CO)c1O	mol33848	COc1cc(CO)cc(CO)c1O
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1cc(F)c(F)c(F)c1	O=C([O-])c1cc(F)c(F)c(F)c1	mol21733	O=C(O)c1cc(F)c(F)c(F)c1
3.14000010490417	QSARToolbox	0	-1	O=C(O)c1csc([N+](=O)[O-])c1	O=C([O-])c1csc([N+](=O)[O-])c1	mol14205	O=C(O)c1csc([N+](=O)[O-])c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)c1csc([N+](=O)[O-])c1	O=C([O-])c1csc([N+](=O)[O-])c1	mol14205	O=C(O)c1csc([N+](=O)[O-])c1
3.44000005722046	QSARToolbox	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
4.51000022888184	QSARToolbox	0	-1	CC=CCC(=O)O	CC=CCC(=O)[O-]	mol32398	CC=CCC(=O)O
2.91000008583069	QSARToolbox	0	-1	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	mol1952	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
8.19999980926514	QSARToolbox	0	-1	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21192	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
2.5699999332428	QSARToolbox	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
6.86999988555908	QSARToolbox	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.5	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
1.70000004768372	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.49000000953674	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
3.5	QSARToolbox	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.44999980926514	QSARToolbox	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
3.57999992370605	QSARToolbox	0	-1	CCCCc1ccc([C@H](O)C(=O)O)cc1	CCCCc1ccc([C@H](O)C(=O)[O-])cc1	mol11676	CCCCc1ccc(C(O)C(=O)O)cc1
2.03999996185303	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21000003814697	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.28999996185303	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.69999980926514	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
6.98000001907349	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.15000009536743	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.08999991416931	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.13000011444092	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.76000022888184	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.40000009536743	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.03999996185303	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.75	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.40999984741211	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.76999998092651	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.86999988555908	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.42000007629395	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.3899998664856	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.0699999332428	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.48999977111816	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.73999977111816	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.59999990463257	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.05999994277954	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.59000015258789	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.26000022888184	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.82000017166138	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.25	QSARToolbox	0	-1	O=C(O)[C@@H]1Cc2ccccc2O1	O=C([O-])[C@@H]1Cc2ccccc2O1	mol12744	O=C(O)C1Cc2ccccc2O1
3.84999990463257	QSARToolbox	0	-1	CC[C@@](N)(CCC(=O)O)C(=O)O,CC[C@@]([NH3+])(CCC(=O)O)C(=O)[O-],CC[C@@]([NH3+])(CCC(=O)[O-])C(=O)O	CC[C@@]([NH3+])(CCC(=O)[O-])C(=O)[O-],CC[C@@](N)(CCC(=O)[O-])C(=O)O,CC[C@@](N)(CCC(=O)O)C(=O)[O-]	mol38499	CCC(N)(CCC(=O)O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
3.61999988555908	QSARToolbox	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
6.69999980926514	QSARToolbox	-1	-2	CCC(C)(CC(=O)[O-])CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)[O-]	mol22566	CCC(C)(CC(=O)O)CC(=O)O
4.40000009536743	QSARToolbox	1	0	O=[N+]([O-])c1cccc(N=[NH+]O)c1	O=[N+]([O-])c1cccc(N=NO)c1	mol34357	O=[N+]([O-])c1cccc(N=NO)c1
2.52999997138977	QSARToolbox	0	-1	CC(C)(C)[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C)N(CC(=O)O)CC(=O)O	CC(C)(C)N(CC(=O)[O-])CC(=O)O,CC(C)(C)[NH+](CC(=O)[O-])CC(=O)[O-]	mol34433	CC(C)(C)N(CC(=O)O)CC(=O)O
3.94000005722046	QSARToolbox	-1	-2	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	mol33119	O=C(O)C[As](=O)(O)O
4.67000007629395	QSARToolbox	-1	-2	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	mol33119	O=C(O)C[As](=O)(O)O
7.67999982833862	QSARToolbox	-2	-3	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	O=C([O-])C[As](=O)([O-])[O-]	mol33119	O=C(O)C[As](=O)(O)O
2.94000005722046	QSARToolbox	0	-1	O=C(O)C[As](=O)(O)O	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	mol33119	O=C(O)C[As](=O)(O)O
1.70000004768372	QSARToolbox	0	-1	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],N[C@H](C[C-](C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)[O-],N[C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
3.20000004768372	QSARToolbox	0	-1	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],N[C@H](C[C-](C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)[O-],N[C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
4.75	QSARToolbox	1	0	N[C@H](CC(C(=O)O)C(=O)O)C(O)=[OH+],[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)O,N[C@H](CC(C(=O)O)C(O)=[OH+])C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
6.11999988555908	QSARToolbox	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
2.95000004768372	QSARToolbox	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.91000008583069	QSARToolbox	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
4.17999982833862	QSARToolbox	0	-1	O=C(O)Cc1ccc(I)cc1	O=C([O-])Cc1ccc(I)cc1	mol1260	O=C(O)Cc1ccc(I)cc1
4.0	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1C	Cc1cc(C)c(C(=O)[O-])c(C)c1C	mol22733	Cc1cc(C)c(C(=O)O)c(C)c1C
8.84000015258789	QSARToolbox	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
8.63000011444092	QSARToolbox	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
3.38000011444092	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
3.94000005722046	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
3.25	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
4.98000001907349	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.80000019073486	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
8.01000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.44999980926514	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.30000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
3.23000001907349	QSARToolbox	0	-1	CC(=O)SCC(=O)O	CC(=O)SCC(=O)[O-]	mol9193	CC(=O)SCC(=O)O
1.58000004291534	QSARToolbox	0	-1	O=P1(O)OCCCCO1	O=P1([O-])OCCCCO1	mol34424	O=P1(O)OCCCCO1
7.65000009536743	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.76000022888184	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
6.30999994277954	QSARToolbox	0	-1	Oc1cc(Br)c(Br)c(Br)c1	[O-]c1cc(Br)c(Br)c(Br)c1	mol34166	Oc1cc(Br)c(Br)c(Br)c1
3.67000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
3.6800000667572	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
2.92000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.1999998092651	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.42000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.5500001907349	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.3999996185303	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.57999992370605	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.77999973297119	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.0799999237061	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.2299995422363	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.60999989509583	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.88000011444092	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
9.86999988555908	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
9.93000030517578	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.5	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.3000001907349	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1ccccc1	CN(C)S(=O)(=O)[N-]c1ccccc1	mol33883	CN(C)S(=O)(=O)Nc1ccccc1
10.2600002288818	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1ccccc1	CN(C)S(=O)(=O)[N-]c1ccccc1	mol33883	CN(C)S(=O)(=O)Nc1ccccc1
2.09999990463257	QSARToolbox	1	0	N[C@H](Cc1cccc(F)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(F)c1)C(=O)O	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
8.97999954223633	QSARToolbox	0	-1	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	N[C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
2.30999994277954	QSARToolbox	1	0	NC(=O)[C@@H](N)[C@H](O)C(O)=[OH+],NC(=[OH+])[C@@H](N)[C@H](O)C(=O)O,NC(=O)[C@@H](N)[C@H]([OH2+])C(=O)O,NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@@H](N)[C@H](O)C(=O)O	mol32395	NC(=O)C(N)C(O)C(=O)O
7.34999990463257	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.40000009536743	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.80000019073486	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
9.39999961853027	QSARToolbox	0	-1	NCC(=O)NO,[NH3+]CC(=O)N[O-]	NCC(=O)N[O-]	mol8958	NCC(=O)NO
7.80999994277954	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.71000003814697	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
1.78999996185303	QSARToolbox	0	-1	O=C(O)C(F)=C(F)F	O=C([O-])C(F)=C(F)F	mol2557	O=C(O)C(F)=C(F)F
3.49000000953674	QSARToolbox	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
6.80000019073486	QSARToolbox	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
6.13000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
4.59000015258789	QSARToolbox	0	-1	COCC1=C(C(=O)O)[C@@H]2C=C[C@H]1C2	COCC1=C(C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol13733	COCC1=C(C(=O)O)C2C=CC1C2
15.5	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
16.0	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.539999961853	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
14.6300001144409	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.4700002670288	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.8999996185303	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
6.23000001907349	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
1.92999994754791	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.02999997138977	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.01999998092651	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
2.0	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.99000000953674	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.9099999666214	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
6.26000022888184	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
6.32000017166138	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
6.26999998092651	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.09999990463257	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.40000009536743	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.51000022888184	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
12.5	QSARToolbox	0	-1	O=NN(CCCl)C(=O)NC1CCCCC1	O=NN(CCCl)C(=O)[N-]C1CCCCC1	mol33751	O=NN(CCCl)C(=O)NC1CCCCC1
7.69999980926514	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
8.0	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
8.14000034332275	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
10.5	QSARToolbox	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
10.6000003814697	QSARToolbox	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
1.07000005245209	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1Br	O=C([O-])C(=O)c1ccccc1Br	mol34335	O=C(O)C(=O)c1ccccc1Br
3.36999988555908	QSARToolbox	1	0	NCC(=O)N1CCC[C@@H]1C(=O)NCC(O)=[OH+],NCC(=O)N1CCC[C@@H]1C(=[OH+])NCC(=O)O,NCC(=[OH+])N1CCC[C@@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@@H]1C(=O)NCC(=O)O	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)O	mol38501	NCC(=O)N1CCCC1C(=O)NCC(=O)O
10.1999998092651	QSARToolbox	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
0.75	QSARToolbox	0	-1	CCO[P@@](=O)(O)CC[P@@](=O)(O)OCC	CCO[P@@](=O)(O)[CH-]C[P@@](=O)(O)OCC,CCO[P@@](=O)(O)CC[P@@](=O)([O-])OCC	mol34289	CCOP(=O)(O)CCP(=O)(O)OCC
4.15999984741211	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.17000007629395	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.15000009536743	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.26999998092651	QSARToolbox	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
1.70000004768372	QSARToolbox	0	-1	COc1ccc([S@](=O)O)cc1	COc1ccc([S@](=O)[O-])cc1	mol10198	COc1ccc(S(=O)O)cc1
12.1000003814697	QSARToolbox	0	-1	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2361	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1499996185303	QSARToolbox	0	-1	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2361	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
8.5	QSARToolbox	-1	-2	[N-]=C(NN=Cc1ccccc1O)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN=Cc1ccccc1O,N=C(NN=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1O)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])NN=Cc1ccccc1[O-],[N-]=C([N-][N+](=O)[O-])NN=Cc1ccccc1O,[N-]=C(NN=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1O)[N-][N+](=O)[O-],[N-]=C([N-]N=Cc1ccccc1O)N[N+](=O)[O-]	mol38502	N=C(NN=Cc1ccccc1O)N[N+](=O)[O-]
3.23000001907349	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)O)CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
6.07999992370606	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)[O-])CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
4.80000019073486	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)[O-])CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
4.71999979019165	QSARToolbox	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
4.46000003814697	QSARToolbox	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
2.38000011444092	QSARToolbox	0	-1	CCP(=O)(CC)CC[P@](=O)(O)c1ccccc1	CCP(=O)([CH-]C[P@](=O)(O)c1ccccc1)CC,C[CH-]P(=O)(CC)CC[P@](=O)(O)c1ccccc1,CCP(=O)(CC)CC[P@](=O)([O-])c1ccccc1,CCP(=O)(CC)C[CH-][P@](=O)(O)c1ccccc1	mol34428	CCP(=O)(CC)CCP(=O)(O)c1ccccc1
8.94999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
9.06999969482422	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
8.77000045776367	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
9.26000022888184	QSARToolbox	0	-1	O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29621	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
6.8600001335144	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.21999979019165	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
6.90000009536743	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
8.88000011444092	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.96999979019165	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.53999996185303	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
3.59999990463257	QSARToolbox	0	-1	CCCCSC1=CC(=O)C(O)=CC1=O	CCCCSC1=CC(=O)C([O-])=CC1=O	mol34317	CCCCSC1=CC(=O)C(O)=CC1=O
10.1000003814697	QSARToolbox	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
9.30000019073486	QSARToolbox	0	-1	C[C@@H](O)C(=O)NO	C[C@@H](O)C(=O)N[O-]	mol9061	CC(O)C(=O)NO
8.22000026702881	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
9.14999961853027	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
6.63000011444092	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.0	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
2.42000007629395	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1	O=C([O-])CS(=O)(=O)c1ccc(Cl)cc1	mol10765	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1
7.76999998092651	QSARToolbox	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
7.78999996185303	QSARToolbox	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
12.8000001907349	QSARToolbox	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
8.68000030517578	QSARToolbox	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
1.70000004768372	QSARToolbox	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
8.72000026702881	QSARToolbox	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
4.55999994277954	QSARToolbox	0	-1	Cc1ccc(C=CC(=O)O)cc1	Cc1ccc(C=CC(=O)[O-])cc1	mol32505	Cc1ccc(C=CC(=O)O)cc1
9.17000007629395	QSARToolbox	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
2.24000000953674	QSARToolbox	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
2.15000009536743	QSARToolbox	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.19999980926514	QSARToolbox	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
3.32999992370605	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol32978	O=C(O)C1CC1C(=O)O
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol32978	O=C(O)C1CC1C(=O)O
5.13000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol32978	O=C(O)C1CC1C(=O)O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
0.699999988079071	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.90000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.09999990463257	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3600001335144	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
8.10000038146973	QSARToolbox	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
4.1399998664856	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
9.46000003814697	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.69999980926514	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.89999961853027	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1000003814697	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
2.0	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.9399995803833	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.80000019073486	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
1.98000001907349	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.52000045776367	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
10.289999961853	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
3.41000008583069	QSARToolbox	0	-1	COc1csc(C(=O)O)c1	COc1csc(C(=O)[O-])c1	mol12949	COc1csc(C(=O)O)c1
5.57000017166138	QSARToolbox	0	-1	O=C(O)c1cccc2cc3cccc(Cl)c3cc12	O=C([O-])c1cccc2cc3cccc(Cl)c3cc12	mol23128	O=C(O)c1cccc2cc3cccc(Cl)c3cc12
3.23000001907349	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)C(F)(F)C(F)F	O=C([O-])C=CC(F)(F)C(F)(F)C(F)F	mol33002	O=C(O)C=CC(F)(F)C(F)(F)C(F)F
1.0900000333786	QSARToolbox	1	0	O=P(O)(O)C[NH+]1CCOCC1,OP(O)(=[OH+])CN1CCOCC1	O=P([O-])(O)C[NH+]1CCOCC1,O=P(O)(O)CN1CCOCC1	mol34280	O=P(O)(O)CN1CCOCC1
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1Br	O=C([O-])c1cccc(C(=O)O)c1Br	mol33785	O=C(O)c1cccc(C(=O)O)c1Br
4.07999992370606	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.92000007629395	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.9399995803833	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.93000030517578	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.60999965667725	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.05999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.89999961853027	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.19000005722046	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.77999973297119	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.09000015258789	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.73999977111816	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
1.0	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.15000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.1899995803833	QSARToolbox	0	-1	CC(O)=CC(=O)CC(C)C	CC([O-])=CC(=O)CC(C)C,CC(O)=CC(=O)[CH-]C(C)C,[CH2-]C(O)=CC(=O)CC(C)C	mol38503	CC(O)=CC(=O)CC(C)C
2.16000008583069	QSARToolbox	0	-1	Cc1n[nH+]nn1CC(=O)[O-],Cc1[nH+]nnn1CC(=O)[O-],Cc1nn[nH+]n1CC(=O)[O-],Cc1nnnn1CC(=O)O	Cc1nnnn1CC(=O)[O-]	mol12951	Cc1nnnn1CC(=O)O
3.23000001907349	QSARToolbox	0	-1	CC#CC#CCC(=O)O	CC#CC#CCC(=O)[O-]	mol9947	CC#CC#CCC(=O)O
2.83999991416931	QSARToolbox	1	0	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	mol12629	NCC(=O)N1CCCC1C(=O)O
8.59000015258789	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
1.64999997615814	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.0	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
8.19999980926514	QSARToolbox	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
3.13000011444092	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.04999995231628	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.61999988555908	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.10999989509583	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
4.82000017166138	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	mol19276	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
6.32999992370606	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
6.30000019073486	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
5.30000019073486	QSARToolbox	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
5.34000015258789	QSARToolbox	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
4.8899998664856	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
8.34000015258789	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.47000026702881	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
5.6100001335144	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
1.13999998569489	QSARToolbox	0	-1	O=P(O)(O)C(Cl)Cl	O=P([O-])(O)C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
4.96999979019165	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
5.15000009536743	QSARToolbox	0	-1	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O	CC(C)(C(N)=O)S(=O)(=O)[N-]C(N)=O	mol13709	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O
8.5	QSARToolbox	0	-1	Cc1ccc(C(=O)N(C)O)cc1	Cc1ccc(C(=O)N(C)[O-])cc1	mol12657	Cc1ccc(C(=O)N(C)O)cc1
2.58999991416931	QSARToolbox	0	-1	CCCCP(=O)(O)O	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	mol28891	CCCCP(=O)(O)O
8.1899995803833	QSARToolbox	-1	-2	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	CCC[CH-]P(=O)([O-])O,CCCCP(=O)([O-])[O-]	mol28891	CCCCP(=O)(O)O
4.25	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.23999977111816	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.32999992370606	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.36999988555908	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.40999984741211	QSARToolbox	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
8.21000003814697	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1C#N	Cc1cc([O-])cc(C)c1C#N	mol1423	Cc1cc(O)cc(C)c1C#N
10.1400003433228	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.96000003814697	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.48999977111816	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
5.32999992370606	QSARToolbox	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
3.97000002861023	QSARToolbox	0	-1	O=C(O)CCO[N+](=O)[O-]	O=C([O-])CCO[N+](=O)[O-]	mol9038	O=C(O)CCO[N+](=O)[O-]
4.61999988555908	QSARToolbox	0	-1	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol21723	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.4300000667572	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[Se]1	O=C([O-])[C@@H]1CCC[Se]1	mol38504	O=C(O)C1CCC[Se]1
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(Br)cc1	O=C([O-])Cc1ccc(Br)cc1	mol1244	O=C(O)Cc1ccc(Br)cc1
1.83000004291534	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.1800000667572	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
1.24000000953674	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
11.4200000762939	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.14999961853027	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
12.3100004196167	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
8.97000026702881	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.21000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.03999996185303	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.3100004196167	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.25	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
3.29999995231628	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.23999977111816	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
5.30000019073486	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.00999999046326	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
0.519999980926514	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.230000004172325	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
1.10000002384186	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.189999997615814	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.200000002980232	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.280000001192093	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.270000010728836	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
1.36000001430511	QSARToolbox	0	-1	Cc1ccc(C(=O)C(=O)O)cc1C	Cc1ccc(C(=O)C(=O)[O-])cc1C	mol13853	Cc1ccc(C(=O)C(=O)O)cc1C
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.80000019073486	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
1.29999995231628	QSARToolbox	0	-1	O=P(O)(O)CI	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	mol28988	O=P(O)(O)CI
6.71999979019165	QSARToolbox	-1	-2	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	O=P([O-])([O-])CI,O=P([O-])(O)[CH-]I	mol28988	O=P(O)(O)CI
1.89999997615814	QSARToolbox	1	0	CC(C)[C@]1(C)[NH+]=C(c2[nH+]cccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
11.3400001525879	QSARToolbox	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.64000010490417	QSARToolbox	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.76000022888184	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
3.08999991416931	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
2.5	QSARToolbox	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
2.27999997138977	QSARToolbox	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
10.8000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
9.39999961853027	QSARToolbox	0	-1	CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1[C@@H](CCl)Nc2cc(Cl)c(S([NH-])(=O)=O)cc2S1(=O)=O	mol29945	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
2.91000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
9.78999996185303	QSARToolbox	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
13.0	QSARToolbox	-2	-3	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	O=C([O-])c1cccc([O-])c1[O-]	mol9957	O=C(O)c1cccc(O)c1O
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
10.1000003814697	QSARToolbox	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
2.91400003433228	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
12.1999998092651	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.2399997711182	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.4399995803833	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.25	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
6.3600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)ccc1O	O=[N+]([O-])c1cc(Br)ccc1[O-]	mol14271	O=[N+]([O-])c1cc(Br)ccc1O
9.34000015258789	QSARToolbox	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
5.15000009536743	QSARToolbox	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.13000011444092	QSARToolbox	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.15000009536743	QSARToolbox	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
2.95000004768372	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.1400003433228	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.05999994277954	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.83999991416931	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.5900001525879	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.17000007629395	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
12.1899995803833	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.09999990463257	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.14000010490417	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.6000003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
13.8500003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
10.6999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1C=NO	O=[N+]([O-])c1ccccc1C=N[O-]	mol32433	O=[N+]([O-])c1ccccc1C=NO
3.78999996185303	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.3199999332428	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.65000009536743	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
9.80000019073486	QSARToolbox	0	-1	CCOC(=O)[C@H](N)Cc1ccc(O)cc1,CCOC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1	CCOC(=O)[C@H](N)Cc1ccc([O-])cc1	mol38505	CCOC(=O)C(N)Cc1ccc(O)cc1
8.21000003814697	QSARToolbox	1	0	COc1ccc2c3c1O[C@@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32660	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccc(F)cc1	O=C([O-])COc1ccc(F)cc1	mol761	O=C(O)COc1ccc(F)cc1
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12	O=C([O-])c1cc([N+](=O)[O-])cc2ccccc12	mol11544	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
3.77999997138977	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.66000008583069	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
5.55000019073486	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	O=C([O-])C[C@H](C(=O)[O-])c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
2.40000009536743	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.23000001907349	QSARToolbox	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
4.38000011444092	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
4.36999988555908	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
3.46000003814697	QSARToolbox	-1	-2	O=C([O-])c1c(Cl)ccc(Cl)c1C(=O)O	O=C([O-])c1c(Cl)ccc(Cl)c1C(=O)[O-]	mol21747	O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O
10.3999996185303	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.4499998092651	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
9.84000015258789	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.0799999237061	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
7.59999990463257	QSARToolbox	0	-1	Oc1ccc(O)c2c(O)ccc(O)c12	[O-]c1ccc(O)c2c(O)ccc(O)c12	mol34285	Oc1ccc(O)c2c(O)ccc(O)c12
8.69999980926514	QSARToolbox	-1	-2	[O-]c1ccc(O)c2c(O)ccc(O)c12	[O-]c1ccc(O)c2c(O)ccc([O-])c12,[O-]c1ccc([O-])c2c(O)ccc(O)c12,[O-]c1ccc(O)c2c([O-])ccc(O)c12	mol34285	Oc1ccc(O)c2c(O)ccc(O)c12
2.8199999332428	QSARToolbox	0	-1	CCc1cc(CC)c(OC)c(C(=O)O)c1OC	CCc1cc(CC)c(OC)c(C(=O)[O-])c1OC	mol23040	CCc1cc(CC)c(OC)c(C(=O)O)c1OC
10.5	QSARToolbox	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
2.4300000667572	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(F)c1	O=C([O-])CS(=O)(=O)c1cccc(F)c1	mol10768	O=C(O)CS(=O)(=O)c1cccc(F)c1
2.43199992179871	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(F)c1	O=C([O-])CS(=O)(=O)c1cccc(F)c1	mol10768	O=C(O)CS(=O)(=O)c1cccc(F)c1
1.83000004291534	QSARToolbox	1	0	O=C(O)C[NH2+]c1ccccc1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
1.54999995231628	QSARToolbox	0	-1	O=P(O)(O)c1cccc(Cl)c1	O=P([O-])(O)c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
6.65000009536743	QSARToolbox	-1	-2	O=P([O-])(O)c1cccc(Cl)c1	O=P([O-])([O-])c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
4.73999977111816	QSARToolbox	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.67999982833862	QSARToolbox	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
8.64999961853027	QSARToolbox	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41000008583069	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.36999988555908	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.35999989509583	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.67000007629395	QSARToolbox	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
10.1000003814697	QSARToolbox	-1	-2	CC(=N[O-])C(CO)=NO,CC(=NO)C(CO)=N[O-]	CC(=N[O-])C(CO)=N[O-]	mol9226	CC(=NO)C(CO)=NO
12.1000003814697	QSARToolbox	-2	-3	CC(=N[O-])C(CO)=N[O-]	CC(=N[O-])C([CH-][O-])=NO,CC(=NO)C([CH-][O-])=N[O-],CC(=N[O-])C([CH-]O)=N[O-],CC(=N[O-])C(C[O-])=N[O-]	mol9226	CC(=NO)C(CO)=NO
3.3199999332428	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.59999990463257	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.31605005264282	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
9.64000034332275	QSARToolbox	0	-1	Cc1ccc(O)c2ccccc12	Cc1ccc([O-])c2ccccc12	mol11493	Cc1ccc(O)c2ccccc12
2.10999989509583	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	mol9851	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.09999990463257	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
2.1800000667572	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
2.15000009536743	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
2.16000008583069	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
3.20000004768372	QSARToolbox	0	-1	Cc1cc(C)cc(OCC(=O)O)c1	Cc1cc(C)cc(OCC(=O)[O-])c1	mol11228	Cc1cc(C)cc(OCC(=O)O)c1
16.2000007629395	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCC[O-]	mol38506	CCCCCCCCCCCCCCCCO
6.63000011444092	QSARToolbox	0	-1	O=C1NC(=O)C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)C(=O)N1	mol29502	O=C1NC(=O)C(=O)C(=O)N1
2.63000011444092	QSARToolbox	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2,OC(=[OH+])[C@@]12CNCC[C@@H]1O2	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
9.88000011444092	QSARToolbox	0	-1	Oc1cccc2cc3ccccc3cc12	[O-]c1cccc2cc3ccccc3cc12	mol15802	Oc1cccc2cc3ccccc3cc12
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F	O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)F	mol22486	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
4.01000022888184	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc([NH+]2CC=CC2)c(Cl)c1	C[C-](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc(N2CC=CC2)c(Cl)c1	mol29663	CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
6.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCc1cccc([N+](=O)[O-])c1	O=C([O-])CCc1cccc([N+](=O)[O-])c1	mol10992	O=C(O)CCc1cccc([N+](=O)[O-])c1
5.13000011444092	QSARToolbox	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
4.3899998664856	QSARToolbox	0	-1	CC(C)c1ccc(CC(=O)O)cc1	CC(C)c1ccc(CC(=O)[O-])cc1	mol1123	CC(C)c1ccc(CC(=O)O)cc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.1399998664856	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.01999998092651	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.03000020980835	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.44999980926514	QSARToolbox	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.42000007629395	QSARToolbox	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
2.77999997138977	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
8.53999996185303	QSARToolbox	-1	-2	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1[O-]	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
3.35999989509583	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c2ccccc12	O=C([O-])c1ccc(Cl)c2ccccc12	mol11541	O=C(O)c1ccc(Cl)c2ccccc12
2.29999995231628	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)c1ccc(F)cc1,N[C@@H](C(O)=[OH+])c1ccc(F)cc1	N[C@@H](C(=O)O)c1ccc(F)cc1,[NH3+][C@@H](C(=O)[O-])c1ccc(F)cc1	mol34241	NC(C(=O)O)c1ccc(F)cc1
7.09999990463257	QSARToolbox	0	-1	Oc1c(F)cccc1F	[O-]c1c(F)cccc1F	mol20524	Oc1c(F)cccc1F
8.89999961853027	QSARToolbox	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
3.52999997138977	QSARToolbox	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.8899998664856	QSARToolbox	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
9.21000003814697	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.32999992370606	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.22000026702881	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.32699966430664	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.30000019073486	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
2.86999988555908	QSARToolbox	0	-1	CN(C)C(=S)OCC(=O)O	CN(C)C(=S)OCC(=O)[O-]	mol9505	CN(C)C(=S)OCC(=O)O
14.5	QSARToolbox	0	-1	OCCCCO	[O-]CCCCO	mol9138	OCCCCO
2.07999992370605	QSARToolbox	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
2.79999995231628	QSARToolbox	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
8.96000003814697	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-]	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
9.65999984741211	QSARToolbox	0	-1	NNC(=O)C(F)F	NNC(=O)[C-](F)F,N[N-]C(=O)C(F)F	mol15964	NNC(=O)C(F)F
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.75	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.78000020980835	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.76000022888184	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.3100004196167	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.01000022888184	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
2.78999996185303	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
1.78999996185303	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
8.88000011444092	QSARToolbox	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
8.35999965667725	QSARToolbox	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
3.9300000667572	QSARToolbox	0	-1	CNC(=O)N(C)[C@@H](C)C(=O)O	C[N-]C(=O)N(C)[C@@H](C)C(=O)O,CNC(=O)N(C)[C@@H](C)C(=O)[O-]	mol34168	CNC(=O)N(C)C(C)C(=O)O
6.71999979019165	QSARToolbox	-1	-2	O=Cc1cc(S(=O)(=O)O)ccc1[O-],O=Cc1cc(S(=O)(=O)[O-])ccc1O	O=Cc1cc(S(=O)(=O)[O-])ccc1[O-]	mol30642	O=Cc1cc(S(=O)(=O)O)ccc1O
1.9099999666214	QSARToolbox	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
4.6100001335144	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
3.70000004768372	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
1.6599999666214	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
2.90000009536743	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.85999989509583	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.89000010490417	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.94000005722046	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.8199999332428	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
4.1399998664856	QSARToolbox	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
4.15000009536743	QSARToolbox	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
2.59999990463257	QSARToolbox	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
2.94000005722046	QSARToolbox	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
5.88000011444092	QSARToolbox	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
6.1100001335144	QSARToolbox	0	-1	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])C(C[O-])([N+](=O)[O-])[N+](=O)[O-]	mol31686	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]
2.82999992370605	QSARToolbox	0	-1	Cn1nnnc1CC(=O)O,Cn1n[nH+]nc1CC(=O)[O-],Cn1nn[nH+]c1CC(=O)[O-],Cn1[nH+]nnc1CC(=O)[O-]	Cn1nnnc1CC(=O)[O-]	mol12952	Cn1nnnc1CC(=O)O
1.0	QSARToolbox	1	0	Cc1cccnc1[NH2+]C(P(=O)(O)O)P(=O)(O)O,Cc1ccc[nH+]c1NC(P(=O)(O)O)P(=O)(O)O,Cc1cccnc1NC(P(=O)(O)O)P(O)(O)=[OH+],Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])O)P(=O)(O)O	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])O)P(=O)([O-])O,Cc1cccnc1[NH2+]C(P(=O)([O-])O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)(O)O,Cc1ccc[nH+]c1NC(P(=O)([O-])O)P(=O)(O)O	mol34119	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
5.30000019073486	QSARToolbox	-1	-2	Cc1cccnc1[NH2+]C(P(=O)([O-])[O-])P(=O)(O)O,Cc1cccnc1NC(P(=O)([O-])O)P(=O)(O)O,Cc1cccnc1N[C-](P(=O)(O)O)P(=O)(O)O,Cc1cccnc1[N-]C(P(=O)(O)O)P(=O)(O)O,Cc1cccnc1[NH2+]C(P(=O)([O-])O)P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])O)P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])[O-])P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])O	Cc1cccnc1NC(P(=O)([O-])O)P(=O)([O-])O,Cc1cccnc1[N-][C-](P(=O)(O)O)P(=O)(O)O,Cc1cccnc1NC(P(=O)([O-])[O-])P(=O)(O)O,Cc1cccnc1[N-]C(P(=O)([O-])O)P(=O)(O)O,Cc1cccnc1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])[O-])P(=O)([O-])O,Cc1cccnc1N[C-](P(=O)([O-])O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol34119	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
9.39999961853027	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.46000003814697	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.35999965667725	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
3.28999996185303	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.71000003814697	QSARToolbox	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
6.40000009536743	QSARToolbox	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
11.6999998092651	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(C)(C)C)c1O	CC(C)(C)c1cccc(C(C)(C)C)c1[O-]	mol2028	CC(C)(C)c1cccc(C(C)(C)C)c1O
2.90000009536743	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.89599990844727	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.85999989509583	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
4.26999998092651	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.77999997138977	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
5.73999977111816	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
5.03999996185303	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc(S)c1	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
2.09999990463257	QSARToolbox	0	-1	Cc1ccccc1P(=O)(O)O	Cc1ccccc1P(=O)([O-])O	mol28916	Cc1ccccc1P(=O)(O)O
7.67999982833862	QSARToolbox	-1	-2	Cc1ccccc1P(=O)([O-])O	Cc1ccccc1P(=O)([O-])[O-]	mol28916	Cc1ccccc1P(=O)(O)O
2.67000007629395	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.63000011444092	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
1.37000000476837	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
1.1599999666214	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
4.11999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(F)c1	O=C([O-])C=Cc1cccc(F)c1	mol38507	O=C(O)C=Cc1cccc(F)c1
4.57000017166138	QSARToolbox	0	-1	CCOC(=O)CCC(=O)CCC(=O)O	CCOC(=O)CCC(=O)CCC(=O)[O-],CCOC(=O)C[CH-]C(=O)CCC(=O)O,CCOC(=O)CCC(=O)[CH-]CC(=O)O	mol34220	CCOC(=O)CCC(=O)CCC(=O)O
5.78000020980835	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
7.0	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.5	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
2.3199999332428	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
11.6400003433228	QSARToolbox	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
11.6800003051758	QSARToolbox	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
9.02999973297119	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
9.88000011444092	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
8.68000030517578	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
8.77000045776367	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
2.75999999046326	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
2.75600004196167	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
5.82200002670288	QSARToolbox	0	-1	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	N[C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
6.96999979019165	QSARToolbox	0	-1	CC(C)c1ccc(CCC(=O)O)cc1	CC(C)c1ccc(CCC(=O)[O-])cc1	mol23385	CC(C)c1ccc(CCC(=O)O)cc1
8.5600004196167	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.47999954223633	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.22999954223633	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.5	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.34000015258789	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.10999965667725	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.48999977111816	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.31999969482422	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.55500030517578	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.52700042724609	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
5.13000011444092	QSARToolbox	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
4.11999988555908	QSARToolbox	0	-1	CCCCC=CC(=O)O	CCCCC=CC(=O)[O-]	mol33038	CCCCC=CC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCCCC=CC(=O)O	CCCCC=CC(=O)[O-]	mol33038	CCCCC=CC(=O)O
3.61999988555908	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.48000001907349	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
7.11999988555908	QSARToolbox	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
4.5	QSARToolbox	0	-1	O=C(O)CCc1ccccc1[N+](=O)[O-]	O=C([O-])CCc1ccccc1[N+](=O)[O-]	mol1281	O=C(O)CCc1ccccc1[N+](=O)[O-]
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
8.55000019073486	QSARToolbox	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
14.0	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
15.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
3.22000002861023	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
9.11999988555908	QSARToolbox	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.32999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.08999991416931	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.32500004768372	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1ccccc1Cl	O=C([O-])CCc1ccccc1Cl	mol2125	O=C(O)CCc1ccccc1Cl
8.96000003814697	QSARToolbox	-1	-2	CCC(C)(C)P(=O)([O-])O	CCC(C)(C)P(=O)([O-])[O-]	mol28900	CCC(C)(C)P(=O)(O)O
2.88000011444092	QSARToolbox	0	-1	CCC(C)(C)P(=O)(O)O	CCC(C)(C)P(=O)([O-])O	mol28900	CCC(C)(C)P(=O)(O)O
5.6399998664856	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.19000005722046	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.21000003814697	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.30000019073486	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.57000017166138	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.82000017166138	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.65999984741211	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.13000011444092	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.61999988555908	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.40000009536743	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.55000019073486	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.21999979019165	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.28000020980835	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.65000009536743	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.15999984741211	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.34999990463257	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.19999980926514	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.67999982833862	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.71999979019165	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.73000001907349	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.03999996185303	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
7.98000001907349	QSARToolbox	0	-1	CC[C@@H](C)C1(CC=C(C)C)C(=O)NC(=O)NC1=O	CC[C@@H](C)C1(CC=C(C)C)C(=O)[N-]C(=O)NC1=O	mol34111	CCC(C)C1(CC=C(C)C)C(=O)NC(=O)NC1=O
3.83999991416931	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)C(=O)O	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)C(=O)O	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
6.6399998664856	QSARToolbox	-1	-2	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	CCC(CC)(CC(=O)[O-])C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
9.8100004196167	QSARToolbox	0	-1	Cc1cc(Br)cc(C)c1O	Cc1cc(Br)cc(C)c1[O-]	mol10630	Cc1cc(Br)cc(C)c1O
4.84000015258789	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
8.0	QSARToolbox	0	-1	Oc1c2ccccc2cc2ccccc12	[O-]c1c2ccccc2cc2ccccc12	mol33806	Oc1c2ccccc2cc2ccccc12
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCCP	O=C([O-])CCCP	mol15946	O=C(O)CCCP
19.2000007629395	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.0	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
16.3199996948242	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.0300006866455	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
15.6599998474121	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
3.17000007629395	QSARToolbox	1	0	CNCC(=O)NCC(O)=[OH+],CNCC(=[OH+])NCC(=O)O,C[NH2+]CC(=O)NCC(=O)O	CNCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)[O-]	mol34361	CNCC(=O)NCC(=O)O
9.9399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.98999977111816	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.94999980926514	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.89999961853027	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.4399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.96000003814697	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.2200002670288	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.6400003433228	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.90999984741211	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.55000019073486	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0200004577637	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.6199998855591	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.88000011444092	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.210000038147	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4499998092651	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.8999996185303	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.2399997711182	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.2600002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.92000007629395	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.6899995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.5100002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4799995422363	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.97000026702881	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0100002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.8100004196167	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.81999969482422	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
13.3800001144409	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.97999954223633	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.85999965667725	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
13.5200004577637	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.1700000762939	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.1199998855591	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.5	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.5500001907349	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.0299997329712	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
3.21000003814697	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(O)=[OH+],CC(C)[C@H](N)C(=[OH+])NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
7.59999990463257	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)[N-]CC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(O)=[OH+],CC(C)[C@H](N)C(=[OH+])NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
2.47000002861023	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
2.46600008010864	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
3.20000004768372	QSARToolbox	1	0	Cc1cccc([NH3+])c1C(=O)O	Cc1cccc([NH3+])c1C(=O)[O-],Cc1cccc(N)c1C(=O)O	mol10635	Cc1cccc(N)c1C(=O)O
4.13000011444092	QSARToolbox	1	0	[NH3+][NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)O)cc1	NNc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)[O-])cc1	mol8824	NNc1ccc(C(=O)O)cc1
2.42000007629395	QSARToolbox	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
4.44000005722046	QSARToolbox	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])C=Cc1ccc(O)cc1	O=[N+]([O-])C=Cc1ccc([O-])cc1	mol10552	O=[N+]([O-])C=Cc1ccc(O)cc1
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.57999992370606	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.71000003814697	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.42999982833862	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.5	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
8.88000011444092	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.10000038146973	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.5	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
4.32999992370606	QSARToolbox	0	-1	Cc1c(C(=O)O)[nH]c2ccccc12	Cc1c(C(=O)[O-])[nH]c2ccccc12,Cc1c(C(=O)O)[n-]c2ccccc12	mol13787	Cc1c(C(=O)O)[nH]c2ccccc12
3.63000011444092	QSARToolbox	0	-1	O=C1CC(=O)N(c2ccccc2)O1	O=c1[cH-]c(=O)n(-c2ccccc2)o1	mol38508	O=C1CC(=O)N(c2ccccc2)O1
2.66000008583069	QSARToolbox	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
2.54999995231628	QSARToolbox	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
7.75	QSARToolbox	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
8.4399995803833	QSARToolbox	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
4.6100001335144	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.65000009536743	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCc2ccccc2O1	O=C([O-])[C@@H]1CCCc2ccccc2O1	mol13354	O=C(O)C1CCCc2ccccc2O1
7.8600001335144	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.90000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.94999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.92000007629395	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.92999982833862	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1O	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1[O-]	mol34292	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1O
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(F)c2ccccc12	O=C([O-])c1ccc(F)c2ccccc12	mol11543	O=C(O)c1ccc(F)c2ccccc12
2.16000008583069	QSARToolbox	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O,N[C@@H](CCCC(F)(F)F)C(O)=[OH+]	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol33029	NC(CCCC(F)(F)F)C(=O)O
2.16400003433228	QSARToolbox	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O,N[C@@H](CCCC(F)(F)F)C(O)=[OH+]	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol33029	NC(CCCC(F)(F)F)C(=O)O
9.46300029754639	QSARToolbox	0	-1	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	N[C@@H](CCCC(F)(F)F)C(=O)[O-]	mol33029	NC(CCCC(F)(F)F)C(=O)O
12.3000001907349	QSARToolbox	0	-1	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
12.2700004577637	QSARToolbox	0	-1	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
3.96000003814697	QSARToolbox	1	0	CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,CSc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.3500003814697	QSARToolbox	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
3.89000010490417	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
4.42999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
5.84999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
5.90999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
17.6000003814697	QSARToolbox	0	-1	CC[C@H](C)O	CC[C@H](C)[O-]	mol8680	CCC(C)O
2.78999996185303	QSARToolbox	0	-1	O=[P@](O)(C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-][P@](=O)(O)c1ccccc1)c1ccccc1	mol34281	O=P(O)(CP(=O)(O)c1ccccc1)c1ccccc1
9.89999961853027	QSARToolbox	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
7.90000009536743	QSARToolbox	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
6.53999996185303	QSARToolbox	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
3.10999989509583	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(O)=[OH+],NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-]	mol38509	NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)O
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1F	O=C([O-])c1cc([N+](=O)[O-])ccc1F	mol13915	O=C(O)c1cc([N+](=O)[O-])ccc1F
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.85000038146973	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
11.3999996185303	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.55000019073486	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.8000001907349	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.84000015258789	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.68000030517578	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.77999973297119	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.3999996185303	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
2.67000007629395	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(C(=O)O)c1	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
5.15999984741211	QSARToolbox	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	COc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
5.90000009536743	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.61999988555908	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
8.19999980926514	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
5.98000001907349	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.51000022888184	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.5	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.19999980926514	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.30000019073486	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.73999977111816	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.30999994277954	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.32000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.26000022888184	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
7.55000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.69999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.55999994277954	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
6.6399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.90000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
6.5	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.90999984741211	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
3.57999992370605	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.65000009536743	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.46000003814697	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.83999991416931	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
6.80000019073486	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.0	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.5	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
1.71000003814697	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O,CSC[C@H](N)C(O)=[OH+]	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol38201	CSCC(N)C(=O)O
1.94000005722046	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O,CSC[C@H](N)C(O)=[OH+]	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol38201	CSCC(N)C(=O)O
3.45000004768372	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.16000008583069	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
1.99000000953674	QSARToolbox	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
12.6999998092651	QSARToolbox	0	-1	CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	mol38510	COC1OC(CO)C(O)C1O
13.1000003814697	QSARToolbox	-1	-2	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol38510	COC1OC(CO)C(O)C1O
13.1999998092651	QSARToolbox	-1	-2	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol38510	COC1OC(CO)C(O)C1O
5.09999990463257	QSARToolbox	0	-1	CC(=O)C[N+](=O)[O-]	[CH2-]C(=O)C[N+](=O)[O-],CC(=O)[CH-][N+](=O)[O-]	mol9034	CC(=O)C[N+](=O)[O-]
7.55000019073486	QSARToolbox	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.3600001335144	QSARToolbox	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
3.07999992370605	QSARToolbox	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
2.33999991416931	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
7.38000011444092	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1ccccc1O,Cc1ccc[nH+]c1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1O	Cc1cccnc1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1[O-],Cc1cccnc1N=Cc1ccccc1O	mol34438	Cc1cccnc1N=Cc1ccccc1O
7.37900018692017	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1ccccc1O,Cc1ccc[nH+]c1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1O	Cc1cccnc1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1[O-],Cc1cccnc1N=Cc1ccccc1O	mol34438	Cc1cccnc1N=Cc1ccccc1O
13.0	QSARToolbox	0	-1	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
12.9799995422363	QSARToolbox	0	-1	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.51000022888184	QSARToolbox	2	1	[NH3+]c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,Nc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=[OH+])N2,[NH3+]c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,[NH3+]c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,Nc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
9.30000019073486	QSARToolbox	0	-1	CCC(=O)N(O)c1ccccc1	CCC(=O)N([O-])c1ccccc1	mol34337	CCC(=O)N(O)c1ccccc1
13.1000003814697	QSARToolbox	0	-1	COC(=O)Nc1ccc([N+](=O)[O-])cc1	COC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol10618	COC(=O)Nc1ccc([N+](=O)[O-])cc1
0.870000004768372	QSARToolbox	0	-1	CCCOP(=O)(O)OCCC	CCCOP(=O)([O-])OCCC	mol9838	CCCOP(=O)(O)OCCC
4.34999990463257	QSARToolbox	0	-1	CCc1ccc(C(=O)O)cc1	CCc1ccc(C(=O)[O-])cc1	mol5610	CCc1ccc(C(=O)O)cc1
3.47000002861023	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.63000011444092	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
4.59999990463257	QSARToolbox	0	-1	O=C(O)C=Cc1ccc2c(c1)OCO2	O=C([O-])C=Cc1ccc2c(c1)OCO2	mol32288	O=C(O)C=Cc1ccc2c(c1)OCO2
9.85000038146973	QSARToolbox	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
2.53999996185303	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
2.61999988555908	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
4.28999996185303	QSARToolbox	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
4.28000020980835	QSARToolbox	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
5.32999992370606	QSARToolbox	-1	-2	CCC(CC(=O)[O-])CC(=O)O	CCC(CC(=O)[O-])CC(=O)[O-]	mol22554	CCC(CC(=O)O)CC(=O)O
0.709999978542328	QSARToolbox	0	-1	CCOP(=O)(O)OCC	CCOP(=O)([O-])OCC	mol9252	CCOP(=O)(O)OCC
2.34999990463257	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.23000001907349	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.21000003814697	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.2200002670288	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.1800003051758	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.25	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.24000000953674	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.0200004577637	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0900001525879	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0100002288818	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
1.17999994754791	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
7.90000009536743	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
3.3199999332428	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1Br	O=C([O-])[C@@H](O)c1ccccc1Br	mol10559	O=C(O)C(O)c1ccccc1Br
8.27999973297119	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(O)cc1	CCOP(=O)(OCC)c1ccc([O-])cc1	mol30726	CCOP(=O)(OCC)c1ccc(O)cc1
8.23999977111816	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
8.25	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
2.5	QSARToolbox	2	1	NC(=[NH2+])NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
2.09999990463257	QSARToolbox	2	1	NC(=[NH2+])NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
6.59999990463257	QSARToolbox	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
9.25	QSARToolbox	0	-1	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	N=C(N)[N-]OCC[C@H](N)C(=O)O,N=C(N)NOCC[C@H](N)C(=O)[O-],[N-]=C(N)NOCC[C@H](N)C(=O)O,N=C([NH-])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol38511	NC(Cc1ccc(O)cc1)C(=O)NO
10.8000001907349	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.6999998092651	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8199996948242	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
8.5	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.88000011444092	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.75	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.89000034332275	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.85999965667725	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.8100004196167	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
3.97000002861023	QSARToolbox	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
3.99000000953674	QSARToolbox	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
4.94999980926514	QSARToolbox	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
4.96000003814697	QSARToolbox	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
9.0	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
10.9899997711182	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
7.83863019943237	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
4.57999992370606	QSARToolbox	0	-1	O=C(O)CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol34294	O=C(O)CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
13.1000003814697	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(C)(C)O	CCC[CH-]P(=O)(CCCC)C(C)(C)O,CCCCP(=O)(CCCC)C(C)(C)[O-]	mol34327	CCCCP(=O)(CCCC)C(C)(C)O
13.0699996948242	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(C)(C)O	CCC[CH-]P(=O)(CCCC)C(C)(C)O,CCCCP(=O)(CCCC)C(C)(C)[O-]	mol34327	CCCCP(=O)(CCCC)C(C)(C)O
2.4300000667572	QSARToolbox	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
8.05000019073486	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.45000004768372	QSARToolbox	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
8.5	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
7.59999990463257	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
7.76999998092651	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.26999998092651	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.46000003814697	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.25	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14999961853027	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.60999965667725	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
3.16000008583069	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCC1	O=C([O-])C1(C(=O)O)CCC1	mol31682	O=C(O)C1(C(=O)O)CCC1
9.90999984741211	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.89000034332275	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.94999980926514	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.8100004196167	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.89999961853027	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.75	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.46000003814697	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
8.93000030517578	QSARToolbox	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
8.96000003814697	QSARToolbox	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
7.09999990463257	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
3.36999988555908	QSARToolbox	1	0	CN(CC(=O)NCC(=O)O)C(=[OH+])CNC(=O)CN,CN(CC(=O)NCC(O)=[OH+])C(=O)CNC(=O)CN,CN(CC(=[OH+])NCC(=O)O)C(=O)CNC(=O)CN,CN(CC(=O)NCC(=O)O)C(=O)CNC(=[OH+])CN,CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)C[NH3+]	CN(CC(=O)NCC(=O)[O-])C(=O)CNC(=O)C[NH3+],CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	mol34152	CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN
11.1999998092651	QSARToolbox	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
11.2299995422363	QSARToolbox	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
6.59999990463257	QSARToolbox	0	-1	Oc1c(I)cc(I)cc1I	[O-]c1c(I)cc(I)cc1I	mol31024	Oc1c(I)cc(I)cc1I
9.89999961853027	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.81999969482422	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
10.0600004196167	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.78999996185303	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
1.92999994754791	QSARToolbox	0	-1	O=C([O-])c1ccc(P(=O)(O)O)[nH+]c1,O=C(O)c1ccc(P(=O)([O-])O)[nH+]c1,O=C(O)c1ccc(P(=O)(O)O)nc1	O=C([O-])c1ccc(P(=O)(O)O)nc1,O=C(O)c1ccc(P(=O)([O-])O)nc1,O=C(O)c1ccc(P(=O)([O-])[O-])[nH+]c1,O=C([O-])c1ccc(P(=O)([O-])O)[nH+]c1	mol34185	O=C(O)c1ccc(P(=O)(O)O)nc1
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)[P@@H](=O)O	CC(C)(C)[P@@H](=O)[O-]	mol2225	CC(C)(C)[P@@H](=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
3.4300000667572	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
9.14999961853027	QSARToolbox	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
3.64000010490417	QSARToolbox	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
16.5	QSARToolbox	0	-1	CC(N)=O	CC([NH-])=O	mol3069	CC(N)=O
7.55000019073486	QSARToolbox	0	-1	Oc1ccc(Cc2ccc(O)cc2)cc1	[O-]c1ccc(Cc2ccc(O)cc2)cc1	mol802	Oc1ccc(Cc2ccc(O)cc2)cc1
1.5900000333786	QSARToolbox	1	0	[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCSSCC[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol38512	NC(CCSSCCC(N)C(=O)O)C(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCSSCC[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol38512	NC(CCSSCCC(N)C(=O)O)C(=O)O
4.80000019073486	QSARToolbox	-1	-2	CC[C@H](CC(=O)[O-])C(=O)O,CC[C@H](CC(=O)O)C(=O)[O-]	CC[C@H](CC(=O)[O-])C(=O)[O-]	mol32972	CCC(CC(=O)O)C(=O)O
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccccc1	CCCCP(=O)(CCCC)[C-](O)c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccccc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccccc1	mol34332	CCCCP(=O)(CCCC)C(O)c1ccccc1
13.3400001525879	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccccc1	CCCCP(=O)(CCCC)[C-](O)c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccccc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccccc1	mol34332	CCCCP(=O)(CCCC)C(O)c1ccccc1
7.80999994277954	QSARToolbox	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
2.25	QSARToolbox	0	-1	O=P(O)(O)CCBr	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	mol28943	O=P(O)(O)CCBr
7.30000019073486	QSARToolbox	-1	-2	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	O=P([O-])([O-])CCBr,O=P([O-])(O)[CH-]CBr	mol28943	O=P(O)(O)CCBr
7.78999996185303	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.80000019073486	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.73999977111816	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
3.15000009536743	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
3.33999991416931	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
3.04999995231628	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
8.35999965667725	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
8.25	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
3.92000007629395	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
9.11999988555908	QSARToolbox	0	-1	O=C(NO)Oc1ccc([N+](=O)[O-])cc1	O=C(N[O-])Oc1ccc([N+](=O)[O-])cc1,O=C([N-]O)Oc1ccc([N+](=O)[O-])cc1	mol34420	O=C(NO)Oc1ccc([N+](=O)[O-])cc1
7.09999990463257	QSARToolbox	-1	-2	O=P([O-])(O)C=Cc1ccccc1	O=P([O-])([O-])C=Cc1ccccc1	mol10647	O=P(O)(O)C=Cc1ccccc1
2.0	QSARToolbox	0	-1	O=P(O)(O)C=Cc1ccccc1	O=P([O-])(O)C=Cc1ccccc1	mol10647	O=P(O)(O)C=Cc1ccccc1
9.96000003814697	QSARToolbox	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
11.8199996948242	QSARToolbox	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
3.03999996185303	QSARToolbox	0	-1	[NH3+][C@@H](C(=O)O)[C@@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@@H](O)C(=O)O,[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)O	N[C@@H](C(=O)O)[C@@H](O)C(=O)[O-],[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-],N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O,N[C@@H](C(=O)O)[C-](O)C(=O)O,N[C@@H](C(=O)O)[C@@H]([O-])C(=O)O	mol32710	NC(C(=O)O)C(O)C(=O)O
3.08999991416931	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
2.95000004768372	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
2.28999996185303	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
4.75	QSARToolbox	-1	-2	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	CC(=CC(=O)[O-])C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
3.52999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1Oc1ccccc1	O=C([O-])c1ccccc1Oc1ccccc1	mol986	O=C(O)c1ccccc1Oc1ccccc1
3.96000003814697	QSARToolbox	0	-1	[NH3+]c1ccc2c(S(=O)(=O)[O-])cccc2c1,Nc1ccc2c(S(=O)(=O)O)cccc2c1	Nc1ccc2c(S(=O)(=O)[O-])cccc2c1	mol5291	Nc1ccc2c(S(=O)(=O)O)cccc2c1
5.90000009536743	QSARToolbox	0	-1	Cc1c(Cl)c(O)c(Cl)c(Cl)c1Cl	Cc1c(Cl)c([O-])c(Cl)c(Cl)c1Cl	mol34293	Cc1c(Cl)c(O)c(Cl)c(Cl)c1Cl
3.74000000953674	QSARToolbox	0	-1	CC(Br)=CC(=O)O	CC(Br)=CC(=O)[O-]	mol9171	CC(Br)=CC(=O)O
8.51000022888184	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.46000003814697	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.39999961853027	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.34000015258789	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.51299953460693	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.4399995803833	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
3.50999999046326	QSARToolbox	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.5699999332428	QSARToolbox	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
4.30999994277954	QSARToolbox	0	-1	CCCC(CC(=O)O)CC(=O)O	CCCC(CC(=O)[O-])CC(=O)O	mol10472	CCCC(CC(=O)O)CC(=O)O
5.3899998664856	QSARToolbox	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
14.8000001907349	QSARToolbox	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.8800001144409	QSARToolbox	0	-1	COCCO	COCC[O-]	mol1999	COCCO
3.70000004768372	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.28999996185303	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.89000010490417	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.34000015258789	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.48999977111816	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.8899998664856	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.03000020980835	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.72000002861023	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
8.30000019073486	QSARToolbox	0	-1	OC(O)(C(F)F)C(F)F	[O-]C(O)(C(F)F)C(F)F	mol31155	OC(O)(C(F)F)C(F)F
4.38000011444092	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)cc1C	Cc1cc(C)c(C(=O)[O-])cc1C	mol11217	Cc1cc(C)c(C(=O)O)cc1C
12.460000038147	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
12.1999998092651	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
12.0799999237061	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
1.8400000333786	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.98000001907349	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.23999977111816	QSARToolbox	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.32999992370606	QSARToolbox	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.13999998569489	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol909	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
8.64999961853027	QSARToolbox	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
3.4300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.51999998092651	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.41599988937378	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
9.92000007629395	QSARToolbox	0	-1	Oc1ccc2cc3ccccc3cc2c1	[O-]c1ccc2cc3ccccc3cc2c1	mol15801	Oc1ccc2cc3ccccc3cc2c1
4.78999996185303	QSARToolbox	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
7.23000001907349	QSARToolbox	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
9.89999961853027	QSARToolbox	-2	-3	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	O=P([O-])([O-])c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
1.99000000953674	QSARToolbox	0	-1	O=P(O)(O)c1ccc(O)cc1	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
9.81999969482422	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.86999988555908	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.36999988555908	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89999961853027	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.17000007629395	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.82999992370606	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8100004196167	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89000034332275	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.30000019073486	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.25	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8149995803833	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCC(=O)c1cccc2ccccc12	O=C([O-])CCC(=O)c1cccc2ccccc12	mol2144	O=C(O)CCC(=O)c1cccc2ccccc12
6.30000019073486	QSARToolbox	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
1.39999997615814	QSARToolbox	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
1.50999999046326	QSARToolbox	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
6.17000007629395	QSARToolbox	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
2.34999990463257	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
2.11999988555908	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
2.38000011444092	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.73999977111816	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.61999988555908	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.28999996185303	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.53000020980835	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
9.86999988555908	QSARToolbox	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.69999980926514	QSARToolbox	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.39999961853027	QSARToolbox	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
9.10000038146973	QSARToolbox	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
6.6100001335144	QSARToolbox	0	-1	O=Cc1cccc(Cl)c1O	O=Cc1cccc(Cl)c1[O-]	mol10061	O=Cc1cccc(Cl)c1O
7.36999988555908	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.32999992370606	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
2.83999991416931	QSARToolbox	0	-1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol14751	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
9.14000034332275	QSARToolbox	0	-1	Cc1cc(=O)oc2ccc(O)cc12	Cc1cc(=O)oc2ccc([O-])cc12	mol11183	Cc1cc(=O)oc2ccc(O)cc12
10.5	QSARToolbox	0	-1	CCCCCS	CCCCC[S-]	mol38515	CCCCCS
4.67999982833862	QSARToolbox	0	-1	Cc1cccc(CCC(=O)O)c1	Cc1cccc(CCC(=O)[O-])c1	mol2095	Cc1cccc(CCC(=O)O)c1
3.82999992370605	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.83999991416931	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.61999988555908	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.84999990463257	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
14.3699998855591	QSARToolbox	-1	-2	O=C([O-])CO	O=C([O-])[CH-]O,O=C(O)[CH-][O-],O=C([O-])C[O-]	mol2241	O=C(O)CO
3.8199999332428	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
9.09000015258789	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
3.5	QSARToolbox	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.28000020980835	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
1.22000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
5.3899998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1,O=[N+]([O-])c1ccc(P(=O)([O-])O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
4.40000009536743	QSARToolbox	0	-1	CC1=C(C)[C@H]([C@H](C)C(=O)O)CC1=O	CC1=C(C)[C@H]([C@H](C)C(=O)[O-])CC1=O	mol13863	CC1=C(C)C(C(C)C(=O)O)CC1=O
3.04999995231628	QSARToolbox	-1	-2	O=C([O-])c1ccc(C(=O)O)s1	O=C([O-])c1ccc(C(=O)[O-])s1	mol33911	O=C(O)c1ccc(C(=O)O)s1
2.74000000953674	QSARToolbox	0	-1	CC[C@H](C(=O)O)C(CC)(CC)C(=O)O	CC[C@H](C(=O)O)C(CC)(CC)C(=O)[O-],CC[C@H](C(=O)[O-])C(CC)(CC)C(=O)O	mol32974	CCC(C(=O)O)C(CC)(CC)C(=O)O
3.17000007629395	QSARToolbox	0	-1	O=C(O)C=C(F)F	O=C([O-])C=C(F)F	mol31718	O=C(O)C=C(F)F
4.09000015258789	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.0	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.11999988555908	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
3.92000007629395	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.1100001335144	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.90000009536743	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.8600001335144	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
9.52999973297119	QSARToolbox	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.47000026702881	QSARToolbox	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
2.35999989509583	QSARToolbox	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol12492	CCCC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol12492	CCCC(N)C(=O)O
9.0	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
8.76000022888184	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
8.97000026702881	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
6.1399998664856	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
9.02999973297119	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
3.59999990463257	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
5.42000007629395	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.41000008583069	QSARToolbox	0	-1	CCCC[P@@H](=O)O	CCCC[P@@H](=O)[O-]	mol1749	CCCC[P@@H](=O)O
3.72000002861023	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.74000000953674	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.71600008010864	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.79999995231628	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
9.92000007629395	QSARToolbox	0	-1	C=CCc1cccc(O)c1OC	C=CCc1cccc([O-])c1OC	mol11222	C=CCc1cccc(O)c1OC
5.19000005722046	QSARToolbox	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.89000010490417	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.74000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.00999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.91000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.75	QSARToolbox	-1	-2	O=P([O-])(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
7.53999996185303	QSARToolbox	-2	-3	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	O=P([O-])([O-])CCP(=O)([O-])O	mol8964	O=P(O)(O)CCP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
3.85999989509583	QSARToolbox	0	-1	[NH+]#C[C@H]1CCCC[C@H]1C(=O)[O-],N#C[C@H]1CCCC[C@H]1C(=O)O	N#C[C@H]1CCCC[C@H]1C(=O)[O-]	mol32558	N#CC1CCCCC1C(=O)O
8.39999961853027	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.52000045776367	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.42000007629395	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.52999973297119	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
7.73000001907349	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
3.40000009536743	QSARToolbox	0	-1	O=C(O)Cn1ccc2ccccc21	O=C([O-])Cn1ccc2ccccc21	mol13786	O=C(O)Cn1ccc2ccccc21
3.30999994277954	QSARToolbox	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
10.1999998092651	QSARToolbox	-1	-2	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	O=c1[n-]cnc2[n-]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.38000011444092	QSARToolbox	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
3.34999990463257	QSARToolbox	1	0	CN(CC(=O)NCC(=O)NCC(=O)O)C(=[OH+])CN,CN(CC(=[OH+])NCC(=O)NCC(=O)O)C(=O)CN,CN(CC(=O)NCC(=O)NCC(O)=[OH+])C(=O)CN,CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)C[NH3+],CN(CC(=O)NCC(=[OH+])NCC(=O)O)C(=O)CN	CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN,CN(CC(=O)NCC(=O)NCC(=O)[O-])C(=O)C[NH3+]	mol34151	CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN
4.48999977111816	QSARToolbox	-1	-2	O=C([O-])c1cccc(Cl)c1C(=O)O,O=C(O)c1cccc(Cl)c1C(=O)[O-]	O=C([O-])c1cccc(Cl)c1C(=O)[O-]	mol10488	O=C(O)c1cccc(Cl)c1C(=O)O
2.0	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1C(=O)O	O=C([O-])c1cccc(Cl)c1C(=O)O,O=C(O)c1cccc(Cl)c1C(=O)[O-]	mol10488	O=C(O)c1cccc(Cl)c1C(=O)O
3.10999989509583	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)O	mol38516	CC(C)CC(NC(=O)C(N)COP(=O)(O)O)C(=O)O
2.3199999332428	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](Cl)C(=O)O	O=C(O)[C-](Cl)[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](Cl)C(=O)O,O=C([O-])[C@H](O)[C@@H](Cl)C(=O)O,O=C(O)[C@H](O)[C@@H](Cl)C(=O)[O-],O=C(O)[C@H]([O-])[C@@H](Cl)C(=O)O	mol33022	O=C(O)C(O)C(Cl)C(=O)O
3.51999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
3.23000001907349	QSARToolbox	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.13000011444092	QSARToolbox	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.19000005722046	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
4.15000009536743	QSARToolbox	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.13000011444092	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
4.8899998664856	QSARToolbox	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol32448	CC1CCC(C(=O)O)CC1
7.53999996185303	QSARToolbox	0	-1	CC1=C(Cl)C(=O)NC1=O	CC1=C(Cl)C(=O)[N-]C1=O	mol34117	CC1=C(Cl)C(=O)NC1=O
2.97000002861023	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol923	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
3.50999999046326	QSARToolbox	0	-1	O=C(O)[C@@H]1CC1(Cl)Cl	O=C([O-])[C@@H]1CC1(Cl)Cl	mol12337	O=C(O)C1CC1(Cl)Cl
3.07999992370605	QSARToolbox	0	-1	O=C(O)[C@]12C[C@]([N+](=O)[O-])(C1)C2	O=C([O-])[C@]12C[C@]([N+](=O)[O-])(C1)C2	mol22337	O=C(O)C12CC([N+](=O)[O-])(C1)C2
9.38000011444092	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.40999984741211	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.39999961853027	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.85000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.22000026702881	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.05000019073486	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.42000007629395	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
11.5200004577637	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.28999996185303	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.11999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.02000045776367	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
10.1800003051758	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.36999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
10.9300003051758	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.15999984741211	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
4.55000019073486	QSARToolbox	0	-1	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
9.18000030517578	QSARToolbox	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
3.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F	O=[N+]([O-])C(F)(F)C([O-])(C(F)(F)F)C(F)(F)F	mol9258	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F
9.51000022888184	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.63000011444092	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.52000045776367	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
12.1000003814697	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.5	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.90999984741211	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.56999969482422	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.10000038146973	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.97000026702881	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.10999965667725	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.0	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.86999988555908	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.3100004196167	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.60000038146973	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.75	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
4.51999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
3.80999994277954	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.91000008583069	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.83999991416931	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.90000009536743	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.98000001907349	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.9300000667572	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.89800000190735	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
4.84000015258789	QSARToolbox	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
1.76999998092651	QSARToolbox	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
5.96000003814697	QSARToolbox	1	0	C[NH2+]O	CNO	mol3077	CNO
6.23999977111816	QSARToolbox	1	0	C[NH2+]O	CNO	mol3077	CNO
3.70000004768372	QSARToolbox	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.74000000953674	QSARToolbox	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	C[C@](O)(CCl)C(=O)O	C[C@](O)(CCl)C(=O)[O-]	mol22266	CC(O)(CCl)C(=O)O
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(F)c(F)c1	O=C([O-])c1ccc(F)c(F)c1	mol21732	O=C(O)c1ccc(F)c(F)c1
4.98000001907349	QSARToolbox	0	-1	COC(=O)C(C)(C)C(C)(C)C(=O)O	COC(=O)C(C)(C)C(C)(C)C(=O)[O-]	mol10926	COC(=O)C(C)(C)C(C)(C)C(=O)O
4.51000022888184	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.30000019073486	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.88000011444092	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.51999998092651	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.46999979019165	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.36999988555908	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2CCCCC2)C1=O	mol34372	CN1C(=O)NC(=O)C(C)(C2CCCCC2)C1=O
9.34000015258789	QSARToolbox	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
2.0699999332428	QSARToolbox	1	0	N[C@H](COP(O)(O)=[OH+])C(=O)O,N[C@H](COP(=O)(O)O)C(O)=[OH+],[NH3+][C@H](COP(=O)(O)O)C(=O)O	[NH3+][C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)(O)O)C(=O)O	mol34108	NC(COP(=O)(O)O)C(=O)O
5.67000007629395	QSARToolbox	-1	-2	[NH3+][C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)([O-])O)C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol34108	NC(COP(=O)(O)O)C(=O)O
9.69999980926514	QSARToolbox	-2	-3	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol34108	NC(COP(=O)(O)O)C(=O)O
4.32000017166138	QSARToolbox	0	-1	C=CCc1cccc(C(=O)O)c1	C=CCc1cccc(C(=O)[O-])c1	mol11191	C=CCc1cccc(C(=O)O)c1
8.5	QSARToolbox	0	-1	O=C(Cc1ccccn1)NO,O=C(Cc1cccc[nH+]1)N[O-]	O=C(Cc1ccccn1)[N-]O,O=C([CH-]c1ccccn1)NO,O=C(Cc1ccccn1)N[O-]	mol38517	O=C(Cc1ccccn1)NO
3.82999992370605	QSARToolbox	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.82699990272522	QSARToolbox	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
2.90000009536743	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
1.10000002384186	QSARToolbox	0	-1	CC(C)CCOP(=O)(O)OCCC(C)C	CC(C)CCOP(=O)([O-])OCCC(C)C	mol34205	CC(C)CCOP(=O)(O)OCCC(C)C
3.11999988555908	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.23000001907349	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.83999991416931	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.04999995231628	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.27999997138977	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.1800000667572	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
9.40999984741211	QSARToolbox	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
10.0	QSARToolbox	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
3.84999990463257	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.44999980926514	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.5	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.95000004768372	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
2.0	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc(Cl)cc1	O=C([O-])C(=O)Nc1ccc(Cl)cc1	mol23434	O=C(O)C(=O)Nc1ccc(Cl)cc1
1.57000005245209	QSARToolbox	0	-1	CCCCCCCCOP(=O)(O)O	CCCCCCCCOP(=O)([O-])O	mol33870	CCCCCCCCOP(=O)(O)O
1.13999998569489	QSARToolbox	1	0	O=P(O)(O)Cc1cc[nH+]cc1,OP(O)(=[OH+])Cc1ccncc1	O=P(O)(O)Cc1ccncc1,O=P([O-])(O)Cc1cc[nH+]cc1	mol34127	O=P(O)(O)Cc1ccncc1
2.66000008583069	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.61999988555908	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.73000001907349	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.65000009536743	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.59999990463257	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.3199999332428	QSARToolbox	1	0	N[C@H](C(=O)O)[C@@H](O)CC(O)=[OH+],[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)O,N[C@H](C(=O)O)[C@@H]([OH2+])CC(=O)O,N[C@H](C(O)=[OH+])[C@@H](O)CC(=O)O	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
4.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
9.5600004196167	QSARToolbox	-1	-2	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	N[C@H](C(=O)O)[C@@H]([O-])CC(=O)[O-],N[C@H](C(=O)[O-])[C@@H]([O-])CC(=O)O,N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	mol33035	NC(C(=O)O)C(O)CC(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
4.23000001907349	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
1.99000000953674	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.95000004768372	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.6199998855591	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.97000002861023	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.1499996185303	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
14.3000001907349	QSARToolbox	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
14.3400001525879	QSARToolbox	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
10.6000003814697	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)N(C)C)cc1	COc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34130	COc1ccc(NS(=O)(=O)N(C)C)cc1
10.6400003433228	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)N(C)C)cc1	COc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34130	COc1ccc(NS(=O)(=O)N(C)C)cc1
10.0	QSARToolbox	0	-1	CCc1ccc(O)cc1	CCc1ccc([O-])cc1	mol2564	CCc1ccc(O)cc1
6.59000015258789	QSARToolbox	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
4.03999996185303	QSARToolbox	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.25999999046326	QSARToolbox	0	-1	Cc1[nH+]cc(C(=O)[O-])s1,Cc1ncc(C(=O)O)s1	Cc1ncc(C(=O)[O-])s1	mol13648	Cc1ncc(C(=O)O)s1
8.65999984741211	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(O)c1	CCOP(=O)(OCC)c1cccc([O-])c1	mol30725	CCOP(=O)(OCC)c1cccc(O)c1
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.29900002479553	QSARToolbox	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
4.59999990463257	QSARToolbox	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
8.84000015258789	QSARToolbox	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.0	QSARToolbox	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
8.35999965667725	QSARToolbox	0	-1	Oc1cc(I)cc2ccccc12	[O-]c1cc(I)cc2ccccc12	mol11280	Oc1cc(I)cc2ccccc12
2.49000000953674	QSARToolbox	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.55999994277954	QSARToolbox	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
10.1000003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
11.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
11.6000003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
3.98000001907349	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.09999990463257	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.99000000953674	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.80000019073486	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.9300000667572	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
9.32999992370606	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
8.39999961853027	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
3.49000000953674	QSARToolbox	0	-1	CCOC(=O)C(C)(C)C(=O)O	CCOC(=O)C(C)(C)C(=O)[O-]	mol10017	CCOC(=O)C(C)(C)C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1sccc1[N+](=O)[O-]	O=C([O-])c1sccc1[N+](=O)[O-]	mol14204	O=C(O)c1sccc1[N+](=O)[O-]
9.39999961853027	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.55000019073486	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.51000022888184	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.23999977111816	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
8.5	QSARToolbox	0	-1	CC(C)=NNS(C)(=O)=O	CC(C)=N[N-]S(C)(=O)=O	mol13492	CC(C)=NNS(C)(=O)=O
8.10000038146973	QSARToolbox	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
3.52999997138977	QSARToolbox	0	-1	O=C(O)CSc1cccc(Br)c1	O=C([O-])CSc1cccc(Br)c1	mol10745	O=C(O)CSc1cccc(Br)c1
3.49000000953674	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.48000001907349	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	CC(C)(SCC(=O)[O-])C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
2.14000010490417	QSARToolbox	1	0	[NH3+][C@H](CCCC(=O)O)C(=O)O	[NH3+][C@H](CCCC(=O)[O-])C(=O)O,[NH3+][C@H](CCCC(=O)O)C(=O)[O-],N[C@H](CCCC(=O)O)C(=O)O	mol8448	NC(CCCC(=O)O)C(=O)O
4.21000003814697	QSARToolbox	0	-1	[NH3+][C@H](CCCC(=O)[O-])C(=O)O,[NH3+][C@H](CCCC(=O)O)C(=O)[O-],N[C@H](CCCC(=O)O)C(=O)O	[NH3+][C@H](CCCC(=O)[O-])C(=O)[O-],N[C@H](CCCC(=O)[O-])C(=O)O,N[C@H](CCCC(=O)O)C(=O)[O-]	mol8448	NC(CCCC(=O)O)C(=O)O
2.51999998092651	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Br)c1	O=C([O-])CS(=O)(=O)c1cccc(Br)c1	mol10766	O=C(O)CS(=O)(=O)c1cccc(Br)c1
2.52300000190735	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Br)c1	O=C([O-])CS(=O)(=O)c1cccc(Br)c1	mol10766	O=C(O)CS(=O)(=O)c1cccc(Br)c1
12.1000003814697	QSARToolbox	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
12.1400003433228	QSARToolbox	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
12.1999998092651	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.6000003814697	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.5500001907349	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.2299995422363	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
3.02999997138977	QSARToolbox	0	-1	O=C(O)COCCOCC(=O)O	O=C([O-])COCCOCC(=O)O	mol9589	O=C(O)COCCOCC(=O)O
8.73999977111816	QSARToolbox	0	-1	Oc1cc(Br)c2ccccc2c1	[O-]c1cc(Br)c2ccccc2c1	mol11279	Oc1cc(Br)c2ccccc2c1
10.0100002288818	QSARToolbox	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
2.84999990463257	QSARToolbox	1	0	[O-]c1cc[nH+]c2ccc[nH+]c12,Oc1ccnc2ccc[nH+]c12,Oc1cc[nH+]c2cccnc12	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	mol2477	Oc1ccnc2cccnc12
2.89000010490417	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C(=O)[O-])c(C)[nH+]1,Cc1cc(C(=O)[O-])c(C(=O)O)c(C)[nH+]1,Cc1cc(C(=O)O)c(C(=O)O)c(C)n1	Cc1cc(C(=O)O)c(C(=O)[O-])c(C)n1,Cc1cc(C(=O)[O-])c(C(=O)[O-])c(C)[nH+]1,Cc1cc(C(=O)[O-])c(C(=O)O)c(C)n1	mol34295	Cc1cc(C(=O)O)c(C(=O)O)c(C)n1
1.5900000333786	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.82000005245209	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
9.89999961853027	QSARToolbox	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
10.0	QSARToolbox	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
3.4300000667572	QSARToolbox	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
3.60999989509583	QSARToolbox	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.42000007629395	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.98000001907349	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.52999997138977	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.5	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.21000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1SP(=O)(O)O	O=C([O-])c1ccccc1SP(=O)(O)O	mol34322	O=C(O)c1ccccc1SP(=O)(O)O
4.82000017166138	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.82102012634277	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
8.35000038146973	QSARToolbox	0	-1	Nc1nc([S-])c2ncn([C@H]3O[C@H](C[OH2+])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[OH2+])c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H]([OH2+])[C@@H]3O)c2n1,[NH3+]c1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH+]1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2n1,[NH-]c1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	mol32582	Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
8.32999992370606	QSARToolbox	0	-1	Nc1nc([S-])c2ncn([C@H]3O[C@H](C[OH2+])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[OH2+])c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H]([OH2+])[C@@H]3O)c2n1,[NH3+]c1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH+]1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2n1,[NH-]c1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	mol32582	Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
9.0600004196167	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
8.93000030517578	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
8.94999980926514	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.05000019073486	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.97999954223633	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.93000030517578	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
10.7200002670288	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.19999980926514	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
10.3299999237061	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.89999961853027	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.85000038146973	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.63000011444092	QSARToolbox	-1	-2	CN1C(=O)NC(=O)[C@H]1CC(=O)[O-],CN1C(=O)[N-]C(=O)[C@H]1CC(=O)O	CN1C(=O)[N-]C(=O)[C@H]1CC(=O)[O-]	mol34336	CN1C(=O)NC(=O)C1CC(=O)O
2.45000004768372	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.5	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.39000010490417	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
3.79999995231628	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.75	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
6.57999992370606	QSARToolbox	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
1.88999998569489	QSARToolbox	0	-1	CCCCC#CC#CC(=O)O	CCCCC#CC#CC(=O)[O-]	mol10870	CCCCC#CC#CC(=O)O
1.29999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(P(=O)(O)O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
6.26999998092651	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])[O-])c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
7.76999998092651	QSARToolbox	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8100004196167	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8400001525879	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
5.09000015258789	QSARToolbox	0	-1	CC(=O)c1ccc(O)c([N+](=O)[O-])c1	CC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10567	CC(=O)c1ccc(O)c([N+](=O)[O-])c1
8.0	QSARToolbox	0	-1	[NH3+]CCCCCCCCCCP(=O)([O-])O,NCCCCCCCCCCP(=O)(O)O	NCCCCCCCCCCP(=O)([O-])O,[NH3+]CCCCCCCCCCP(=O)([O-])[O-]	mol5273	NCCCCCCCCCCP(=O)(O)O
5.34000015258789	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC	CCC(CC)(C(=O)[O-])C(CC)(CC)C(=O)OC	mol11832	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC
2.61999988555908	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
2.59999990463257	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
11.1000003814697	QSARToolbox	0	-1	COc1cccc(O[C@@](O)(CBr)c2ccccc2)c1	COc1cccc(O[C@@]([O-])(CBr)c2ccccc2)c1	mol34181	COc1cccc(OC(O)(CBr)c2ccccc2)c1
11.1199998855591	QSARToolbox	0	-1	COc1cccc(O[C@@](O)(CBr)c2ccccc2)c1	COc1cccc(O[C@@]([O-])(CBr)c2ccccc2)c1	mol34181	COc1cccc(OC(O)(CBr)c2ccccc2)c1
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
3.57999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
4.51999998092651	QSARToolbox	0	-1	Cc1cc(C(=O)O)cc(C)c1C	Cc1cc(C(=O)[O-])cc(C)c1C	mol11218	Cc1cc(C(=O)O)cc(C)c1C
18.0	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.5	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
17.1000003814697	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
17.9699993133545	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
15.539999961853	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.0699996948242	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.8099994659424	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
4.09999990463257	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1	Cc1cc(C)c(C)c(C(=O)[O-])c1	mol11215	Cc1cc(C)c(C)c(C(=O)O)c1
3.64000010490417	QSARToolbox	0	-1	COP(=O)(OC)c1ccc(C(=O)O)cc1	COP(=O)(OC)c1ccc(C(=O)[O-])cc1	mol11056	COP(=O)(OC)c1ccc(C(=O)O)cc1
3.58999991416931	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
3.78999996185303	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
1.21000003814697	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
4.55000019073486	QSARToolbox	0	-1	C=C=C(C)C(C)(C)C(=O)O	C=C=C(C)C(C)(C)C(=O)[O-]	mol13099	C=C=C(C)C(C)(C)C(=O)O
4.55000019073486	QSARToolbox	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.28999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(Cl)c1	O=C([O-])C=Cc1cccc(Cl)c1	mol32478	O=C(O)C=Cc1cccc(Cl)c1
4.32000017166138	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])c2cccccc1-2	O=C([O-])c1cc([N+](=O)[O-])c2cccccc1-2	mol34348	O=C(O)c1cc([N+](=O)[O-])c2cccccc1-2
4.40000009536743	QSARToolbox	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
2.34999990463257	QSARToolbox	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
1.12000000476837	QSARToolbox	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
2.16000008583069	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.09999990463257	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.28999996185303	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.96000003814697	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.95099997520447	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
7.0	QSARToolbox	-2	-3	C[C@H](CP(=O)([O-])O)P(=O)([O-])O,C[C@H](CP(=O)(O)O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)(O)O	C[C@H](CP(=O)([O-])O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)([O-])O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
2.59999990463257	QSARToolbox	-1	-2	C[C@H](CP(=O)(O)O)P(=O)([O-])O,C[C@H](CP(=O)([O-])O)P(=O)(O)O	C[C@H](CP(=O)([O-])O)P(=O)([O-])O,C[C@H](CP(=O)(O)O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)(O)O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
2.0	QSARToolbox	0	-1	C[C@H](CP(=O)(O)O)P(=O)(O)O	C[C@H](CP(=O)(O)O)P(=O)([O-])O,C[C@H](CP(=O)([O-])O)P(=O)(O)O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
0.550000011920929	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.87999999523163	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)(C)OC(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol38518	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1c(F)cc(F)cc1F	O=C([O-])c1c(F)cc(F)cc1F	mol38519	O=C(O)c1c(F)cc(F)cc1F
2.34999990463257	QSARToolbox	0	-1	Nc1ccc2ccccc2c1S(=O)(=O)O,[NH3+]c1ccc2ccccc2c1S(=O)(=O)[O-]	Nc1ccc2ccccc2c1S(=O)(=O)[O-]	mol5289	Nc1ccc2ccccc2c1S(=O)(=O)O
-0.330000013113022	QSARToolbox	1	0	C[C@H]([NH3+])S(=O)(=O)O	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	mol33099	CC(N)S(=O)(=O)O
9.61400032043457	QSARToolbox	0	-1	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	C[C@H](N)S(=O)(=O)[O-]	mol33099	CC(N)S(=O)(=O)O
8.82359981536865	QSARToolbox	0	-1	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	C[C@H](N)S(=O)(=O)[O-]	mol33099	CC(N)S(=O)(=O)O
10.3000001907349	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.2299995422363	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.3999996185303	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
2.94000005722046	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
3.29999995231628	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.76999998092651	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.78999996185303	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.20000004768372	QSARToolbox	0	-1	O=C(O)COc1ccccc1O	O=C(O)COc1ccccc1[O-],O=C([O-])COc1ccccc1O	mol10413	O=C(O)COc1ccccc1O
2.82999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.32999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.83100008964539	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
4.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.26000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.32000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.40000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
5.44999980926514	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
11.8999996185303	QSARToolbox	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
11.8599996566772	QSARToolbox	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
7.86999988555908	QSARToolbox	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
8.27999973297119	QSARToolbox	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
10.1999998092651	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
9.85000038146973	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.1800003051758	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
11.1899995803833	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.58999991416931	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
1.17999994754791	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
1.25	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
8.27999973297119	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CP(=O)(c1ccccc1)c1ccccc1	O=C([O-])CP(=O)(c1ccccc1)c1ccccc1	mol833	O=C(O)CP(=O)(c1ccccc1)c1ccccc1
2.25	QSARToolbox	0	-1	CC(C)COC(=S)S	CC(C)COC(=S)[S-]	mol9445	CC(C)COC(=S)S
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.30999994277954	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
5.73000001907349	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.05000019073486	QSARToolbox	0	-1	CC(O)=CC(=O)O	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
4.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc(Cl)c1O	O=[N+]([O-])c1cc(Cl)cc(Cl)c1[O-]	mol30654	O=[N+]([O-])c1cc(Cl)cc(Cl)c1O
9.6899995803833	QSARToolbox	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
3.5	QSARToolbox	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
2.0	QSARToolbox	0	-1	Cc1c(F)c(F)c(C(=O)O)c(F)c1F	Cc1c(F)c(F)c(C(=O)[O-])c(F)c1F	mol746	Cc1c(F)c(F)c(C(=O)O)c(F)c1F
6.90000009536743	QSARToolbox	0	-1	CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O	CCn1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nc1=O	mol38520	CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
11.1000003814697	QSARToolbox	0	-1	O[C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	[O-][C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	mol34182	OC(CBr)(Oc1ccc(Cl)cc1)c1ccccc1
11.0699996948242	QSARToolbox	0	-1	O[C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	[O-][C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	mol34182	OC(CBr)(Oc1ccc(Cl)cc1)c1ccccc1
10.1000003814697	QSARToolbox	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.1999998092651	QSARToolbox	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
9.06999969482422	QSARToolbox	0	-1	O=[N+]([O-])C(CO)CO	O=[N+]([O-])C(C[O-])CO,O=[N+]([O-])[C-](CO)CO	mol12483	O=[N+]([O-])C(CO)CO
6.86999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
3.5699999332428	QSARToolbox	0	-1	O=C(O)[C@H]1CC1(Br)Br	O=C([O-])[C@H]1CC1(Br)Br	mol12338	O=C(O)C1CC1(Br)Br
8.01000022888184	QSARToolbox	0	-1	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11623	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O
9.60000038146973	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1cccc(Cl)c1	O=C(c1ccccc1)N([O-])c1cccc(Cl)c1	mol31460	O=C(c1ccccc1)N(O)c1cccc(Cl)c1
9.46000003814697	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1cccc(Cl)c1	O=C(c1ccccc1)N([O-])c1cccc(Cl)c1	mol31460	O=C(c1ccccc1)N(O)c1cccc(Cl)c1
3.40000009536743	QSARToolbox	1	0	N[C@H](CCC(=[OH+])NNc1ccc(CO)cc1)C(=O)O,N[C@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=[OH+],N[C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)O,N[C@H](CCC(=O)NNc1ccc(C[OH2+])cc1)C(=O)O,[NH3+][C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)[O-],[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O	N[C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)[O-],[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-],N[C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O	mol38521	NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O
3.53999996185303	QSARToolbox	0	-1	O=C(O)COC1CCCCC1	O=C([O-])COC1CCCCC1	mol22341	O=C(O)COC1CCCCC1
3.24000000953674	QSARToolbox	0	-1	CCCCCCP(=O)(O)CCCCCC	CCCCCCP(=O)([O-])CCCCCC	mol14277	CCCCCCP(=O)(O)CCCCCC
4.17000007629395	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
6.0	QSARToolbox	0	-1	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1[O-]	mol21704	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O
5.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.15000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
6.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.26000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.90999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
8.59000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
7.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.21199989318848	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
4.25	QSARToolbox	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
4.1100001335144	QSARToolbox	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
1.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)C=Cc1ccccc1	O=C([O-])C(=O)C=Cc1ccccc1	mol32286	O=C(O)C(=O)C=Cc1ccccc1
4.36999988555908	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.54999995231628	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
2.55999994277954	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
3.54999995231628	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.22000002861023	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
4.3600001335144	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
3.89000010490417	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.34999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.25	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.34500002861023	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.25999999046326	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
7.59999990463257	QSARToolbox	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
3.84999990463257	QSARToolbox	0	-1	COCc1ccccc1C(=O)O	COCc1ccccc1C(=O)[O-]	mol12552	COCc1ccccc1C(=O)O
12.2200002670288	QSARToolbox	0	-1	OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	[O-][C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O,[O-]C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1[C@H](O)[C@H](CO)O[C@@H]1O,[O-][C@H]1[C@@H](O)[C@@H](O)O[C@H]1CO	mol38522	OCC1OC(O)C(O)C1O
4.75	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.84999990463257	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.82000017166138	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
7.90000009536743	QSARToolbox	0	-1	O=C(CS)OCCS,[OH+]=C(C[S-])OCCS,[OH+]=C(CS)OCC[S-]	O=C(C[S-])OCCS,[OH+]=C(C[S-])OCC[S-],O=C(CS)OCC[S-]	mol34417	O=C(CS)OCCS
2.89000010490417	QSARToolbox	0	-1	CNC(=S)S	CNC(=S)[S-]	mol8956	CNC(=S)S
9.0600004196167	QSARToolbox	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
9.75	QSARToolbox	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
5.51000022888184	QSARToolbox	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
4.98999977111816	QSARToolbox	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
2.86999988555908	QSARToolbox	-1	-2	CC(O)(P(=O)([O-])O)P(=O)(O)O	CC(O)(P(=O)([O-])O)P(=O)([O-])O,CC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
1.35000002384186	QSARToolbox	0	-1	CC(O)(P(=O)(O)O)P(=O)(O)O	CC(O)(P(=O)([O-])O)P(=O)(O)O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
7.03000020980835	QSARToolbox	-2	-3	CC(O)(P(=O)([O-])O)P(=O)([O-])O,CC(O)(P(=O)([O-])[O-])P(=O)(O)O	CC(O)(P(=O)([O-])[O-])P(=O)([O-])O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
8.85999965667725	QSARToolbox	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.64000034332275	QSARToolbox	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
3.92000007629395	QSARToolbox	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
3.82999992370605	QSARToolbox	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
8.84000015258789	QSARToolbox	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
3.77999997138977	QSARToolbox	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
5.07000017166138	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.69999980926514	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.90000009536743	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.01000022888184	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.19000005722046	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.84999990463257	QSARToolbox	0	-1	COc1ccccc1[Se]CC(=O)O	COc1ccccc1[Se]CC(=O)[O-]	mol11027	COc1ccccc1[Se]CC(=O)O
3.86999988555908	QSARToolbox	0	-1	COc1ccccc1[Se]CC(=O)O	COc1ccccc1[Se]CC(=O)[O-]	mol11027	COc1ccccc1[Se]CC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	mol38523	NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
6.3899998664856	QSARToolbox	-1	-2	[O-]C(O)=C(O)c1ccccc1,[O-]C(=C(O)O)c1ccccc1	[O-]C(O)=C([O-])c1ccccc1,[O-]C([O-])=C(O)c1ccccc1	mol14116	OC(O)=C(O)c1ccccc1
7.94999980926514	QSARToolbox	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1
2.4300000667572	QSARToolbox	0	-1	NNc1cccc(S(=O)(=O)O)c1,N[NH2+]c1cccc(S(=O)(=O)[O-])c1,[NH3+]Nc1cccc(S(=O)(=O)[O-])c1	NNc1cccc(S(=O)(=O)[O-])c1	mol8883	NNc1cccc(S(=O)(=O)O)c1
4.59999990463257	QSARToolbox	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
7.78999996185303	QSARToolbox	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
7.67999982833862	QSARToolbox	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
2.44000005722046	QSARToolbox	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
2.52999997138977	QSARToolbox	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
8.93000030517578	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.0	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.69036960601807	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.89999961853027	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.85999965667725	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.94999980926514	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.81999969482422	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
10.1000003814697	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.01000022888184	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.92000007629395	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.72999954223633	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.02000045776367	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
4.90000009536743	QSARToolbox	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
5.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccnc1S,OC(=[OH+])c1cccnc1[S-],O=C([O-])c1ccc[nH+]c1S	O=C([O-])c1cccnc1S,O=C(O)c1cccnc1[S-]	mol34414	O=C(O)c1cccnc1S
3.8199999332428	QSARToolbox	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
7.80000019073486	QSARToolbox	0	-1	O=c1oc2cc(O)ccc2cc1-c1ccccc1	O=c1oc2cc([O-])ccc2cc1-c1ccccc1	mol14802	O=c1oc2cc(O)ccc2cc1-c1ccccc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1	mol15578	Cc1ccc(S(=O)(=O)NC(CC(N)=O)C(=O)O)cc1
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.0699999332428	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.0	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.3999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.0100002288818	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.07999992370605	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.1199998855591	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.4399995803833	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6499996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.5	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]	mol34362	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]
10.1000003814697	QSARToolbox	0	-1	CCc1cc(C)cc(O)c1	CCc1cc(C)cc([O-])c1	mol1372	CCc1cc(C)cc(O)c1
5.13000011444092	QSARToolbox	0	-1	Nc1cc(N)cc(C(=O)O)c1,Nc1cc([NH3+])cc(C(=O)[O-])c1	Nc1cc(N)cc(C(=O)[O-])c1	mol22696	Nc1cc(N)cc(C(=O)O)c1
4.19999980926514	QSARToolbox	0	-1	CN1C(=O)C(CCCc2ccccc2)C(=O)N(C)C1=O	Cn1c(=O)[c-](CCCc2ccccc2)c(=O)n(C)c1=O	mol34129	CN1C(=O)C(CCCc2ccccc2)C(=O)N(C)C1=O
1.41999995708466	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
4.57000017166138	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
6.59999990463257	QSARToolbox	0	-1	O=Cc1ccc(O)cc1Cl	O=Cc1ccc([O-])cc1Cl	mol10059	O=Cc1ccc(O)cc1Cl
5.44999980926514	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+][C@H]1CCCC[C@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@H]1O	O=S(=O)([O-])CN[C@H]1CCCC[C@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@H]1[O-]	mol38524	O=S(=O)(O)CNC1CCCCC1O
4.82999992370606	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.48000001907349	QSARToolbox	0	-1	CC(C)COc1ccc(C(=O)O)cc1	CC(C)COc1ccc(C(=O)[O-])cc1	mol13211	CC(C)COc1ccc(C(=O)O)cc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(C(F)(F)F)c1	O=C([O-])c1cccc(C(F)(F)F)c1	mol17832	O=C(O)c1cccc(C(F)(F)F)c1
3.75	QSARToolbox	0	-1	O=C(O)c1cccc(C(F)(F)F)c1	O=C([O-])c1cccc(C(F)(F)F)c1	mol17832	O=C(O)c1cccc(C(F)(F)F)c1
4.23000001907349	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.23999977111816	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
5.65000009536743	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
5.25	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
6.44000005722046	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.69999980926514	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.55000019073486	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.3899998664856	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(O)c1	O=C([O-])C=Cc1cccc(O)c1,O=C(O)C=Cc1cccc([O-])c1	mol32484	O=C(O)C=Cc1cccc(O)c1
8.10000038146973	QSARToolbox	0	-1	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]	[N-]=C(NC(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-]C(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NC(=O)c1ccccc1	mol28071	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]
7.40999984741211	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.32000017166138	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.25	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
3.55999994277954	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.99000000953674	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.00999999046326	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.0	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.97000002861023	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
9.55000019073486	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
10.9799995422363	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
12.3999996185303	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.73000001907349	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
4.57999992370606	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
1.29999995231628	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
9.90999984741211	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
1.20000004768372	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
8.69999980926514	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
7.25	QSARToolbox	0	-1	COC(=O)C(C#[NH+])=Cc1ccc([O-])cc1,COC(=O)C(C#N)=Cc1ccc(O)cc1	COC(=O)C(C#N)=Cc1ccc([O-])cc1	mol38525	COC(=O)C(C#N)=Cc1ccc(O)cc1
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
1.50999999046326	QSARToolbox	1	0	C[C@]1(P(O)(O)=[OH+])CCC(=O)N1,C[C@]1(P(=O)(O)O)CCC(=[OH+])N1	C[C@]1(P(=O)(O)O)CCC(=O)N1	mol34161	CC1(P(=O)(O)O)CCC(=O)N1
9.14999961853027	QSARToolbox	1	0	C[N+](C)(C)CC(=O)NN=CCc1ccccc1	C[N+](C)(C)CC(=O)[N-]N=CCc1ccccc1,C[N+](C)(C)CC(=O)NN=C[CH-]c1ccccc1	mol34302	C[N+](C)(C)CC(=O)NN=CCc1ccccc1
3.77999997138977	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
16.4500007629395	QSARToolbox	-1	-2	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	O=C([O-])c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
2.25	QSARToolbox	0	-1	CC(C)(O)CCOP(=O)(O)O	CC(C)([O-])CCOP(=O)(O)O,CC(C)(O)CCOP(=O)([O-])O	mol34354	CC(C)(O)CCOP(=O)(O)O
1.76999998092651	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)C(=O)O	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
4.61999988555908	QSARToolbox	-1	-2	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	CC(C)(C(=O)[O-])C(=O)C(=O)[O-]	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
7.40000009536743	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.78000020980835	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.38000011444092	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.57000017166138	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.39599990844727	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
3.5	QSARToolbox	1	0	O=C(O)C=Cc1c[nH]c[nH+]1,OC(=[OH+])C=Cc1c[nH]cn1	O=C([O-])C=Cc1c[nH]c[nH+]1,O=C(O)C=Cc1c[nH]cn1	mol32413	O=C(O)C=Cc1c[nH]cn1
9.80000019073486	QSARToolbox	0	-1	ON=C(Cl)c1ccccc1	[O-]N=C(Cl)c1ccccc1	mol32429	ON=C(Cl)c1ccccc1
8.19999980926514	QSARToolbox	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
1.12000000476837	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
6.1399998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
1.5	QSARToolbox	0	-1	O=C(O)c1ccc(P(=O)(O)O)cc1	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
3.95000004768372	QSARToolbox	-1	-2	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
3.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)O,CNCC(=[OH+])N[C@@H](CC(C)C)C(=O)O,CNCC(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CNCC(=O)N[C@@H](CC(C)C)C(=O)O,C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	mol38526	CNCC(=O)NC(CC(C)C)C(=O)O
7.15000009536743	QSARToolbox	-1	-2	Cc1ccc(Br)c(P(=O)([O-])O)c1	Cc1ccc(Br)c(P(=O)([O-])[O-])c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
1.80999994277954	QSARToolbox	0	-1	Cc1ccc(Br)c(P(=O)(O)O)c1	Cc1ccc(Br)c(P(=O)([O-])O)c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.48999977111816	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
1.94000005722046	QSARToolbox	0	-1	CCCC[P@@](=O)(O)OCC	CCCC[P@@](=O)([O-])OCC,CCC[CH-][P@@](=O)(O)OCC	mol34149	CCCCP(=O)(O)OCC
4.34999990463257	QSARToolbox	0	-1	C=C(C(=O)O)c1ccccc1	C=C(C(=O)[O-])c1ccccc1	mol23271	C=C(C(=O)O)c1ccccc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H]1COCCO1	O=C([O-])[C@H]1COCCO1	mol13547	O=C(O)C1COCCO1
4.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
2.65000009536743	QSARToolbox	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.34000015258789	QSARToolbox	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
9.07999992370606	QSARToolbox	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.11999988555908	QSARToolbox	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
3.25	QSARToolbox	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
2.38000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1S(=O)(=O)CCl	O=C([O-])c1ccccc1S(=O)(=O)CCl,O=C(O)c1ccccc1S(=O)(=O)[CH-]Cl	mol34160	O=C(O)c1ccccc1S(=O)(=O)CCl
9.5600004196167	QSARToolbox	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
2.76999998092651	QSARToolbox	0	-1	Cc1nn(-c2ccccc2)c([S-])c1C=[OH+],Cc1[nH+]n(-c2ccccc2)c([S-])c1C=O,Cc1nn(-c2ccccc2)c(S)c1C=O	Cc1nn(-c2ccccc2)c([S-])c1C=O	mol34326	Cc1nn(-c2ccccc2)c(S)c1C=O
2.76999998092651	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1	O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(O)c(C(=O)O)c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
3.9300000667572	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
4.88000011444092	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
1.10000002384186	QSARToolbox	1	0	C[NH2+]c1cccc(P(=O)(O)O)c1,CNc1cccc(P(O)(O)=[OH+])c1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.07999992370605	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.79999995231628	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
1.50999999046326	QSARToolbox	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
6.71000003814697	QSARToolbox	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.54999995231628	QSARToolbox	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
11.1000003814697	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(Cl)cc1	C[N-]S(=O)(=O)c1ccc(Cl)cc1	mol18056	CNS(=O)(=O)c1ccc(Cl)cc1
0.469999998807907	QSARToolbox	0	-1	COP(=O)(O)OC	COP(=O)([O-])OC	mol8961	COP(=O)(O)OC
3.65000009536743	QSARToolbox	0	-1	O=P(O)(Oc1ccccc1Cl)Oc1ccccc1Cl	O=P([O-])(Oc1ccccc1Cl)Oc1ccccc1Cl	mol34356	O=P(O)(Oc1ccccc1Cl)Oc1ccccc1Cl
3.66000008583069	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
4.67999982833862	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.60999989509583	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
2.69000005722046	QSARToolbox	0	-1	CC(C)P(CC(=O)O)CC(=O)O	CC(C)P(CC(=O)[O-])CC(=O)O	mol34167	CC(C)P(CC(=O)O)CC(=O)O
1.29999995231628	QSARToolbox	0	-1	CC(C)P(CC(=O)O)CC(=O)O	CC(C)P(CC(=O)[O-])CC(=O)O	mol34167	CC(C)P(CC(=O)O)CC(=O)O
11.0	QSARToolbox	0	-1	O[C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	[O-][C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	mol34183	OC(CBr)(Oc1cccc(Cl)c1)c1ccccc1
10.9899997711182	QSARToolbox	0	-1	O[C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	[O-][C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	mol34183	OC(CBr)(Oc1cccc(Cl)c1)c1ccccc1
10.0600004196167	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.539999961853	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.1700000762939	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
2.32999992370605	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol10773	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.70000004768372	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.0	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.5	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
10.6599998474121	QSARToolbox	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
10.7799997329712	QSARToolbox	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
8.69999980926514	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc([O-])c(I)c1)C(=O)O	mol38527	NC(Cc1ccc(O)c(I)c1)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@H](Cc1ccc(O)c(I)c1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)O	[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)O	mol38527	NC(Cc1ccc(O)c(I)c1)C(=O)O
5.57000017166138	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
1.54999995231628	QSARToolbox	1	0	N[C@@H](C(=O)O)[C@H]([OH2+])C(F)(F)F,[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F,N[C@@H](C(O)=[OH+])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.55400002002716	QSARToolbox	1	0	N[C@@H](C(=O)O)[C@H]([OH2+])C(F)(F)F,[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F,N[C@@H](C(O)=[OH+])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
7.82200002670288	QSARToolbox	0	-1	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H]([O-])C(F)(F)F,N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
5.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
10.8999996185303	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
10.9399995803833	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
1.85000002384186	QSARToolbox	0	-1	CC(=O)O[C@H](C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]	CC(=O)O[C@H](C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]	mol9758	CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(O)cc2ccccc12	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
9.77999973297119	QSARToolbox	-1	-2	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	O=C([O-])c1cc([O-])cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
2.91000008583069	QSARToolbox	-1	-2	COc1c(C(=O)[O-])cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22842	COc1c(C(=O)O)cccc1C(=O)O
6.73999977111816	QSARToolbox	-1	-2	O=[N+]([O-])c1ccccc1P(=O)([O-])O	O=[N+]([O-])c1ccccc1P(=O)([O-])[O-]	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
1.45000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1P(=O)(O)O	O=[N+]([O-])c1ccccc1P(=O)([O-])O	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
4.51000022888184	QSARToolbox	0	-1	Cn1cccc1C(=O)O	Cn1cccc1C(=O)[O-]	mol13634	Cn1cccc1C(=O)O
8.47999954223633	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccccc1,O=C([O-])CCCCCNS(=O)(=O)c1ccccc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1	mol33986	O=C(O)CCCCCNS(=O)(=O)c1ccccc1
2.13000011444092	QSARToolbox	0	-1	O=C1C=C(O)[C@@H](Cl)O1	O=C1C=C([O-])[C@@H](Cl)O1	mol33096	O=C1C=C(O)C(Cl)O1
10.6999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.0699999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.69000005722046	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.65000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
10.2299995422363	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	1	0	O=C(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)=[OH+]	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
8.51000022888184	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
9.71000003814697	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
8.10000038146973	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.48000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
0.800000011920929	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.71000003814697	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.64999997615814	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.23000001907349	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
9.89999961853027	QSARToolbox	0	-1	CC(=O)CS(C)(=O)=O	[CH2-]C(=O)CS(C)(=O)=O,CC(=O)[CH-]S(C)(=O)=O	mol9227	CC(=O)CS(C)(=O)=O
3.29999995231628	QSARToolbox	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)Oc1ccccc1C(=O)O	CC(C)(C)Oc1ccccc1C(=O)[O-]	mol38528	CC(C)(C)Oc1ccccc1C(=O)O
1.04999995231628	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.22000002861023	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.28999996185303	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.50999999046326	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.70000004768372	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
4.11999988555908	QSARToolbox	0	-1	C[C@]12C[C@](C(=O)O)(C1)C2	C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22233	CC12CC(C(=O)O)(C1)C2
9.88000011444092	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
10.6199998855591	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
10.2399997711182	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
9.89000034332275	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
4.96999979019165	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
5.01999998092651	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
4.9689998626709	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
3.90000009536743	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
1.99000000953674	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
2.08999991416931	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
1.95000004768372	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
3.71000003814697	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
9.51000022888184	QSARToolbox	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
1.9099999666214	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
10.0	QSARToolbox	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
12.8000001907349	QSARToolbox	0	-1	CC(C)COO	CC(C)CO[O-]	mol9140	CC(C)COO
6.15000009536743	QSARToolbox	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OOCC(=O)O	CC(C)(C)OOCC(=O)[O-]	mol13095	CC(C)(C)OOCC(=O)O
3.74000000953674	QSARToolbox	0	-1	O=C(O)C=CI	O=C([O-])C=CI	mol33044	O=C(O)C=CI
3.64000010490417	QSARToolbox	0	-1	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	mol10476	CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O
7.71000003814697	QSARToolbox	0	-1	C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11646	C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
7.69000005722046	QSARToolbox	0	-1	C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11646	C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
7.05999994277954	QSARToolbox	-1	-2	CCS[CH-]P(=O)(O)O,CCSCP(=O)([O-])O	CCS[CH-]P(=O)([O-])O,CCSCP(=O)([O-])[O-]	mol34118	CCSCP(=O)(O)O
11.3000001907349	QSARToolbox	0	-1	CC(C)(C)CC(C)(C)S	CC(C)(C)CC(C)(C)[S-]	mol38529	CC(C)(C)CC(C)(C)S
8.69999980926514	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.30000019073486	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.35000038146973	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
10.2700004577637	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
9.36999988555908	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
1.87000000476837	QSARToolbox	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.30000019073486	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.75	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.92999982833862	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.71000003814697	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
1.88999998569489	QSARToolbox	0	-1	O=S(=O)(O)c1ccc(Br)cc1	O=S(=O)([O-])c1ccc(Br)cc1	mol14130	O=S(=O)(O)c1ccc(Br)cc1
7.59000015258789	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1Cl	[O-]c1ccc(Cl)c(Cl)c1Cl	mol21729	Oc1ccc(Cl)c(Cl)c1Cl
12.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.82999992370606	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.26000022888184	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.48999977111816	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.8100004196167	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.5	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
13.0200004577637	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.63000011444092	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.64000034332275	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
9.14999961853027	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
13.1000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
3.46000003814697	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.52999997138977	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
8.27000045776367	QSARToolbox	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
4.19999980926514	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.28000020980835	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
9.77000045776367	QSARToolbox	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
8.0	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.03999996185303	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.11999988555908	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(Cl)cc1	O=C([O-])C=Cc1ccc(Cl)cc1	mol33056	O=C(O)C=Cc1ccc(Cl)cc1
3.91000008583069	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(Cl)cc1	O=C([O-])C=Cc1ccc(Cl)cc1	mol33056	O=C(O)C=Cc1ccc(Cl)cc1
4.69999980926514	QSARToolbox	0	-1	C[C@H](CCC(=O)O)c1ccccc1	C[C@H](CCC(=O)[O-])c1ccccc1	mol11520	CC(CCC(=O)O)c1ccccc1
6.23000001907349	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.19999980926514	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.09999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
9.06999969482422	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
7.34999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.42000007629395	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.15000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
10.0699996948242	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
8.15999984741211	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.40000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
5.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(CS(=O)(=O)C(F)(F)F)cc1	O=C(O)c1ccc([CH-]S(=O)(=O)C(F)(F)F)cc1,O=C([O-])c1ccc(CS(=O)(=O)C(F)(F)F)cc1	mol34223	O=C(O)c1ccc(CS(=O)(=O)C(F)(F)F)cc1
2.29999995231628	QSARToolbox	1	0	[NH3+][C@H](C(=O)O)C(F)(F)F,N[C@H](C(O)=[OH+])C(F)(F)F	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
5.59999990463257	QSARToolbox	0	-1	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	N[C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
2.83999991416931	QSARToolbox	0	-1	CC(C)(C)CP(=O)(O)O	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	mol28902	CC(C)(C)CP(=O)(O)O
8.64999961853027	QSARToolbox	-1	-2	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	CC(C)(C)[CH-]P(=O)([O-])O,CC(C)(C)CP(=O)([O-])[O-]	mol28902	CC(C)(C)CP(=O)(O)O
3.49000000953674	QSARToolbox	1	0	N[C@H](CCC(=[OH+])OCc1ccccc1)C(=O)O,[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)O,N[C@H](CCC(=O)OCc1ccccc1)C(O)=[OH+]	[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)[O-],N[C@H](CCC(=O)OCc1ccccc1)C(=O)O	mol38530	NC(CCC(=O)OCc1ccccc1)C(=O)O
3.25999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(=O)oc1	O=C([O-])c1ccc(=O)oc1	mol9525	O=C(O)c1ccc(=O)oc1
8.51000022888184	QSARToolbox	0	-1	COC(=O)C=Cc1ccc(O)cc1	COC(=O)C=Cc1ccc([O-])cc1	mol38531	COC(=O)C=Cc1ccc(O)cc1
12.1999998092651	QSARToolbox	0	-1	COc1ccc([C@H](O)C(F)(F)F)cc1	COc1ccc([C@H]([O-])C(F)(F)F)cc1	mol10983	COc1ccc(C(O)C(F)(F)F)cc1
12.2399997711182	QSARToolbox	0	-1	COc1ccc([C@H](O)C(F)(F)F)cc1	COc1ccc([C@H]([O-])C(F)(F)F)cc1	mol10983	COc1ccc(C(O)C(F)(F)F)cc1
4.11999988555908	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
2.0	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
1.13999998569489	QSARToolbox	0	-1	O=C(O)C(O)=C(O)C(=O)O	O=C([O-])C(O)=C(O)C(=O)O,O=C(O)C([O-])=C(O)C(=O)O	mol9124	O=C(O)C(O)=C(O)C(=O)O
6.82999992370606	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
3.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.84800004959106	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1	O=C([O-])c1ccc(C=C[N+](=O)[O-])cc1	mol10956	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
1.69000005722046	QSARToolbox	2	1	Cn1c[nH+]c(C[C@H](N)C(O)=[OH+])c1,Cn1cnc(C[C@H]([NH3+])C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)O)c1	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	mol38532	Cn1cnc(CC(N)C(=O)O)c1
2.98000001907349	QSARToolbox	1	0	NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(O)=[OH+],NCC(=[OH+])NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](CS)C(O)=[OH+],NCC(=[OH+])NCC(=O)N[C@@H](CS)C(=O)O	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol38533	NCC(=O)NCC(=O)NC(CS)C(=O)O
3.48000001907349	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.49000000953674	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.0	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
6.96999979019165	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
9.51000022888184	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]O,ON=Cc1ccccc1O	[O-]c1ccccc1C=NO,[O-]N=Cc1ccccc1O	mol10136	ON=Cc1ccccc1O
9.19999980926514	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]O,ON=Cc1ccccc1O	[O-]c1ccccc1C=NO,[O-]N=Cc1ccccc1O	mol10136	ON=Cc1ccccc1O
5.25	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.59999990463257	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.63000011444092	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.26999998092651	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
10.8999996185303	QSARToolbox	-1	-2	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	O=c1[n-]c(=O)c2[n-]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1[n-]c2[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[n-]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.15999984741211	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.82000017166138	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.65999984741211	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
13.1000003814697	QSARToolbox	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
13.1400003433228	QSARToolbox	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
15.1000003814697	QSARToolbox	-1	-2	[O-]CO	[O-]C[O-]	mol14352	OCO
13.289999961853	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.7399997711182	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.6899995803833	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.7200002670288	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
11.5	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.49000000953674	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.5	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.52999997138977	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.48000001907349	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.47000002861023	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
4.59999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1C	Cc1ccc(C(=O)[O-])c(C)c1C	mol11214	Cc1ccc(C(=O)O)c(C)c1C
10.3999996185303	QSARToolbox	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
10.4099998474121	QSARToolbox	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
3.27999997138977	QSARToolbox	1	0	O=C1NC(=[OH+])[C@@H](c2ccccc2)C1=O,O=C1NC(=[OH+])C(=O)[C@@H]1c1ccccc1,O=C1NC(=O)[C@@H](c2ccccc2)C1=[OH+]	O=C1NC(=O)[C@@H](c2ccccc2)C1=O	mol13448	O=C1NC(=O)C(c2ccccc2)C1=O
4.65000009536743	QSARToolbox	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
4.64799976348877	QSARToolbox	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
1.63999998569489	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1F	O=P([O-])(O)c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
6.80000019073486	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1F	O=P([O-])([O-])c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
7.40000009536743	QSARToolbox	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
2.08999991416931	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.32999992370605	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.5	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
5.01999998092651	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
5.01000022888184	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.63000011444092	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
4.84000015258789	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
4.98000001907349	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.54999995231628	QSARToolbox	0	-1	C=C(F)C(=O)O	C=C(F)C(=O)[O-]	mol15846	C=C(F)C(=O)O
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
9.85999965667725	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.9399995803833	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.53999996185303	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.96000003814697	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.75	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.65999984741211	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.51000022888184	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
10.8000001907349	QSARToolbox	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
10.7799997329712	QSARToolbox	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.8100004196167	QSARToolbox	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
12.0	QSARToolbox	0	-1	O=C(NCCCCO)C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCCO,O=C(NCCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCCO	O=C(NCCCC[O-])C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCCO)C(=S)[N-]CCCCO,O=C(NCCCCO)C(=S)NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCC[O-],O=C([N-]CCCC[O-])C(=[SH+])NCCCCO,O=C([N-]CCCCO)C(=S)NCCCCO	mol34342	O=C(NCCCCO)C(=S)NCCCCO
12.0200004577637	QSARToolbox	0	-1	O=C(NCCCCO)C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCCO,O=C(NCCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCCO	O=C(NCCCC[O-])C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCCO)C(=S)[N-]CCCCO,O=C(NCCCCO)C(=S)NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCC[O-],O=C([N-]CCCC[O-])C(=[SH+])NCCCCO,O=C([N-]CCCCO)C(=S)NCCCCO	mol34342	O=C(NCCCCO)C(=S)NCCCCO
7.46000003814697	QSARToolbox	0	-1	[O-]c1ccc(C=Nc2nccc[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncccn2)cc1,Oc1ccc(C=Nc2ncccn2)cc1	[O-]c1ccc(C=Nc2ncccn2)cc1	mol34169	Oc1ccc(C=Nc2ncccn2)cc1
6.07000017166138	QSARToolbox	0	-1	Cc1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)O)c21	Cc1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)[O-])c21	mol34367	Cc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
7.75	QSARToolbox	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.0	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.55999994277954	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.21000003814697	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
8.19999980926514	QSARToolbox	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
2.97000002861023	QSARToolbox	-1	-2	Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
13.2700004577637	QSARToolbox	-2	-3	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
9.80000019073486	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
10.1999998092651	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
9.97999954223633	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
4.42000007629395	QSARToolbox	0	-1	CC(C)(C)c1ccc(CC(=O)O)cc1	CC(C)(C)c1ccc(CC(=O)[O-])cc1	mol2090	CC(C)(C)c1ccc(CC(=O)O)cc1
5.90000009536743	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
5.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
2.74000000953674	QSARToolbox	0	-1	CC[C@H](C)P(=O)(O)O	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	mol28894	CCC(C)P(=O)(O)O
8.47999954223633	QSARToolbox	-1	-2	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	CC[C-](C)P(=O)([O-])O,CC[C@H](C)P(=O)([O-])[O-]	mol28894	CCC(C)P(=O)(O)O
3.23000001907349	QSARToolbox	1	0	NCC(=O)Nc1ccc(C(O)=[OH+])cc1,NCC(=[OH+])Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)O)cc1	NCC(=O)Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)[O-])cc1	mol31765	NCC(=O)Nc1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	COC(=O)[C@]12C[C@](C(=O)O)(C1)C2	COC(=O)[C@]12C[C@](C(=O)[O-])(C1)C2	mol22371	COC(=O)C12CC(C(=O)O)(C1)C2
4.05999994277954	QSARToolbox	0	-1	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)[O-])c1	mol10986	CC(=O)Nc1cccc(C(=O)O)c1
10.5	QSARToolbox	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
10.4899997711182	QSARToolbox	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
7.01000022888184	QSARToolbox	0	-1	Oc1nsc2ccccc12	[O-]c1nsc2ccccc12	mol13194	Oc1nsc2ccccc12
4.78999996185303	QSARToolbox	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.04999995231628	QSARToolbox	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
6.32999992370606	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@](O)(CC1)CC2	O=C([O-])[C@]12CC[C@](O)(CC1)CC2	mol12750	O=C(O)C12CCC(O)(CC1)CC2
7.19999980926514	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
4.07000017166138	QSARToolbox	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
8.69999980926514	QSARToolbox	-1	-2	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	C[Si](C)(C)CP(=O)([O-])[O-],C[Si](C)(C)[CH-]P(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
3.22000002861023	QSARToolbox	0	-1	C[Si](C)(C)CP(=O)(O)O	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
1.48000001907349	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.35000002384186	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.28999996185303	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.36000001430511	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
2.76999998092651	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.32000005245209	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
3.0	QSARToolbox	0	-1	O=C(O)CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	mol33121	O=C(O)CCCC[As](=O)(O)O
4.8899998664856	QSARToolbox	-1	-2	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])[O-],O=C([O-])CCCC[As](=O)([O-])O	mol33121	O=C(O)CCCC[As](=O)(O)O
7.73999977111816	QSARToolbox	-2	-3	O=C(O)CCCC[As](=O)([O-])[O-],O=C([O-])CCCC[As](=O)([O-])O	O=C([O-])CCCC[As](=O)([O-])[O-]	mol33121	O=C(O)CCCC[As](=O)(O)O
4.69999980926514	QSARToolbox	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
6.15000009536743	QSARToolbox	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
3.11999988555908	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
10.8500003814697	QSARToolbox	-1	-2	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.51000022888184	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.42000007629395	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.34000015258789	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C@@H]1O	O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@@H]([O-])[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@@H]([O-])[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O,O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C-]1O	mol38534	O=C1OC(C(O)C(=O)O)C(O)C1O
3.44000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)C=CC(=O)O)cc1	Cc1ccc(C(=O)C=CC(=O)[O-])cc1	mol32512	Cc1ccc(C(=O)C=CC(=O)O)cc1
3.90000009536743	QSARToolbox	0	-1	O=NN(O)c1cccc2ccccc12	O=NN([O-])c1cccc2ccccc12	mol24810	O=NN(O)c1cccc2ccccc12
4.09999990463257	QSARToolbox	0	-1	COc1cc(C(=O)O)cs1	COc1cc(C(=O)[O-])cs1	mol34126	COc1cc(C(=O)O)cs1
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.4300000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.78000020980835	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.41000008583069	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.71999979019165	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.17999982833862	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.05000019073486	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
3.45000004768372	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
8.44999980926514	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.42000007629395	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.39999961853027	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.39000034332275	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.28999996185303	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.45199966430664	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.4399995803833	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.22000026702881	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
7.98999977111816	QSARToolbox	1	0	CCNCC(=O)N[NH3+],CC[NH2+]CC(=O)NN,CCNCC(=[OH+])NN	CCNCC(=O)NN	mol38535	CCNCC(=O)NN
2.75999999046326	QSARToolbox	0	-1	CC(C)c1cccc(C(=O)O)c1O	CC(C)c1cccc(C(=O)O)c1[O-],CC(C)c1cccc(C(=O)[O-])c1O	mol11235	CC(C)c1cccc(C(=O)O)c1O
2.36999988555908	QSARToolbox	0	-1	N#C[C@@H](C(=O)O)C1CCCCC1	N#C[C@@H](C(=O)[O-])C1CCCCC1	mol12660	N#CC(C(=O)O)C1CCCCC1
1.82000005245209	QSARToolbox	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
1.82000005245209	QSARToolbox	0	-1	CCC[C@@H](C)OP(=O)(O)O	CCC[C@@H](C)OP(=O)([O-])O	mol34113	CCCC(C)OP(=O)(O)O
7.88000011444092	QSARToolbox	0	-1	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
6.03999996185303	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2ccccc21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2ccccc21	mol34363	O=C(O)c1cccc2c1C1CCC2c2ccccc21
2.33999991416931	QSARToolbox	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.2299995422363	QSARToolbox	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
1.23000001907349	QSARToolbox	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.84999990463257	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.84000015258789	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.94999980926514	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
3.0	QSARToolbox	0	-1	CC(=O)c1ccc(C(=O)O)s1	CC(=O)c1ccc(C(=O)[O-])s1	mol14135	CC(=O)c1ccc(C(=O)O)s1
3.41000008583069	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.39000010490417	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
0.769999980926514	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.5699999332428	QSARToolbox	0	-1	Cc1ccc(C)c([C@H](O)C(=O)O)c1	Cc1ccc(C)c([C@H](O)C(=O)[O-])c1	mol11229	Cc1ccc(C)c(C(O)C(=O)O)c1
2.21000003814697	QSARToolbox	1	0	O=C([O-])C([NH2+]CC[NH2+]C(C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NCCNC(C(=O)O)C(O)=[OH+])C(=O)O,O=C(O)C(NCC[NH2+]C(C(=O)O)C(=O)O)C(=O)O	O=C([O-])C([NH2+]CC[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C([NH2+]CC[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-],O=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NCC[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C(NCC[NH2+]C(C(=O)O)C(=O)O)C(=O)O	mol34355	O=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O
4.23000001907349	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.23099994659424	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
1.62999999523163	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.48000001907349	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.67999994754791	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
4.69999980926514	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-]	mol32992	CC1(C(=O)O)CCC(C(=O)O)C1(C)C
3.28999996185303	QSARToolbox	0	-1	Cc1ccc(-c2nnn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nn(CC(=O)[O-])n[nH+]2)cc1	Cc1ccc(-c2nnn(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nnn([CH-]C(=O)O)n2)cc1	mol25984	Cc1ccc(-c2nnn(CC(=O)O)n2)cc1
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
4.61999988555908	QSARToolbox	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
3.54999995231628	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.38000011444092	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
2.76999998092651	QSARToolbox	0	-1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)O)cc1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11733	CC(C)(C)c1ccc([S+]([O-])CC(=O)O)cc1
4.98000001907349	QSARToolbox	0	-1	C[Si](C)(CCCCl)CCCC(=O)O	C[Si](C)(CCCCl)CCCC(=O)[O-]	mol13684	C[Si](C)(CCCCl)CCCC(=O)O
2.85999989509583	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
2.20000004768372	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
2.80999994277954	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.40999984741211	QSARToolbox	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
13.0	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
12.9700002670288	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
6.92999982833862	QSARToolbox	0	-1	CCc1ccc([C@H](C)C(=O)O)cc1	CCc1ccc([C@H](C)C(=O)[O-])cc1	mol23332	CCc1ccc(C(C)C(=O)O)cc1
1.95000004768372	QSARToolbox	0	-1	CCO[P@](=O)(O)C(C)C	CCO[P@](=O)(O)[C-](C)C,CCO[P@](=O)([O-])C(C)C	mol35895	CCOP(=O)(O)C(C)C
0.639999985694885	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.660000026226044	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.649999976158142	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
3.96000003814697	QSARToolbox	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
3.85999989509583	QSARToolbox	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
3.38000011444092	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1Cl	O=C([O-])c1cccc(C(=O)[O-])c1Cl	mol34075	O=C(O)c1cccc(C(=O)O)c1Cl
2.84999990463257	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol38536	NCCCCC(N)C(=O)NC(CCCCN)C(=O)O
3.00999999046326	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol38536	NCCCCC(N)C(=O)NC(CCCCN)C(=O)O
4.63000011444092	QSARToolbox	-1	-2	O=C([O-])CN(CCC(=O)O)[N+](=O)[O-],O=C([O-])CC[NH+](CC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC(=O)O)[N+](=O)[O-]	O=C([O-])CCN(CC(=O)[O-])[N+](=O)[O-]	mol33959	O=C(O)CCN(CC(=O)O)[N+](=O)[O-]
9.34000015258789	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.02999973297119	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.30000019073486	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.82999992370606	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
7.21999979019165	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.39999961853027	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.39000034332275	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
2.32999992370605	QSARToolbox	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
10.8000001907349	QSARToolbox	0	-1	NC(=S)Nc1ccc([N+](=O)[O-])cc1	NC(=S)[N-]c1ccc([N+](=O)[O-])cc1,[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1	mol13965	NC(=S)Nc1ccc([N+](=O)[O-])cc1
10.75	QSARToolbox	0	-1	NC(=S)Nc1ccc([N+](=O)[O-])cc1	NC(=S)[N-]c1ccc([N+](=O)[O-])cc1,[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1	mol13965	NC(=S)Nc1ccc([N+](=O)[O-])cc1
15.8999996185303	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.5	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
16.0	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
16.2900009155273	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.6599998474121	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
16.8500003814697	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
14.9700002670288	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.2600002288818	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.4399995803833	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.9300003051758	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
12.6000003814697	QSARToolbox	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
12.6999998092651	QSARToolbox	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.89000034332275	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.93000030517578	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
6.03999996185303	QSARToolbox	0	-1	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
4.17999982833862	QSARToolbox	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
3.85999989509583	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.83999991416931	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.78999996185303	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.52999997138977	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
10.8999996185303	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.5699999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.71000003814697	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.51999998092651	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
14.3900003433228	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.88000011444092	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
11.1199998855591	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.97000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.72000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
4.3600001335144	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
7.42000007629395	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.42999982833862	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.5	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
3.10999989509583	QSARToolbox	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.33999991416931	QSARToolbox	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
10.1000003814697	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.0500001907349	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1499996185303	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.7399997711182	QSARToolbox	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
2.77999997138977	QSARToolbox	1	0	[NH3+]C[C@H](O)C(=O)O	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	mol5411	NCC(O)C(=O)O
1.12000000476837	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O	O=C([O-])c1ccc2ccccc2c1OP(=O)(O)O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])O	mol11559	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O
4.90999984741211	QSARToolbox	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
4.94999980926514	QSARToolbox	0	-1	O=C(O)Cc1cc(CC(=O)O)cc(CC(=O)O)c1	O=C(O)[CH-]c1cc(CC(=O)O)cc(CC(=O)O)c1,O=C([O-])Cc1cc(CC(=O)O)cc(CC(=O)O)c1	mol34277	O=C(O)Cc1cc(CC(=O)O)cc(CC(=O)O)c1
9.97000026702881	QSARToolbox	0	-1	COc1cccc(CO)c1O	COc1cccc(CO)c1[O-]	mol10440	COc1cccc(CO)c1O
1.14999997615814	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
1.80999994277954	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
9.14000034332275	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1	O=[N+]([O-])c1cccc(-c2ccc([O-])cc2)c1	mol14586	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1
3.20000004768372	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
2.92000007629395	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
3.01999998092651	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
0.170000001788139	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.200000002980232	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
8.60000038146973	QSARToolbox	0	-1	O=c1[nH]cc(O)c(=O)[nH]1	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
8.10999965667725	QSARToolbox	0	-1	O=c1[nH]cc(O)c(=O)[nH]1	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
7.82999992370606	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
11.1999998092651	QSARToolbox	0	-1	CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)C(C)=O	CCOC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O,[CH2-]C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)OCC	mol34443	CCOC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
11.2299995422363	QSARToolbox	0	-1	CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)C(C)=O	CCOC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O,[CH2-]C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)OCC	mol34443	CCOC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
2.10999989509583	QSARToolbox	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
3.41000008583069	QSARToolbox	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
4.92999982833862	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.30000019073486	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.03000020980835	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
3.15000009536743	QSARToolbox	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.28999996185303	QSARToolbox	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.24000000953674	QSARToolbox	0	-1	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c(Cl)cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10300	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
8.19999980926514	QSARToolbox	0	-1	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12	mol29733	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
2.34999990463257	QSARToolbox	0	-1	C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,C[NH+](C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
5.8899998664856	QSARToolbox	-1	-2	C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
10.8000001907349	QSARToolbox	-3	-4	CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
9.69999980926514	QSARToolbox	-2	-3	C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O	CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
4.57000017166138	QSARToolbox	0	-1	CC(=O)Nc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	CC(=O)Nc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1,CC(=O)[N-]c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	mol38537	CC(=O)Nc1ccc(C2CC2C(=O)O)cc1
1.77999997138977	QSARToolbox	0	-1	O=C(O)C=C(Cl)C(=O)O	O=C(O)C=C(Cl)C(=O)[O-],O=C([O-])C=C(Cl)C(=O)O	mol38538	O=C(O)C=C(Cl)C(=O)O
1.72000002861023	QSARToolbox	0	-1	O=C(O)C=C(Cl)C(=O)O	O=C(O)C=C(Cl)C(=O)[O-],O=C([O-])C=C(Cl)C(=O)O	mol38538	O=C(O)C=C(Cl)C(=O)O
9.10000038146973	QSARToolbox	0	-1	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c([NH+]=Nc2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(N=Nc2c(C)cc([O-])cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
-1.29999995231628	QSARToolbox	2	1	Cc1cc(C)c([NH+]=[NH+]c2c(C)cc(O)cc2C)c(C)c1	Cc1cc(C)c([NH+]=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c([NH+]=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc(O)cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCC(=O)c1ccc(F)cc1	O=C([O-])CCC(=O)c1ccc(F)cc1	mol23422	O=C(O)CCC(=O)c1ccc(F)cc1
3.65000009536743	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
3.73000001907349	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	CC(CC(=O)O)(CC(=O)O)c1ccccc1	CC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11670	CC(CC(=O)O)(CC(=O)O)c1ccccc1
2.15000009536743	QSARToolbox	1	0	CCOC(=O)CC[C@H](N)C(O)=[OH+],CCOC(=O)CC[C@H]([NH3+])C(=O)O,CCOC(=[OH+])CC[C@H](N)C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol33018	CCOC(=O)CCC(N)C(=O)O
9.64999961853027	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.19999980926514	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
10.3500003814697	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.25	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.5	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.65200042724609	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
12.2399997711182	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
11.0500001907349	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
2.21000003814697	QSARToolbox	1	0	CCC[NH2+][C@H](C)C(=O)O	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	mol13510	CCCNC(C)C(=O)O
1.19000005722046	QSARToolbox	1	0	CCC[NH2+][C@H](C)C(=O)O	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	mol13510	CCCNC(C)C(=O)O
7.71999979019165	QSARToolbox	0	-1	N#Cc1ccc(O)c(O)c1	N#Cc1ccc([O-])c(O)c1,N#Cc1ccc(O)c([O-])c1	mol13044	N#Cc1ccc(O)c(O)c1
3.33999991416931	QSARToolbox	0	-1	O=C(O)C=CC(=O)c1ccccc1	O=C([O-])C=CC(=O)c1ccccc1	mol32287	O=C(O)C=CC(=O)c1ccccc1
4.26000022888184	QSARToolbox	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
8.31999969482422	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.35999965667725	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.35000038146973	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.39999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.38000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.0600004196167	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.34000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.26000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.18000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.09000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.14000034332275	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.0	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.22999954223633	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
2.49000000953674	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.7399997711182	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.67000007629395	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.8999996185303	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.5699996948242	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.9300000667572	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.6800000667572	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.4200000762939	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
8.43000030517578	QSARToolbox	-1	-2	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	CC(C)CP(=O)([O-])[O-],CC(C)[CH-]P(=O)([O-])O	mol28896	CC(C)CP(=O)(O)O
2.70000004768372	QSARToolbox	0	-1	CC(C)CP(=O)(O)O	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	mol28896	CC(C)CP(=O)(O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](O)c1ccc(Cl)cc1	mol10556	O=C(O)C(O)c1ccc(Cl)cc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](O)c1ccc(Cl)cc1	mol10556	O=C(O)C(O)c1ccc(Cl)cc1
8.38000011444092	QSARToolbox	0	-1	COC(=O)c1ccc(NS(N)(=O)=O)cc1	COC(=O)c1ccc([N-]S(N)(=O)=O)cc1,COC(=O)c1ccc(NS([NH-])(=O)=O)cc1	mol34174	COC(=O)c1ccc(NS(N)(=O)=O)cc1
3.80999994277954	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@H]1C(=O)O,C[C@]1(C(=O)O)C[C@H]1C(=O)[O-]	mol38539	CC1(C(=O)O)CC1C(=O)O
11.5	QSARToolbox	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
11.4700002670288	QSARToolbox	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
2.38000011444092	QSARToolbox	0	-1	N#Cc1ccc(O)c(C(=O)O)c1	N#Cc1ccc(O)c(C(=O)[O-])c1,N#Cc1ccc([O-])c(C(=O)O)c1	mol10485	N#Cc1ccc(O)c(C(=O)O)c1
1.53999996185303	QSARToolbox	1	0	C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F,C[C@@H]([C@H](N)C(O)=[OH+])C(F)(F)F	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
1.53699994087219	QSARToolbox	1	0	C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F,C[C@@H]([C@H](N)C(O)=[OH+])C(F)(F)F	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
8.97999954223633	QSARToolbox	0	-1	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	C[C@@H]([C@H](N)C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
8.97999954223633	QSARToolbox	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
3.00999999046326	QSARToolbox	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
2.61999988555908	QSARToolbox	0	-1	[NH+]#CC(=Cc1ccc(O)cc1)C(=O)[O-],[NH+]#CC(=Cc1ccc([O-])cc1)C(=O)O,N#CC(=Cc1ccc(O)cc1)C(=O)O	N#CC(=Cc1ccc(O)cc1)C(=O)[O-],[NH+]#CC(=Cc1ccc([O-])cc1)C(=O)[O-],N#CC(=Cc1ccc([O-])cc1)C(=O)O	mol38540	N#CC(=Cc1ccc(O)cc1)C(=O)O
9.42000007629395	QSARToolbox	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.52999973297119	QSARToolbox	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
4.40999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.5	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
7.98999977111816	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.78000020980835	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.28999996185303	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27999973297119	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.92999982833862	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.44999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27000045776367	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.8899998664856	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.06999969482422	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.94999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.21000003814697	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
9.30000019073486	QSARToolbox	0	-1	CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O	CC[C@@H](C)n1c(=O)[n-]c(C)c(Br)c1=O	mol38541	CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
3.20000004768372	QSARToolbox	0	-1	CCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCC	mol9112	CCSP(C)(=O)O
3.75999999046326	QSARToolbox	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
6.42000007629395	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(N=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)(O)c1ccc([NH+]=Nc2ccc([O-])cc2[O-])cc1	O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])cc2[O-])cc1	mol34047	O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2O)cc1
3.29999995231628	QSARToolbox	0	-1	CO[P@@](C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)O	[CH2-][P@@](=O)(OC)C(C)(C)C(=O)C(C)(C)C(=O)O,CO[P@@](C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)[O-]	mol34351	COP(C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)O
7.21000003814697	QSARToolbox	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
4.34999990463257	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.30999994277954	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.28000020980835	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
2.45000004768372	QSARToolbox	1	0	[NH3+]CCP(=O)(O)O	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	mol8980	NCCP(=O)(O)O
7.0	QSARToolbox	0	-1	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	NCCP(=O)([O-])O,[NH3+]CCP(=O)([O-])[O-]	mol8980	NCCP(=O)(O)O
4.80000019073486	QSARToolbox	0	-1	CC(C)=CCCC(=O)O	CC(C)=CCCC(=O)[O-]	mol22238	CC(C)=CCCC(=O)O
4.44000005722046	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.17999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.19999980926514	QSARToolbox	0	-1	COc1ccc(Sc2ccc([NH3+])cc2C(=O)[O-])cc1,COc1ccc(Sc2ccc(N)cc2C(=O)O)cc1	COc1ccc(Sc2ccc(N)cc2C(=O)[O-])cc1	mol34125	COc1ccc(Sc2ccc(N)cc2C(=O)O)cc1
5.26000022888184	QSARToolbox	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
4.07999992370606	QSARToolbox	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
4.11999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
12.6000003814697	QSARToolbox	0	-1	CCC(CC)=NO	CCC(CC)=N[O-]	mol9454	CCC(CC)=NO
4.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.5	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
10.3000001907349	QSARToolbox	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
2.52999997138977	QSARToolbox	0	-1	CC(C(=O)O)=C(C)C(=O)O	CC(C(=O)[O-])=C(C)C(=O)O	mol38542	CC(C(=O)O)=C(C)C(=O)O
15.5	QSARToolbox	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
15.5200004577637	QSARToolbox	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
15.1199998855591	QSARToolbox	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
3.91000008583069	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.95000004768372	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.9300000667572	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
5.32000017166138	QSARToolbox	0	-1	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=[OH+]	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
5.11999988555908	QSARToolbox	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.1399998664856	QSARToolbox	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
12.1000003814697	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.09999990463257	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.1199998855591	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Br)cc1	CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Br)cc1	mol34331	CCCCP(=O)(CCCC)C(O)c1ccc(Br)cc1
13.3299999237061	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Br)cc1	CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Br)cc1	mol34331	CCCCP(=O)(CCCC)C(O)c1ccc(Br)cc1
4.90999984741211	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.17000007629395	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
4.36999988555908	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.16000008583069	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.71000003814697	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.99000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.88000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
2.70000004768372	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
1.74000000953674	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1I	O=P([O-])(O)c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
7.05999994277954	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1I	O=P([O-])([O-])c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
3.77999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
10.6199998855591	QSARToolbox	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
1.87999999523163	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)C(F)(F)F	O=C([O-])CS(=O)(=O)C(F)(F)F	mol9105	O=C(O)CS(=O)(=O)C(F)(F)F
8.69999980926514	QSARToolbox	0	-1	CC(=NO)C(=O)CI	CC(=N[O-])C(=O)CI	mol9281	CC(=NO)C(=O)CI
4.30000019073486	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.96000003814697	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.28999996185303	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
7.76999998092651	QSARToolbox	0	-1	O=C1C=Cc2ccccc2C1=NO	O=C1C=Cc2ccccc2C1=N[O-]	mol32285	O=C1C=Cc2ccccc2C1=NO
1.16999995708466	QSARToolbox	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
0.980000019073486	QSARToolbox	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
2.29999995231628	QSARToolbox	1	0	[NH3+]C(CC(=O)O)CC(=O)O,NC(CC(=O)O)CC(O)=[OH+]	[NH3+]C(CC(=O)[O-])CC(=O)O,NC(CC(=O)O)CC(=O)O	mol33895	NC(CC(=O)O)CC(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.42999994754791	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
5.80000019073486	QSARToolbox	0	-1	O=c1[nH][nH]c(=O)[nH]1	O=c1[n-]c(=O)[nH][nH]1,O=c1[n-][nH]c(=O)[nH]1	mol27515	O=c1[nH][nH]c(=O)[nH]1
2.13000011444092	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(F)cc1)C(=O)O,N[C@H](Cc1ccc(F)cc1)C(O)=[OH+]	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
9.5	QSARToolbox	0	-1	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	N[C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
4.53999996185303	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)cc1	COc1ccc(C=CC(=O)[O-])cc1	mol21790	COc1ccc(C=CC(=O)O)cc1
2.25999999046326	QSARToolbox	1	0	ON=[NH+]c1ccc(Br)cc1	ON=Nc1ccc(Br)cc1	mol34358	ON=Nc1ccc(Br)cc1
8.03999996185303	QSARToolbox	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
2.60999989509583	QSARToolbox	0	-1	N[NH2+]c1ccc(S(=O)(=O)[O-])cc1,NNc1ccc(S(=O)(=O)O)cc1,[NH3+]Nc1ccc(S(=O)(=O)[O-])cc1	NNc1ccc(S(=O)(=O)[O-])cc1	mol8884	NNc1ccc(S(=O)(=O)O)cc1
10.1000003814697	QSARToolbox	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.2200002670288	QSARToolbox	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.75	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.76999998092651	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
2.4300000667572	QSARToolbox	1	0	NC(=[OH+])NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(O)=[OH+],NC(=O)NCCC[C@@H]([NH3+])C(=O)O	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	mol33015	NC(=O)NCCCC(N)C(=O)O
9.71000003814697	QSARToolbox	0	-1	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	NC(=O)[N-]CCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(=O)[O-],[NH-]C(=O)NCCC[C@@H](N)C(=O)O	mol33015	NC(=O)NCCCC(N)C(=O)O
9.40999984741211	QSARToolbox	0	-1	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	NC(=O)[N-]CCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(=O)[O-],[NH-]C(=O)NCCC[C@@H](N)C(=O)O	mol33015	NC(=O)NCCCC(N)C(=O)O
12.1000003814697	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)CO	mol9191	OCC(F)(F)C(F)(F)CO
3.71000003814697	QSARToolbox	0	-1	O=C(O)C=CBr	O=C([O-])C=CBr	mol33043	O=C(O)C=CBr
3.3199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc(I)c(O)c(I)c1	O=[N+]([O-])c1cc(I)c([O-])c(I)c1	mol9850	O=[N+]([O-])c1cc(I)c(O)c(I)c1
6.8899998664856	QSARToolbox	-1	-2	O=C([N-]O)c1cc([N+](=O)[O-])ccc1O,O=C(NO)c1cc([N+](=O)[O-])ccc1[O-],O=C(N[O-])c1cc([N+](=O)[O-])ccc1O	O=C(N[O-])c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]O)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-][O-])c1cc([N+](=O)[O-])ccc1O	mol31437	O=C(NO)c1cc([N+](=O)[O-])ccc1O
8.69999980926514	QSARToolbox	0	-1	Oc1cc(-c2ccccc2)ccc1Cl	[O-]c1cc(-c2ccccc2)ccc1Cl	mol2346	Oc1cc(-c2ccccc2)ccc1Cl
3.53999996185303	QSARToolbox	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
5.03000020980835	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.19999980926514	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.40000009536743	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.32000017166138	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.05999994277954	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.1399998664856	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.05000019073486	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
3.66000008583069	QSARToolbox	1	0	OC(=[OH+])c1ccccc1N=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)cc1	O=C(O)c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
8.19999980926514	QSARToolbox	-1	-2	O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1ccccc1N=Nc1ccc([O-])cc1	O=C([O-])c1ccccc1N=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
5.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc([O-])cc1	O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1ccccc1N=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
-1.25999999046326	QSARToolbox	2	1	OC(=[OH+])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc(O)cc1,OC(=[OH+])c1ccccc1[NH+]=Nc1ccc(O)cc1	OC(=[OH+])c1ccccc1N=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
3.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H](O)CCl	O=C([O-])[C@@H](O)CCl	mol22231	O=C(O)C(O)CCl
10.3000001907349	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
8.4399995803833	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
9.73999977111816	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.65000009536743	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.73999977111816	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.1499996185303	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.1599998474121	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.51000022888184	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
4.19999980926514	QSARToolbox	0	-1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1,N#CC(C#N)=C(C#N)[NH2+]c1ccc(C(=O)[O-])cc1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)[O-])cc1	mol14859	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1
7.8899998664856	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.80000019073486	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
8.82999992370606	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.73999977111816	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.57000017166138	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
2.46000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39000034332275	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.55000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.43000030517578	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39999961853027	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.30000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.39000010490417	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.56999969482422	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1csc(I)c1	O=C([O-])c1csc(I)c1	mol34310	O=C(O)c1csc(I)c1
3.5	QSARToolbox	0	-1	O=C(O)[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9177	O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
4.67999982833862	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.71000003814697	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.59999990463257	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
1.0	QSARToolbox	0	-1	O=C(O)c1cccc(P(=O)(O)O)n1,O=C(O)c1cccc(P(=O)([O-])O)[nH+]1,O=C([O-])c1cccc(P(=O)(O)O)[nH+]1	O=C(O)c1cccc(P(=O)([O-])O)n1,O=C(O)c1cccc(P(=O)([O-])[O-])[nH+]1,O=C([O-])c1cccc(P(=O)([O-])O)[nH+]1,O=C([O-])c1cccc(P(=O)(O)O)n1	mol34184	O=C(O)c1cccc(P(=O)(O)O)n1
7.01000022888184	QSARToolbox	-2	-3	O=C(O)c1cccc(P(=O)([O-])[O-])n1,O=C([O-])c1cccc(P(=O)([O-])O)n1,O=C([O-])c1cccc(P(=O)([O-])[O-])[nH+]1	O=C([O-])c1cccc(P(=O)([O-])[O-])n1	mol34184	O=C(O)c1cccc(P(=O)(O)O)n1
2.23000001907349	QSARToolbox	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
2.25	QSARToolbox	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
3.59999990463257	QSARToolbox	0	-1	Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,Nc1c(Cl)c(Cl)[nH+]c(C(=O)[O-])c1Cl,[NH3+]c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl	Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl,[NH-]c1c(Cl)c(Cl)nc(C(=O)O)c1Cl	mol38543	Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
1.62000000476837	QSARToolbox	0	-1	CCCCOP(=O)(O)O	CCCCOP(=O)([O-])O	mol9251	CCCCOP(=O)(O)O
5.76999998092651	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.899999976158142	QSARToolbox	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
5.82999992370606	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.92999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1c(O)ccc2ccccc12	O=[N+]([O-])c1c([O-])ccc2ccccc12	mol11290	O=[N+]([O-])c1c(O)ccc2ccccc12
12.6000003814697	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.44999980926514	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.34000015258789	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.47999954223633	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27999973297119	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.5799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.6099996566772	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.85000038146973	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.11999988555908	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27000045776367	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.2299995422363	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.25	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
13.4300003051758	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.7399997711182	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.26000022888184	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.460000038147	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.14999961853027	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.5600004196167	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.0799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.8299999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.8000001907349	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
10.3299999237061	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
4.94000005722046	QSARToolbox	0	-1	CC(C)C1C(=O)NC(=O)NC1=O	CC(C)C1C(=O)[N-]C(=O)NC1=O,CC(C)[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol34243	CC(C)C1C(=O)NC(=O)NC1=O
7.6399998664856	QSARToolbox	0	-1	OC(O)(C(F)F)C(F)(F)F	[O-]C(O)(C(F)F)C(F)(F)F	mol31182	OC(O)(C(F)F)C(F)(F)F
6.65000009536743	QSARToolbox	1	0	SCC[NH+]1CCOCC1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	mol24536	SCCN1CCOCC1
2.74000000953674	QSARToolbox	0	-1	CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O,CCCCCCCCN(CC(=O)O)CC(=O)O	CCCCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol34435	CCCCCCCCN(CC(=O)O)CC(=O)O
2.85999989509583	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
3.97000002861023	QSARToolbox	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
3.95000004768372	QSARToolbox	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
7.59999990463257	QSARToolbox	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
4.19000005722046	QSARToolbox	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
10.1000003814697	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.24000000953674	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
10.4300003051758	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
8.9399995803833	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
9.22999954223633	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
8.97000026702881	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
9.98999977111816	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
13.1000003814697	QSARToolbox	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
13.0500001907349	QSARToolbox	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
1.39999997615814	QSARToolbox	1	0	O=P(O)(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCP(O)(O)=[OH+]	O=P([O-])(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCP(=O)(O)O	mol34204	O=P(O)(O)CNCP(=O)(O)O
5.51000022888184	QSARToolbox	-1	-2	O=P([O-])([O-])C[NH2+]CP(=O)(O)O,O=P(O)(O)[CH-]NCP(=O)(O)O,O=P([O-])(O)C[NH2+]CP(=O)([O-])O,O=P([O-])(O)CNCP(=O)(O)O	O=P([O-])([O-])CNCP(=O)(O)O,O=P([O-])(O)CNCP(=O)([O-])O,O=P([O-])([O-])C[NH2+]CP(=O)([O-])O,O=P(O)(O)[CH-]NCP(=O)([O-])O,O=P([O-])(O)[CH-]NCP(=O)(O)O,O=P(O)(O)[CH-]N[CH-]P(=O)(O)O	mol34204	O=P(O)(O)CNCP(=O)(O)O
12.6999998092651	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.7399997711182	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
2.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H](Cl)[C@H](O)c1ccccc1	O=C(O)[C-](Cl)[C@H](O)c1ccccc1,O=C(O)[C@H](Cl)[C@H]([O-])c1ccccc1,O=C([O-])[C@H](Cl)[C@H](O)c1ccccc1	mol33024	O=C(O)C(Cl)C(O)c1ccccc1
9.22999954223633	QSARToolbox	0	-1	O=C1CN(Cc2ccccc2)C(=O)N1	O=C1CN(Cc2ccccc2)C(=O)[N-]1	mol38544	O=C1CN(Cc2ccccc2)C(=O)N1
1.91999995708466	QSARToolbox	0	-1	O=C(O)C(O)(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(O)(O)C(=O)O	mol9133	O=C(O)C(O)(O)C(O)(O)C(=O)O
15.1000003814697	QSARToolbox	0	-1	OCCOc1ccccc1	[O-]CCOc1ccccc1	mol711	OCCOc1ccccc1
10.6999998092651	QSARToolbox	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
10.4700002670288	QSARToolbox	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
2.57999992370605	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
1.29999995231628	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
7.0	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.09999990463257	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.32000017166138	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
5.98999977111816	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
1.6599999666214	QSARToolbox	0	-1	CCCOP(=O)(O)O	CCCOP(=O)([O-])O	mol9080	CCCOP(=O)(O)O
11.6000003814697	QSARToolbox	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
11.5500001907349	QSARToolbox	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
7.48999977111816	QSARToolbox	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.19999980926514	QSARToolbox	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.75	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	mol32984	O=C(O)C1CCCCC1C(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	mol32984	O=C(O)C1CCCCC1C(=O)O
5.92999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)[O-]	mol32984	O=C(O)C1CCCCC1C(=O)O
2.57999992370605	QSARToolbox	0	-1	O=C(O)CC[N+](=O)[O-]	O=C([O-])CC[N+](=O)[O-]	mol22223	O=C(O)CC[N+](=O)[O-]
7.84999990463257	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
3.60999989509583	QSARToolbox	1	0	O=C(NO)c1cc[nH+]cc1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.80000019073486	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67000007629395	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
9.39000034332275	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.57999992370606	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.59000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.5	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.3600001335144	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.61999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.31999969482422	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.53000020980835	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.39999961853027	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.36999988555908	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.10999965667725	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
8.98999977111816	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.14000034332275	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
3.8199999332428	QSARToolbox	0	-1	CCCS[C@H](C)C(=O)O	CCCS[C@H](C)C(=O)[O-]	mol13476	CCCSC(C)C(=O)O
12.8900003433228	QSARToolbox	0	-1	OCCC(Cl)Cl	[O-]CCC(Cl)Cl	mol38545	OCCC(Cl)Cl
4.46000003814697	QSARToolbox	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.67999982833862	QSARToolbox	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
10.3999996185303	QSARToolbox	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
12.6000003814697	QSARToolbox	0	-1	CCN(CC)C[C@H](O)C(F)(F)F	CCN(CC)C[C@H]([O-])C(F)(F)F	mol34214	CCN(CC)CC(O)C(F)(F)F
12.5600004196167	QSARToolbox	0	-1	CCN(CC)C[C@H](O)C(F)(F)F	CCN(CC)C[C@H]([O-])C(F)(F)F	mol34214	CCN(CC)CC(O)C(F)(F)F
0.379999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.419999986886978	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
2.20000004768372	QSARToolbox	0	-1	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	mol9749	CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
5.90000009536743	QSARToolbox	0	-1	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
2.34999990463257	QSARToolbox	1	0	[NH3+]CP(=O)(O)O	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	mol5280	NCP(=O)(O)O
10.0799999237061	QSARToolbox	-1	-2	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	NCP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
7.19000005722046	QSARToolbox	0	-1	Cc1cc(Cl)c(O)c(Cl)c1	Cc1cc(Cl)c([O-])c(Cl)c1	mol2330	Cc1cc(Cl)c(O)c(Cl)c1
5.05000019073486	QSARToolbox	0	-1	NC(=O)CS(=O)(=O)NC(N)=O	NC(=O)CS(=O)(=O)[N-]C(N)=O	mol14083	NC(=O)CS(=O)(=O)NC(N)=O
4.05000019073486	QSARToolbox	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
8.25	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1O,Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c1[O-]	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1[O-]	mol15585	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1O
13.3000001907349	QSARToolbox	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
15.2200002670288	QSARToolbox	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
4.21000003814697	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(F)cc1	O=C([O-])C=Cc1ccc(F)cc1	mol38546	O=C(O)C=Cc1ccc(F)cc1
3.59999990463257	QSARToolbox	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
3.9300000667572	QSARToolbox	0	-1	CC(C)(CC(=O)O)C(=O)O	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	mol33813	CC(C)(CC(=O)O)C(=O)O
6.40000009536743	QSARToolbox	-1	-2	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	CC(C)(CC(=O)[O-])C(=O)[O-]	mol33813	CC(C)(CC(=O)O)C(=O)O
4.15000009536743	QSARToolbox	0	-1	CC(C)(CC(=O)O)C(=O)O	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	mol33813	CC(C)(CC(=O)O)C(=O)O
8.94999980926514	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21193	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
3.84999990463257	QSARToolbox	0	-1	O=P(O)(O)CSc1ccccc1	O=P([O-])(O)CSc1ccccc1,O=P(O)(O)[CH-]Sc1ccccc1	mol38547	O=P(O)(O)CSc1ccccc1
9.0	QSARToolbox	-1	-2	O=P([O-])(O)CSc1ccccc1,O=P(O)(O)[CH-]Sc1ccccc1	O=P([O-])([O-])CSc1ccccc1,O=P([O-])(O)[CH-]Sc1ccccc1	mol38547	O=P(O)(O)CSc1ccccc1
3.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
8.0	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.02000045776367	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.01000022888184	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
7.92000007629395	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
2.38000011444092	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
1.99000000953674	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
2.80999994277954	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.32999992370605	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.34999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.32699990272522	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.97000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.38000011444092	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.26000022888184	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.22000002861023	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.86999988555908	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.49000000953674	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
10.0100002288818	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.78999996185303	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.85000038146973	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
4.57000017166138	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
4.19999980926514	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.73999977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
12.0	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
3.5	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
11.6000003814697	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.59999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.61499977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
1.83000004291534	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.07000017166138	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.60000002384186	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.01999998092651	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
6.84999990463257	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
3.5	QSARToolbox	0	-1	O=C(O)CNC(=O)c1cccc(O)c1O	O=C([O-])CNC(=O)c1cccc(O)c1O,O=C(O)CNC(=O)c1cccc(O)c1[O-],O=C(O)CNC(=O)c1cccc([O-])c1O	mol14337	O=C(O)CNC(=O)c1cccc(O)c1O
4.90000009536743	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.90999984741211	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.88000011444092	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
5.19999980926514	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1	mol38548	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
10.6899995803833	QSARToolbox	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.29999995231628	QSARToolbox	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.73000001907349	QSARToolbox	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
4.46000003814697	QSARToolbox	0	-1	COc1ccccc1C=CC(=O)O	COc1ccccc1C=CC(=O)[O-]	mol21791	COc1ccccc1C=CC(=O)O
8.05000019073486	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.5	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.10000038146973	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.86999988555908	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.96000003814697	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.84000015258789	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.75	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
9.32999992370606	QSARToolbox	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.1899995803833	QSARToolbox	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
12.0	QSARToolbox	0	-1	O[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	mol34283	OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
11.9899997711182	QSARToolbox	0	-1	O[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	mol34283	OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
3.29999995231628	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.3199999332428	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.1800000667572	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
4.03000020980835	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.97000002861023	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
2.04999995231628	QSARToolbox	0	-1	O=P(O)(O)OCCOc1ccc(Cl)cc1Cl	O=P([O-])(O)OCCOc1ccc(Cl)cc1Cl	mol34308	O=P(O)(O)OCCOc1ccc(Cl)cc1Cl
4.3600001335144	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.57999992370606	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.65000009536743	QSARToolbox	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.46999979019165	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
2.38000011444092	QSARToolbox	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1[N+](=O)[O-]	O=C([O-])[C@@H](O)c1ccccc1[N+](=O)[O-]	mol13297	O=C(O)C(O)c1ccccc1[N+](=O)[O-]
8.94999980926514	QSARToolbox	0	-1	Oc1ccccc1C(F)(F)F	[O-]c1ccccc1C(F)(F)F	mol30552	Oc1ccccc1C(F)(F)F
9.86999988555908	QSARToolbox	0	-1	COC(=O)c1ccc(N(C)S(N)(=O)=O)cc1	COC(=O)c1ccc(N(C)S([NH-])(=O)=O)cc1	mol34173	COC(=O)c1ccc(N(C)S(N)(=O)=O)cc1
1.87999999523163	QSARToolbox	0	-1	Cc1cccc(P(=O)(O)O)c1	Cc1cccc(P(=O)([O-])O)c1	mol28915	Cc1cccc(P(=O)(O)O)c1
7.44000005722046	QSARToolbox	-1	-2	Cc1cccc(P(=O)([O-])O)c1	Cc1cccc(P(=O)([O-])[O-])c1	mol28915	Cc1cccc(P(=O)(O)O)c1
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol38549	O=C(O)C1CC(C(=O)O)CC(C(=O)O)C1
5.23999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
6.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
3.79999995231628	QSARToolbox	0	-1	CCS[C@H](C)C(=O)O	CCS[C@H](C)C(=O)[O-]	mol12446	CCSC(C)C(=O)O
6.78000020980835	QSARToolbox	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
10.5200004577637	QSARToolbox	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	[O-]c1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.65999984741211	QSARToolbox	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
3.27999997138977	QSARToolbox	0	-1	O=C([O-])c1csc(Br)[nH+]1,O=C(O)c1csc(Br)n1	O=C([O-])c1csc(Br)n1	mol13645	O=C(O)c1csc(Br)n1
12.3000001907349	QSARToolbox	-1	-2	CCCC[N-]S(=O)(=O)NCCCC	CCCC[N-]S(=O)(=O)[N-]CCCC	mol34089	CCCCNS(=O)(=O)NCCCC
12.289999961853	QSARToolbox	-1	-2	CCCC[N-]S(=O)(=O)NCCCC	CCCC[N-]S(=O)(=O)[N-]CCCC	mol34089	CCCCNS(=O)(=O)NCCCC
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1csc(F)c1	O=C([O-])c1csc(F)c1	mol34349	O=C(O)c1csc(F)c1
10.3999996185303	QSARToolbox	0	-1	CCOC(=O)NO	CCOC(=O)[N-]O,CCOC(=O)N[O-]	mol33812	CCOC(=O)NO
10.3500003814697	QSARToolbox	0	-1	CCOC(=O)NO	CCOC(=O)[N-]O,CCOC(=O)N[O-]	mol33812	CCOC(=O)NO
10.3000001907349	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
6.8600001335144	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.2700004577637	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.2799997329712	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
13.8999996185303	QSARToolbox	1	0	C[N+](C)(C)CCO	C[N+](C)(C)CC[O-]	mol31098	C[N+](C)(C)CCO
12.1000003814697	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1199998855591	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.0799999237061	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
7.75	QSARToolbox	0	-1	C=C(Br)C[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O	C=C(Br)C[C@@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	mol34213	C=C(Br)CC1(C(C)C)C(=O)NC(=O)N(C)C1=O
8.05000019073486	QSARToolbox	0	-1	C=C(Br)C[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O	C=C(Br)C[C@@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	mol34213	C=C(Br)CC1(C(C)C)C(=O)NC(=O)N(C)C1=O
2.61999988555908	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1cccc([N+](=O)[O-])c1	O=C([O-])C[S@+]([O-])c1cccc([N+](=O)[O-])c1	mol23548	O=C(O)C[S+]([O-])c1cccc([N+](=O)[O-])c1
2.63000011444092	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1Cl	O=C(O)c1c([O-])cccc1Cl,O=C([O-])c1c(O)cccc1Cl	mol10069	O=C(O)c1c(O)cccc1Cl
4.03999996185303	QSARToolbox	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
4.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
7.80000019073486	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
7.75	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
3.95000004768372	QSARToolbox	0	-1	CC(C)=C(C(N)=O)C(=O)O	CC(C)=C(C(N)=O)C(=O)[O-]	mol13138	CC(C)=C(C(N)=O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.75999999046326	QSARToolbox	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
2.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.82000005245209	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.3000001907349	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.79999995231628	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.25	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.289999961853	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
6.40000009536743	QSARToolbox	-2	-3	O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1O	O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H]([O-])[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1[O-]	mol38550	O=C1NCC=CN1C1OC(COP(=O)(O)O)C(O)C1O
15.1000003814697	QSARToolbox	0	-1	OCCCO	[O-]CCCO	mol8991	OCCCO
2.90000009536743	QSARToolbox	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
7.94000005722046	QSARToolbox	0	-1	O=S(=O)(O)CCCN1CCN(CCO)CC1,O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1,O=S(=O)([O-])CCC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CCCN1CCN(CCO)CC1	mol24664	O=S(=O)(O)CCCN1CCN(CCO)CC1
10.6000003814697	QSARToolbox	0	-1	CCS	CC[S-]	mol655	CCS
10.5	QSARToolbox	0	-1	CCS	CC[S-]	mol655	CCS
4.26999998092651	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.25	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.34999990463257	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.30999994277954	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.23999977111816	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.28999996185303	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
1.86000001430511	QSARToolbox	0	-1	CCC[P@](=O)(O)OCC	CCC[P@](=O)([O-])OCC,CC[CH-][P@](=O)(O)OCC	mol34021	CCCP(=O)(O)OCC
3.09999990463257	QSARToolbox	0	-1	O=C(O)CCC[As](=O)(O)O	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
4.92000007629395	QSARToolbox	-1	-2	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	O=C(O)CCC[As](=O)([O-])[O-],O=C([O-])CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
7.6399998664856	QSARToolbox	-2	-3	O=C(O)CCC[As](=O)([O-])[O-],O=C([O-])CCC[As](=O)([O-])O	O=C([O-])CCC[As](=O)([O-])[O-]	mol33120	O=C(O)CCC[As](=O)(O)O
1.97000002861023	QSARToolbox	0	-1	COc1cccc(C=CC(=O)C(=O)O)c1	COc1cccc(C=CC(=O)C(=O)[O-])c1	mol38551	COc1cccc(C=CC(=O)C(=O)O)c1
8.56999969482422	QSARToolbox	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
1.60000002384186	QSARToolbox	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.4399995803833	QSARToolbox	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
3.69000005722046	QSARToolbox	0	-1	CCCC(CCC)(CC(=O)O)CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)O	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.30999994277954	QSARToolbox	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.80000019073486	QSARToolbox	0	-1	CCc1cc(I)c(O)c(I)c1	CCc1cc(I)c([O-])c(I)c1	mol34163	CCc1cc(I)c(O)c(I)c1
11.1000003814697	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.82000005245209	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.7700004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85000002384186	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.53999996185303	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.0500001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.3000001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.51999998092651	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.78999996185303	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
7.92999982833862	QSARToolbox	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
4.03000020980835	QSARToolbox	-1	-2	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
1.54999995231628	QSARToolbox	0	-1	O=C(O)c1cccc(P(=O)(O)O)c1	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
7.23000001907349	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1Cl	[O-]c1cc(Cl)cc(Cl)c1Cl	mol30635	Oc1cc(Cl)cc(Cl)c1Cl
3.75999999046326	QSARToolbox	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.55999994277954	QSARToolbox	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
5.21999979019165	QSARToolbox	0	-1	C[Si](C)(C)O[Si](C)(C)CC(=O)O	C[Si](C)(C)O[Si](C)(C)CC(=O)[O-]	mol22464	C[Si](C)(C)O[Si](C)(C)CC(=O)O
3.02999997138977	QSARToolbox	0	-1	CC[C@@](NC(=O)NC)(C(=O)O)c1ccccc1	CC[C@@]([N-]C(=O)NC)(C(=O)O)c1ccccc1,CC[C@@](NC(=O)NC)(C(=O)[O-])c1ccccc1,CC[C@@](NC(=O)[N-]C)(C(=O)O)c1ccccc1	mol29377	CCC(NC(=O)NC)(C(=O)O)c1ccccc1
5.17999982833862	QSARToolbox	0	-1	O=c1ccc(Br)cc(Br)c1O	O=c1ccc(Br)cc(Br)c1[O-]	mol10037	O=c1ccc(Br)cc(Br)c1O
11.6000003814697	QSARToolbox	0	-1	CC1(C)CCC[C@H](S(C)(=O)=O)C1=O	CC1(C)CCC[C-](S(C)(=O)=O)C1=O	mol34148	CC1(C)CCCC(S(C)(=O)=O)C1=O
11.6199998855591	QSARToolbox	0	-1	CC1(C)CCC[C@H](S(C)(=O)=O)C1=O	CC1(C)CCC[C-](S(C)(=O)=O)C1=O	mol34148	CC1(C)CCCC(S(C)(=O)=O)C1=O
3.51999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
2.30999994277954	QSARToolbox	0	-1	O=C([O-])c1ccc(C(=O)O)[nH+]c1,O=C(O)c1ccc(C(=O)[O-])[nH+]c1,O=C(O)c1ccc(C(=O)O)nc1	O=C(O)c1ccc(C(=O)[O-])nc1,O=C([O-])c1ccc(C(=O)O)nc1,O=C([O-])c1ccc(C(=O)[O-])[nH+]c1	mol33244	O=C(O)c1ccc(C(=O)O)nc1
1.95000004768372	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1Cl	O=C([O-])c1c(F)cccc1Cl	mol22728	O=C(O)c1c(F)cccc1Cl
5.11999988555908	QSARToolbox	0	-1	N#CC(=NO)C(N)=O	N#CC(=N[O-])C(N)=O	mol12512	N#CC(=NO)C(N)=O
4.23999977111816	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
1.72000002861023	QSARToolbox	1	0	Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
2.80999994277954	QSARToolbox	0	-1	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.15999984741211	QSARToolbox	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
2.66000008583069	QSARToolbox	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
6.34999990463257	QSARToolbox	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.19999980926514	QSARToolbox	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
4.88000011444092	QSARToolbox	0	-1	CCCCOC(=O)CCC(=O)O	CCCCOC(=O)CCC(=O)[O-]	mol34256	CCCCOC(=O)CCC(=O)O
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
3.79999995231628	QSARToolbox	0	-1	C[C@H]1CCCC[C@@H]1OCC(=O)O	C[C@H]1CCCC[C@@H]1OCC(=O)[O-],C[C@H]1CCCC[C@@H]1O[CH-]C(=O)O	mol33004	CC1CCCCC1OCC(=O)O
3.89000010490417	QSARToolbox	0	-1	Nc1ccc2cccc(S(=O)(=O)O)c2c1,[NH3+]c1ccc2cccc(S(=O)(=O)[O-])c2c1	Nc1ccc2cccc(S(=O)(=O)[O-])c2c1	mol5294	Nc1ccc2cccc(S(=O)(=O)O)c2c1
2.50999999046326	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.26999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.42000007629395	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.42000007629395	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.51399993896484	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.41699981689453	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.35999989509583	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
9.5600004196167	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.210000038147	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.48000001907349	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
4.53000020980835	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)cc1OC	COc1ccc(C=CC(=O)[O-])cc1OC	mol21794	COc1ccc(C=CC(=O)O)cc1OC
5.32000017166138	QSARToolbox	0	-1	O=C(O)c1[nH+]cccc1[O-],O=C(O)c1ncccc1O,O=C([O-])c1[nH+]cccc1O	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	mol9645	O=C(O)c1ncccc1O
11.0200004577637	QSARToolbox	-1	-2	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	O=C([O-])c1ncccc1[O-]	mol9645	O=C(O)c1ncccc1O
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1Cl,O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1Cl,O=C(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1Cl,O=C([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1Cl	O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1Cl,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1Cl,O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1Cl	mol34122	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1Cl
10.1999998092651	QSARToolbox	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
7.40000009536743	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1ccccc1O	O=C(Nc1ccccc1)c1ccccc1[O-]	mol719	O=C(Nc1ccccc1)c1ccccc1O
5.53999996185303	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1ccccc1C2	O=C([O-])c1cccc2c1Cc1ccccc1C2	mol22992	O=C(O)c1cccc2c1Cc1ccccc1C2
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1cccc(C(F)(F)F)c1	O=C([O-])Cc1cccc(C(F)(F)F)c1	mol23438	O=C(O)Cc1cccc(C(F)(F)F)c1
6.63000011444092	QSARToolbox	-1	-2	O=P([O-])(O)c1cc(Cl)ccc1Cl	O=P([O-])([O-])c1cc(Cl)ccc1Cl	mol28993	O=P(O)(O)c1cc(Cl)ccc1Cl
3.83999991416931	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.76999998092651	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
2.29999995231628	QSARToolbox	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.55999994277954	QSARToolbox	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
4.96999979019165	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96000003814697	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.92000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.70000004768372	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
5.03999996185303	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.89999997615814	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.6100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
5.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
3.07999992370605	QSARToolbox	0	-1	O=C(O)c1cc(I)cs1	O=C([O-])c1cc(I)cs1	mol34145	O=C(O)c1cc(I)cs1
11.3000001907349	QSARToolbox	0	-1	NNC(=O)CF	NNC(=O)[CH-]F,N[N-]C(=O)CF	mol15877	NNC(=O)CF
5.80999994277954	QSARToolbox	0	-1	COC(C)=CC(=O)O	COC(C)=CC(=O)[O-]	mol12453	COC(C)=CC(=O)O
3.38000011444092	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30676	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.80000019073486	QSARToolbox	0	-1	CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O,CC[C@H](Cc1c(I)cc(I)c([NH3+])c1I)C(=O)[O-]	CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)[O-]	mol38552	CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
3.99000000953674	QSARToolbox	0	-1	O=C(O)Cc1ccc(C(F)(F)F)cc1	O=C([O-])Cc1ccc(C(F)(F)F)cc1	mol23439	O=C(O)Cc1ccc(C(F)(F)F)cc1
3.9300000667572	QSARToolbox	-1	-2	O=P([O-])(O)C(F)(F)F	O=P([O-])([O-])C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
1.1599999666214	QSARToolbox	0	-1	O=P(O)(O)C(F)(F)F	O=P([O-])(O)C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
2.61999988555908	QSARToolbox	0	-1	C=C(C)CCOP(=O)(O)O	C=C(C)CCOP(=O)([O-])O	mol34282	C=C(C)CCOP(=O)(O)O
9.60000038146973	QSARToolbox	0	-1	O=C(NO)c1ccccc1C(=O)NO	O=C(N[O-])c1ccccc1C(=O)NO,O=C([N-]O)c1ccccc1C(=O)NO	mol34346	O=C(NO)c1ccccc1C(=O)NO
2.96000003814697	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])COc1ccc(Cl)c([N+](=O)[O-])c1	mol21781	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc2cc(Br)ccc2c1	[O-]c1ccc2cc(Br)ccc2c1	mol12738	Oc1ccc2cc(Br)ccc2c1
1.86000001430511	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.39000010490417	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
5.30000019073486	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
0.680000007152557	QSARToolbox	0	-1	CCO[P@@](=O)(O)C[P@@](=O)(O)OCC	CCO[P@@](=O)([O-])C[P@@](=O)(O)OCC,CCO[P@@](=O)(O)[CH-][P@@](=O)(O)OCC	mol34115	CCOP(=O)(O)CP(=O)(O)OCC
3.22000002861023	QSARToolbox	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
2.97000002861023	QSARToolbox	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
2.98000001907349	QSARToolbox	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
16.3999996185303	QSARToolbox	0	-1	Cc1ccc2cc[nH]c2c1	Cc1ccc2cc[n-]c2c1	mol33843	Cc1ccc2cc[nH]c2c1
16.3799991607666	QSARToolbox	0	-1	Cc1ccc2cc[nH]c2c1	Cc1ccc2cc[n-]c2c1	mol33843	Cc1ccc2cc[nH]c2c1
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.1100001335144	QSARToolbox	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
8.6899995803833	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.68000030517578	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
9.71000003814697	QSARToolbox	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
8.61999988555908	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.64000034332275	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.17000007629395	QSARToolbox	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
9.0	QSARToolbox	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
2.35999989509583	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
2.32999992370605	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
3.29999995231628	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.60000038146973	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.23000001907349	QSARToolbox	0	-1	Cc1nnn(CC(=O)[O-])[nH+]1,Cc1n[nH+]n(CC(=O)[O-])n1,Cc1nnn(CC(=O)O)n1,Cc1nn(CC(=O)[O-])n[nH+]1	Cc1nnn(CC(=O)[O-])n1	mol12950	Cc1nnn(CC(=O)O)n1
4.69000005722046	QSARToolbox	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(C[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol34442	O=C(O)CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
9.98999977111816	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.68000030517578	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.67500019073486	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
4.5	QSARToolbox	0	-1	COCC1=C(C(=O)O)CCC1	COCC1=C(C(=O)[O-])CCC1	mol14122	COCC1=C(C(=O)O)CCC1
1.79999995231628	QSARToolbox	2	1	CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	CCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11751	CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.61999988555908	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.23999977111816	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.76999998092651	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
3.00999999046326	QSARToolbox	1	0	[O-]c1o[nH+]c2c1C[NH2+]CC2,Oc1o[nH+]c2c1CNCC2,Oc1onc2c1C[NH2+]CC2	[O-]c1onc2c1C[NH2+]CC2,Oc1onc2c1CNCC2,[O-]c1o[nH+]c2c1CNCC2	mol19928	Oc1onc2c1CNCC2
8.14000034332275	QSARToolbox	0	-1	O=C(CC(=O)NO)NO	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	mol31397	O=C(CC(=O)NO)NO
2.94000005722046	QSARToolbox	0	-1	COc1ccc(O)c(C(=O)O)c1	COc1ccc(O)c(C(=O)[O-])c1,COc1ccc([O-])c(C(=O)O)c1	mol10415	COc1ccc(O)c(C(=O)O)c1
2.54999995231628	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)c1ccccc1	C[C-](C(=O)O)S(=O)(=O)c1ccccc1,C[C@H](C(=O)[O-])S(=O)(=O)c1ccccc1	mol34320	CC(C(=O)O)S(=O)(=O)c1ccccc1
4.94999980926514	QSARToolbox	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
2.35999989509583	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([O-])CS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol10772	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.36199998855591	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([O-])CS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol10772	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1
10.3000001907349	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.6499996185303	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.8199996948242	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.0799999237061	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
4.80000019073486	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.8899998664856	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.84999990463257	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
2.46000003814697	QSARToolbox	0	-1	CCCCCN(CC(=O)O)CC(=O)O,CCCCC[NH+](CC(=O)[O-])CC(=O)O	CCCCCN(CC(=O)[O-])CC(=O)O,CCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol34434	CCCCCN(CC(=O)O)CC(=O)O
9.51000022888184	QSARToolbox	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
9.65999984741211	QSARToolbox	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
4.57999992370606	QSARToolbox	0	-1	CC=C=CC(C)(C)C(=O)O	CC=C=CC(C)(C)C(=O)[O-]	mol13098	CC=C=CC(C)(C)C(=O)O
3.41000008583069	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
1.94000005722046	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
1.71000003814697	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
8.64999961853027	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
1.75999999046326	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
8.75	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
8.61999988555908	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@H]1CCC[C@@H](OCC(=O)O)C1	C[C@H]1CCC[C@@H](OCC(=O)[O-])C1,C[C@H]1CCC[C@@H](O[CH-]C(=O)O)C1	mol33005	CC1CCCC(OCC(=O)O)C1
4.69999980926514	QSARToolbox	0	-1	O=C(O)CC=CCl	O=C([O-])CC=CCl	mol33046	O=C(O)CC=CCl
4.44999980926514	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.80000019073486	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
3.03999996185303	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.5	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.70000004768372	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.48000001907349	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.6800000667572	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.72000002861023	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
5.44000005722046	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	mol438	Oc1c(Cl)c(Cl)cc(Cl)c1Cl
4.76000022888184	QSARToolbox	0	-1	CC=CC=CC(=O)O	CC=CC=CC(=O)[O-]	mol32416	CC=CC=CC(=O)O
4.53000020980835	QSARToolbox	0	-1	CC=CC=CC(=O)O	CC=CC=CC(=O)[O-]	mol32416	CC=CC=CC(=O)O
3.4300000667572	QSARToolbox	0	-1	CC[C@H](Oc1ccccc1C)C(=O)O	CC[C@H](Oc1ccccc1C)C(=O)[O-]	mol13206	CCC(Oc1ccccc1C)C(=O)O
6.07999992370606	QSARToolbox	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
4.44999980926514	QSARToolbox	0	-1	C=CCOc1ccc(C(=O)O)cc1	C=CCOc1ccc(C(=O)[O-])cc1	mol13858	C=CCOc1ccc(C(=O)O)cc1
9.64999961853027	QSARToolbox	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
1.73000001907349	QSARToolbox	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
0.46000000834465	QSARToolbox	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
3.88000011444092	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.54999995231628	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.51999998092651	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.55999994277954	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.3999996185303	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.84000015258789	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.70000004768372	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.94000005722046	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.3599996566772	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.2399997711182	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.1000003814697	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.78999996185303	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.53999996185303	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.5100002288818	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.96000003814697	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.210000038147	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.50999999046326	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
4.3600001335144	QSARToolbox	0	-1	CC(C)(C)OOCCC(=O)O	CC(C)(C)OOCCC(=O)[O-]	mol14042	CC(C)(C)OOCCC(=O)O
4.67999982833862	QSARToolbox	0	-1	O=c1c(Br)cccc(Br)c1O	O=c1c(Br)cccc(Br)c1[O-]	mol10038	O=c1c(Br)cccc(Br)c1O
9.39999961853027	QSARToolbox	-1	-2	O=c1cc(CO)occ1[O-]	O=c1cc([CH-][O-])occ1O,O=c1cc([CH-]O)occ1[O-],O=c1cc(C[O-])occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.75	QSARToolbox	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.90000009536743	QSARToolbox	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
3.46000003814697	QSARToolbox	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.20000004768372	QSARToolbox	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
4.44999980926514	QSARToolbox	0	-1	O=C(O)CCc1ccsc1	O=C([O-])CCc1ccsc1	mol12922	O=C(O)CCc1ccsc1
11.3000001907349	QSARToolbox	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
9.69999980926514	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.47999954223633	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.64999961853027	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
10.9300003051758	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.65999984741211	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
6.94999980926514	QSARToolbox	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
5.96000003814697	QSARToolbox	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
10.3000001907349	QSARToolbox	0	-1	CN(c1ccc(Br)cc1Br)S(N)(=O)=O	CN(c1ccc(Br)cc1Br)S([NH-])(=O)=O	mol34175	CN(c1ccc(Br)cc1Br)S(N)(=O)=O
10.2600002288818	QSARToolbox	0	-1	CN(c1ccc(Br)cc1Br)S(N)(=O)=O	CN(c1ccc(Br)cc1Br)S([NH-])(=O)=O	mol34175	CN(c1ccc(Br)cc1Br)S(N)(=O)=O
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Cl	O=C([O-])c1cc([N+](=O)[O-])ccc1Cl	mol1025	O=C(O)c1cc([N+](=O)[O-])ccc1Cl
3.9300000667572	QSARToolbox	0	-1	C[NH+](C)c1cccc(S(=O)(=O)[O-])c1,CN(C)c1cccc(S(=O)(=O)O)c1	CN(C)c1cccc(S(=O)(=O)[O-])c1	mol34216	CN(C)c1cccc(S(=O)(=O)O)c1
3.92000007629395	QSARToolbox	0	-1	C[NH+](C)c1cccc(S(=O)(=O)[O-])c1,CN(C)c1cccc(S(=O)(=O)O)c1	CN(C)c1cccc(S(=O)(=O)[O-])c1	mol34216	CN(C)c1cccc(S(=O)(=O)O)c1
4.25	QSARToolbox	-1	-2	Cc1c(C(=O)[O-])cccc1C(=O)O	Cc1c(C(=O)[O-])cccc1C(=O)[O-]	mol34098	Cc1c(C(=O)O)cccc1C(=O)O
4.3600001335144	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)cc(OC)c1	COc1cc(C=CC(=O)[O-])cc(OC)c1	mol33083	COc1cc(C=CC(=O)O)cc(OC)c1
13.3000001907349	QSARToolbox	0	-1	CNC(=O)Oc1ccc(OC(=O)NC)cc1	C[N-]C(=O)Oc1ccc(OC(=O)NC)cc1	mol34309	CNC(=O)Oc1ccc(OC(=O)NC)cc1
9.25	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.1899995803833	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.18000030517578	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.0	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
4.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
14.8999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
14.8800001144409	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
4.65999984741211	QSARToolbox	0	-1	Cc1ccccc1CCC(=O)O	Cc1ccccc1CCC(=O)[O-]	mol2093	Cc1ccccc1CCC(=O)O
5.46000003814697	QSARToolbox	0	-1	O=C1NC(=O)[C@H](c2ccccc2)O1	O=C1[N-]C(=O)[C@H](c2ccccc2)O1,O=c1[nH]c(=O)[c-](-c2ccccc2)o1	mol16236	O=C1NC(=O)C(c2ccccc2)O1
3.65000009536743	QSARToolbox	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
4.96000003814697	QSARToolbox	0	-1	C[Si](C)(C)CCCCC(=O)O	C[Si](C)(C)CCCCC(=O)[O-]	mol14050	C[Si](C)(C)CCCCC(=O)O
10.5200004577637	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.7799997329712	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.52999973297119	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.8999996185303	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.30000019073486	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
4.25	QSARToolbox	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.26000022888184	QSARToolbox	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.30000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
3.73000001907349	QSARToolbox	1	0	NCC(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],NCC(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	mol37224	NCC(=O)NC(Cc1ccccc1)C(=O)O
8.27999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	NCC(=O)[N-][C@H](Cc1ccccc1)C(=O)O,NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol37224	NCC(=O)NC(Cc1ccccc1)C(=O)O
9.14000034332275	QSARToolbox	1	0	CC(=NNC(=O)C[N+](C)(C)C)c1ccccc1	CC(=N[N-]C(=O)C[N+](C)(C)C)c1ccccc1	mol34301	CC(=NNC(=O)C[N+](C)(C)C)c1ccccc1
2.83999991416931	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol14874	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
10.3000001907349	QSARToolbox	0	-1	CN(c1ccccc1)S(N)(=O)=O	CN(c1ccccc1)S([NH-])(=O)=O	mol34172	CN(c1ccccc1)S(N)(=O)=O
10.3400001525879	QSARToolbox	0	-1	CN(c1ccccc1)S(N)(=O)=O	CN(c1ccccc1)S([NH-])(=O)=O	mol34172	CN(c1ccccc1)S(N)(=O)=O
4.42999982833862	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.36999988555908	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.8000001907349	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.6400003433228	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.7200002670288	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
1.75	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
5.94000005722046	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)O1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)O1,O=c1[nH]c(=O)[c-](Cc2ccccc2)o1	mol17273	O=C1NC(=O)C(Cc2ccccc2)O1
8.34000015258789	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.5	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.36999988555908	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
3.30999994277954	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1Cl	O=C([O-])[C@@H](O)c1ccccc1Cl	mol10555	O=C(O)C(O)c1ccccc1Cl
13.1999998092651	QSARToolbox	0	-1	NC(=O)NC(N)=O	NC(=O)[N-]C(N)=O,[NH-]C(=O)NC(N)=O	mol5774	NC(=O)NC(N)=O
2.42000007629395	QSARToolbox	0	-1	CC[C@@H](C#N)C(=O)O,CC[C@@H](C#[NH+])C(=O)[O-]	CC[C@@H](C#N)C(=O)[O-],CC[C-](C#N)C(=O)O	mol32999	CCC(C#N)C(=O)O
6.98999977111816	QSARToolbox	0	-1	O=C(O)CCc1ccc(C2CCCCC2)cc1	O=C([O-])CCc1ccc(C2CCCCC2)cc1	mol23559	O=C(O)CCc1ccc(C2CCCCC2)cc1
3.00999999046326	QSARToolbox	1	0	NC(=[OH+])NC(C(=O)O)(c1ccccc1)c1ccccc1,NC(=O)NC(C(O)=[OH+])(c1ccccc1)c1ccccc1	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1	mol29389	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1
7.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
7.8600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.01999998092651	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
4.32999992370606	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1OC	COc1ccc(CC(=O)[O-])cc1OC	mol1295	COc1ccc(CC(=O)O)cc1OC
4.71000003814697	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.63000011444092	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.75	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.69000005722046	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.75	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.71000003814697	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
3.74000000953674	QSARToolbox	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
1.07000005245209	QSARToolbox	0	-1	CCCCCCOP(=O)(O)OCCCCCC	CCCCCCOP(=O)([O-])OCCCCCC	mol33908	CCCCCCOP(=O)(O)OCCCCCC
2.51999998092651	QSARToolbox	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
2.59999990463257	QSARToolbox	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1[O-]	mol21702	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O
2.38000011444092	QSARToolbox	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2o1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
10.5	QSARToolbox	0	-1	CCCCCCCCCCCCS	CCCCCCCCCCCC[S-]	mol38554	CCCCCCCCCCCCS
9.10000038146973	QSARToolbox	0	-1	CCCCCCCc1cc(I)c(O)c(I)c1	CCCCCCCc1cc(I)c([O-])c(I)c1	mol34164	CCCCCCCc1cc(I)c(O)c(I)c1
6.32000017166138	QSARToolbox	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
3.23000001907349	QSARToolbox	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.17000007629395	QSARToolbox	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
2.10999989509583	QSARToolbox	0	-1	COc1cccc(NC(=O)C(=O)O)c1	COc1cccc(NC(=O)C(=O)[O-])c1	mol23415	COc1cccc(NC(=O)C(=O)O)c1
5.61999988555908	QSARToolbox	0	-1	COc1ccc(N[N+](=O)[O-])cc1	COc1ccc([N-][N+](=O)[O-])cc1	mol23792	COc1ccc(N[N+](=O)[O-])cc1
5.61979007720947	QSARToolbox	0	-1	COc1ccc(N[N+](=O)[O-])cc1	COc1ccc([N-][N+](=O)[O-])cc1	mol23792	COc1ccc(N[N+](=O)[O-])cc1
6.01000022888184	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(F)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(F)c21	mol34364	O=C(O)c1cccc2c1C1CCC2c2cccc(F)c21
2.75999999046326	QSARToolbox	0	-1	O=Cc1ccc(O)c(C(=O)O)c1	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
10.9099998474121	QSARToolbox	-1	-2	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	O=Cc1ccc([O-])c(C(=O)[O-])c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.48000001907349	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.15000009536743	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
2.29999995231628	QSARToolbox	0	-1	CC[C@@H](C)C(=O)C(=O)O	CC[C@@H](C)C(=O)C(=O)[O-]	mol22245	CCC(C)C(=O)C(=O)O
4.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1[O-])CCCC2	mol30751	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2
3.15000009536743	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
2.86999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.7399997711182	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.11999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
14.1800003051758	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.14000010490417	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
2.90000009536743	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.3500003814697	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
5.01999998092651	QSARToolbox	0	-1	CC[Si](C)(C)CCCC(=O)O	CC[Si](C)(C)CCCC(=O)[O-]	mol14049	CC[Si](C)(C)CCCC(=O)O
1.13999998569489	QSARToolbox	0	-1	O=P(O)(O)CBr	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	mol28920	O=P(O)(O)CBr
6.51999998092651	QSARToolbox	-1	-2	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	O=P([O-])(O)[CH-]Br,O=P([O-])([O-])CBr	mol28920	O=P(O)(O)CBr
8.89999961853027	QSARToolbox	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.71000003814697	QSARToolbox	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.78999996185303	QSARToolbox	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.75	QSARToolbox	0	-1	O=C(COc1ccc(Cl)cc1)NO	O=C(COc1ccc(Cl)cc1)N[O-]	mol704	O=C(COc1ccc(Cl)cc1)NO
8.85999965667725	QSARToolbox	0	-1	O=C(COc1ccc(Cl)cc1)NO	O=C(COc1ccc(Cl)cc1)N[O-]	mol704	O=C(COc1ccc(Cl)cc1)NO
2.80999994277954	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.96000003814697	QSARToolbox	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
2.99000000953674	QSARToolbox	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.82999992370606	QSARToolbox	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1cccc(F)c1	O=C([O-])C[S@@+]([O-])c1cccc(F)c1	mol10755	O=C(O)C[S+]([O-])c1cccc(F)c1
10.6000003814697	QSARToolbox	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
9.19999980926514	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.30000019073486	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.27000045776367	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
3.38000011444092	QSARToolbox	0	-1	CCCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCCC	mol9292	CCCSP(C)(=O)O
2.02999997138977	QSARToolbox	0	-1	CCCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCCC	mol9292	CCCSP(C)(=O)O
4.26999998092651	QSARToolbox	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
13.1999998092651	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(C)=O	CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(C)=O,CCCCP(=O)(CCCC)[C@@](C)([O-])C(C)=O,[CH2-]C(=O)[C@](C)(O)P(=O)(CCCC)CCCC	mol34329	CCCCP(=O)(CCCC)C(C)(O)C(C)=O
13.2399997711182	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(C)=O	CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(C)=O,CCCCP(=O)(CCCC)[C@@](C)([O-])C(C)=O,[CH2-]C(=O)[C@](C)(O)P(=O)(CCCC)CCCC	mol34329	CCCCP(=O)(CCCC)C(C)(O)C(C)=O
4.57999992370606	QSARToolbox	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
3.02999997138977	QSARToolbox	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
3.76999998092651	QSARToolbox	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.75	QSARToolbox	0	-1	O=CO	O=C[O-]	mol720	O=CO
9.10999965667725	QSARToolbox	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
8.68000030517578	QSARToolbox	0	-1	[O-]c1cc(C=[NH+]O)ccc1O,ON=Cc1ccc(O)c(O)c1,[O-]c1ccc(C=[NH+]O)cc1O	[O-]N=Cc1ccc(O)c(O)c1,[O-]c1cc(C=NO)ccc1O,[O-]c1ccc(C=[NH+]O)cc1[O-],[O-]c1ccc(C=NO)cc1O	mol34275	ON=Cc1ccc(O)c(O)c1
2.5	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1C(=O)O	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	O=C([O-])c1ccc(Br)cc1C(=O)[O-]	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
2.27999997138977	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
2.13000011444092	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
9.21000003814697	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.11999988555908	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
8.92000007629395	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.10000038146973	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.13000011444092	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.19000005722046	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
9.71000003814697	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.60000038146973	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.55000019073486	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
3.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
3.00999999046326	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
4.0	QSARToolbox	0	-1	CC(=O)N(C[C@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I,CC(=O)N(C[C@H](C)C(=O)[O-])c1c(I)cc(I)c([NH3+])c1I	CC(=O)N(C[C@H](C)C(=O)[O-])c1c(I)cc(I)c(N)c1I	mol38555	CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.71000003814697	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
1.82000005245209	QSARToolbox	0	-1	CCO[P@@](=O)(O)CC	C[CH-][P@](=O)(O)OCC,CCO[P@@](=O)([O-])CC	mol28895	CCOP(=O)(O)CC
3.23000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1Cl	mol30686	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl
11.6000003814697	QSARToolbox	0	-1	OO	[O-]O	mol31332	OO
1.75	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1F	O=C([O-])c1c(F)c(F)c(F)c(F)c1F	mol10025	O=C(O)c1c(F)c(F)c(F)c(F)c1F
1.67999994754791	QSARToolbox	0	-1	O=C1C=C(O)[C@@H]([N+](=O)[O-])O1	O=c1cc(O)[c-]([N+](=O)[O-])o1,O=C1C=C([O-])[C@@H]([N+](=O)[O-])O1	mol33095	O=C1C=C(O)C([N+](=O)[O-])O1
2.5	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.38000011444092	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.11999988555908	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.65000009536743	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.53999996185303	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.89000034332275	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.39999961853027	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.05000019073486	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
4.76999998092651	QSARToolbox	0	-1	CCCCCC=CCC=CCCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)[O-]	mol12205	CCCCCC=CCC=CCCCCCCCC(=O)O
12.3699998855591	QSARToolbox	0	-1	OCCC(F)(F)F	[O-]CCC(F)(F)F	mol31106	OCCC(F)(F)F
1.3400000333786	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1	mol13208	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1
6.11999988555908	QSARToolbox	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
6.21999979019165	QSARToolbox	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
3.14000010490417	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(I)cc1	O=C([O-])[C@H](O)c1ccc(I)cc1	mol10561	O=C(O)C(O)c1ccc(I)cc1
9.8100004196167	QSARToolbox	0	-1	CCC(=O)C=C(O)CC	C[CH-]C(O)=CC(=O)CC,CCC(=O)C=C([O-])CC,C[CH-]C(=O)C=C(O)CC	mol34439	CCC(=O)C=C(O)CC
8.55751991271973	QSARToolbox	0	-1	CCC(=O)C=C(O)CC	C[CH-]C(O)=CC(=O)CC,CCC(=O)C=C([O-])CC,C[CH-]C(=O)C=C(O)CC	mol34439	CCC(=O)C=C(O)CC
2.0	QSARToolbox	0	-1	O=S(=O)(O)O	O=S(=O)([O-])O	mol21884	O=S(=O)(O)O
4.90999984741211	QSARToolbox	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
4.21999979019165	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C)c(C)c1C	Cc1cc(C(=O)[O-])c(C)c(C)c1C	mol22731	Cc1cc(C(=O)O)c(C)c(C)c1C
2.10999989509583	QSARToolbox	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
7.42999982833862	QSARToolbox	-1	-2	CCCC(CC)(C(=O)[O-])C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)[O-]	mol22567	CCCC(CC)(C(=O)O)C(=O)O
2.15000009536743	QSARToolbox	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
5.90000009536743	QSARToolbox	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
3.21000003814697	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.15000009536743	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
4.23999977111816	QSARToolbox	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
11.6999998092651	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.7399997711182	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
0.75	QSARToolbox	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
11.6199998855591	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
1.25	QSARToolbox	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
11.6499996185303	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.9899997711182	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
8.56999969482422	QSARToolbox	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
8.75	QSARToolbox	0	-1	CC(=NO)C(=O)CBr	CC(=N[O-])C(=O)CBr	mol9280	CC(=NO)C(=O)CBr
4.28000020980835	QSARToolbox	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
4.0	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.99699997901917	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
8.57999992370606	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(Cl)c1	CC(C)(C)c1ccc([O-])c(Cl)c1	mol11383	CC(C)(C)c1ccc(O)c(Cl)c1
8.9399995803833	QSARToolbox	0	-1	O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	O=C(NO)[C@@H]([O-])[C@H](O)[C@H](O)[C@H](O)CO,O=C(N[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H]([O-])CO,O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C[O-],O=C([N-]O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C-](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H]([O-])[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H](O)[C@H]([O-])[C@H](O)CO	mol38556	O=C(NO)C(O)C(O)C(O)C(O)CO
4.07000017166138	QSARToolbox	0	-1	O=C(O)c1cocc1CO	O=C([O-])c1cocc1CO,O=C(O)c1cocc1C[O-]	mol34144	O=C(O)c1cocc1CO
6.88000011444092	QSARToolbox	0	-1	COC(=O)c1ccc(O)c(Cl)c1	COC(=O)c1ccc([O-])c(Cl)c1	mol10558	COC(=O)c1ccc(O)c(Cl)c1
2.36999988555908	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
5.42000007629395	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
4.13000011444092	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
4.15000009536743	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
3.29999995231628	QSARToolbox	0	-1	O=N[NH+](CC(=O)[O-])CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=NN([CH-]C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC(=O)O,O=NN(CC(=O)[O-])CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=NN(CC(=O)O)CC(=O)[C-](O)[C@@H](O)[C@H](O)CO	mol38557	O=NN(CC(=O)O)CC(=O)C(O)C(O)C(O)CO
9.69999980926514	QSARToolbox	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
2.20000004768372	QSARToolbox	0	-1	Cc1cc(C(=O)O)no1,Cc1cc(C(=O)[O-])[nH+]o1	Cc1cc(C(=O)[O-])no1	mol31783	Cc1cc(C(=O)O)no1
4.25	QSARToolbox	0	-1	CC=Cc1cccc(C(=O)O)c1	CC=Cc1cccc(C(=O)[O-])c1	mol11196	CC=Cc1cccc(C(=O)O)c1
3.49000000953674	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.48000001907349	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
4.57000017166138	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.38000011444092	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.55999994277954	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.69000005722046	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.66899991035461	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
3.70000004768372	QSARToolbox	0	-1	O=C(O)COC1CCCC1	O=C([O-])COC1CCCC1	mol22294	O=C(O)COC1CCCC1
11.3000001907349	QSARToolbox	0	-1	CN1C(=O)NC(=O)C[C@@H]1c1ccccc1	CN1C(=O)[N-]C(=O)C[C@@H]1c1ccccc1	mol34137	CN1C(=O)NC(=O)CC1c1ccccc1
11.25	QSARToolbox	0	-1	CN1C(=O)NC(=O)C[C@@H]1c1ccccc1	CN1C(=O)[N-]C(=O)C[C@@H]1c1ccccc1	mol34137	CN1C(=O)NC(=O)CC1c1ccccc1
7.5	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
7.57999992370606	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
2.34999990463257	QSARToolbox	1	0	CC(C)[NH2+]CC(=O)O	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	mol5379	CC(C)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
12.5200004577637	QSARToolbox	2	1	C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+],C=CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]	C=CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+],C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
5.6399998664856	QSARToolbox	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
3.91000008583069	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.13000011444092	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
14.8999996185303	QSARToolbox	0	-1	C[C@H](O)[C@@H](C)O	C[C@H](O)[C@@H](C)[O-]	mol31086	CC(O)C(C)O
4.82999992370606	QSARToolbox	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
6.69999980926514	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
7.28000020980835	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
3.49000000953674	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
1.71000003814697	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.39000010490417	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
2.5699999332428	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
-1.25999999046326	QSARToolbox	2	1	[NH3+]c1ccc(C(=O)O)cc1[NH3+]	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	mol5976	Nc1ccc(C(=O)O)cc1N
3.75	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
8.0	QSARToolbox	0	-1	[O-]c1c(I)cc(I)c2ccc[nH+]c12,Oc1c(I)cc(I)c2cccnc12	[O-]c1c(I)cc(I)c2cccnc12	mol13809	Oc1c(I)cc(I)c2cccnc12
2.70000004768372	QSARToolbox	1	0	Oc1c(I)cc(I)c2ccc[nH+]c12	[O-]c1c(I)cc(I)c2ccc[nH+]c12,Oc1c(I)cc(I)c2cccnc12	mol13809	Oc1c(I)cc(I)c2cccnc12
4.80999994277954	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
1.62999999523163	QSARToolbox	0	-1	O=P(O)(O)C(Cl)(Cl)Cl	O=P([O-])(O)C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
4.28000020980835	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
2.95000004768372	QSARToolbox	0	-1	NC(=S)S	NC(=S)[S-]	mol8904	NC(=S)S
7.07000017166138	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.21999979019165	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.13000011444092	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.69999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
10.1000003814697	QSARToolbox	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
3.48000001907349	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
2.64000010490417	QSARToolbox	1	0	Oc1o[nH+]c2c1CNCCC2,[O-]c1o[nH+]c2c1C[NH2+]CCC2,Oc1onc2c1C[NH2+]CCC2	[O-]c1o[nH+]c2c1CNCCC2,Oc1onc2c1CNCCC2,[O-]c1onc2c1C[NH2+]CCC2	mol19931	Oc1onc2c1CNCCC2
5.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(CSC(F)(F)F)cc1	O=C([O-])c1ccc(CSC(F)(F)F)cc1	mol34224	O=C(O)c1ccc(CSC(F)(F)F)cc1
3.47000002861023	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.0699999332428	QSARToolbox	0	-1	CCOC(=S)SCC(=O)O	CCOC(=S)SCC(=O)[O-]	mol9414	CCOC(=S)SCC(=O)O
3.22000002861023	QSARToolbox	0	-1	Cc1cccc(-c2n[nH+]nn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(=O)[O-])c1,Cc1cccc(-c2nn[nH+]n2CC(=O)[O-])c1	Cc1cccc(-c2nnnn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2[CH-]C(=O)O)c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1
4.44999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
2.57999992370605	QSARToolbox	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
2.59999990463257	QSARToolbox	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
2.0	QSARToolbox	0	-1	O=C(O)C#CI	O=C([O-])C#CI	mol15847	O=C(O)C#CI
2.54999995231628	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1	O=S(=O)([O-])c1ccccc1	mol28307	O=S(=O)(O)c1ccccc1
5.44000005722046	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1	CCOC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10996	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
6.98000001907349	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1Cl	O=P([O-])([O-])c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
1.62999999523163	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1Cl	O=P([O-])(O)c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
5.65000009536743	QSARToolbox	0	-1	CC(C)N1C(=O)CC(=O)N(C(C)C)C1=O	CC(C)n1c(=O)[cH-]c(=O)n(C(C)C)c1=O	mol34446	CC(C)N1C(=O)CC(=O)N(C(C)C)C1=O
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
8.01000022888184	QSARToolbox	0	-1	CCC1(C(C)C)C(=O)NC(=O)NC1=O	CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
12.5900001525879	QSARToolbox	2	1	CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+],CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+],CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
10.3999996185303	QSARToolbox	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
10.4399995803833	QSARToolbox	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
2.07999992370605	QSARToolbox	2	1	C[NH+](C)c1ccc(C=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(C=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(C=[NH+]c2ccccc2C(O)=[OH+])cc1	CN(C)c1ccc(C=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc(C=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(C=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(C=Nc2ccccc2C(=O)O)cc1	mol34249	CN(C)c1ccc(C=Nc2ccccc2C(=O)O)cc1
12.1999998092651	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1899995803833	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1800003051758	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
4.25	QSARToolbox	0	-1	O=C(O)c1cc(O)c2ccccc2c1	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
9.59000015258789	QSARToolbox	-1	-2	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	O=C([O-])c1cc([O-])c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
2.48000001907349	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(F)cc1	O=C([O-])CS(=O)(=O)c1ccc(F)cc1	mol10769	O=C(O)CS(=O)(=O)c1ccc(F)cc1
2.47900009155273	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(F)cc1	O=C([O-])CS(=O)(=O)c1ccc(F)cc1	mol10769	O=C(O)CS(=O)(=O)c1ccc(F)cc1
3.73000001907349	QSARToolbox	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.99000000953674	QSARToolbox	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.39000010490417	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+]	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol38558	CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)O
1.75	QSARToolbox	0	-1	O=C(O)c1cc(=O)c2cc3c(cc2o1)CCCC3	O=C([O-])c1cc(=O)c2cc3c(cc2o1)CCCC3	mol31888	O=C(O)c1cc(=O)c2cc3c(cc2o1)CCCC3
10.1999998092651	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.2799997329712	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.3000001907349	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
4.94999980926514	QSARToolbox	0	-1	O=C(O)c1cc(Cl)c2cccccc1-2	O=C([O-])c1cc(Cl)c2cccccc1-2	mol34219	O=C(O)c1cc(Cl)c2cccccc1-2
9.5	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(C#N)cc1,CN([O-])C(=O)c1ccc(C#[NH+])cc1	CN([O-])C(=O)c1ccc(C#N)cc1	mol34347	CN(O)C(=O)c1ccc(C#N)cc1
1.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
2.58999991416931	QSARToolbox	0	-1	CCCCN(CC(=O)O)CC(=O)O,CCCC[NH+](CC(=O)[O-])CC(=O)O	CCCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCCN(CC(=O)[O-])CC(=O)O	mol34353	CCCCN(CC(=O)O)CC(=O)O
3.28999996185303	QSARToolbox	0	-1	CC[P@@H](=O)O	CC[P@@H](=O)[O-]	mol1775	CC[P@@H](=O)O
2.03999996185303	QSARToolbox	1	0	CC[NH+](CC)CC(=O)O	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.4700002670288	QSARToolbox	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
5.01000022888184	QSARToolbox	0	-1	C[S@+]([O-])c1ccc(C(=O)O)cc1	C[S@+]([O-])c1ccc(C(=O)[O-])cc1	mol22775	C[S+]([O-])c1ccc(C(=O)O)cc1
5.75	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.82000017166138	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
6.0	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.78000020980835	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
6.84999990463257	QSARToolbox	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
6.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.5699999332428	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.0	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.29999995231628	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.28000020980835	QSARToolbox	0	-1	CCOP(=O)(CCC(=O)O)OCC	CCOP(=O)(CCC(=O)[O-])OCC,CCOP(=O)([CH-]CC(=O)O)OCC	mol34273	CCOP(=O)(CCC(=O)O)OCC
5.8600001335144	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
0.759999990463257	QSARToolbox	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
5.90000009536743	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
3.16000008583069	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.09999990463257	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
7.51000022888184	QSARToolbox	0	-1	O=C(OO)c1cccc(Cl)c1	O=C(O[O-])c1cccc(Cl)c1	mol10072	O=C(OO)c1cccc(Cl)c1
3.49000000953674	QSARToolbox	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
6.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.79999995231628	QSARToolbox	0	-1	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol38559	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
3.46000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1-c1ccccc1	O=C([O-])c1ccccc1-c1ccccc1	mol15685	O=C(O)c1ccccc1-c1ccccc1
2.34999990463257	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)c(O)c1	N#Cc1ccc(C(=O)O)c([O-])c1,N#Cc1ccc(C(=O)[O-])c(O)c1	mol10486	N#Cc1ccc(C(=O)O)c(O)c1
4.38000011444092	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
7.69999980926514	QSARToolbox	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
3.15000009536743	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.17000007629395	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
6.05999994277954	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
12.6000003814697	QSARToolbox	0	-1	OCC#CCO	[O-]CC#CCO	mol33746	OCC#CCO
12.6400003433228	QSARToolbox	0	-1	OCC#CCO	[O-]CC#CCO	mol33746	OCC#CCO
12.1000003814697	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
3.45000004768372	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
3.5	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
4.17999982833862	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.2189998626709	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.30000019073486	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.3600001335144	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
3.58999991416931	QSARToolbox	0	-1	CCSC1=CC(=O)C(O)=CC1=O	CCSC1=CC(=O)C([O-])=CC1=O	mol34315	CCSC1=CC(=O)C(O)=CC1=O
4.84000015258789	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.82999992370606	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
6.40000009536743	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.80999994277954	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.8600001335144	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.82000017166138	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.94000005722046	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
15.3999996185303	QSARToolbox	0	-1	OCc1ccccc1	[O-]Cc1ccccc1	mol476	OCc1ccccc1
3.75	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1	O=C([O-])C[Se]c1ccccc1	mol10604	O=C(O)C[Se]c1ccccc1
3.33999991416931	QSARToolbox	1	0	O=C(O)CC[n+]1ccccc1	O=C([O-])CC[n+]1ccccc1	mol23275	O=C(O)CC[n+]1ccccc1
1.04999995231628	QSARToolbox	0	-1	CCOC(=O)C#CC(=O)O	CCOC(=O)C#CC(=O)[O-]	mol22283	CCOC(=O)C#CC(=O)O
3.02999997138977	QSARToolbox	0	-1	Cc1c[nH+]c(C(=O)[O-])s1,Cc1cnc(C(=O)O)s1	Cc1cnc(C(=O)[O-])s1	mol13649	Cc1cnc(C(=O)O)s1
3.09999990463257	QSARToolbox	0	-1	CC1=C(C)C(=C(C)C(=O)O)CC1=O	CC1=C(C)C(=C(C)C(=O)[O-])CC1=O	mol13862	CC1=C(C)C(=C(C)C(=O)O)CC1=O
1.86000001430511	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([S@@](=O)O)cc1	O=[N+]([O-])c1ccc([S@@](=O)[O-])cc1	mol9878	O=[N+]([O-])c1ccc(S(=O)O)cc1
11.1000003814697	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.4399995803833	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.31999969482422	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
10.0600004196167	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.52000045776367	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.8100004196167	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.14999961853027	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.3199996948242	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
3.10999989509583	QSARToolbox	1	0	C[C@H](NC(=O)CNC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)CNC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol38560	CC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)O
2.91000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
3.15000009536743	QSARToolbox	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol33025	CC(SSC(C)C(=O)O)C(=O)O
2.17000007629395	QSARToolbox	1	0	N[C@H](Cc1cccc(Cl)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)O	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
8.90999984741211	QSARToolbox	0	-1	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	N[C@H](Cc1cccc(Cl)c1)C(=O)[O-]	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
4.55000019073486	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.69999980926514	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.34000015258789	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.40000009536743	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
5.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
5.59999990463257	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
3.47000002861023	QSARToolbox	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
1.5	QSARToolbox	1	0	[NH3+]CCS(=O)(=O)O	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.5	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.07999992370606	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.01000022888184	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.0600004196167	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
7.5	QSARToolbox	-2	-3	CCCCCC[C@@H](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])O,CCCCCC[C-](C(=O)O)P(=O)([O-])O,CCCCCC[C-](C(=O)[O-])P(=O)(O)O	CCCCCC[C-](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])[O-],CCCCCC[C-](C(=O)[O-])P(=O)([O-])O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
1.0	QSARToolbox	0	-1	CCCCCC[C@@H](C(=O)O)P(=O)(O)O	CCCCCC[C@@H](C(=O)O)P(=O)([O-])O,CCCCCC[C@@H](C(=O)[O-])P(=O)(O)O,CCCCCC[C-](C(=O)O)P(=O)(O)O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
3.03999996185303	QSARToolbox	2	1	NCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)O	NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol38561	NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
9.47000026702881	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1	CC(=O)C1=C(O)[CH-]CCC1,CC(=O)C1=C([O-])CCCC1,[CH2-]C(=O)C1=C(O)CCCC1	mol34321	CC(=O)C1=C(O)CCCC1
9.62893009185791	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1	CC(=O)C1=C(O)[CH-]CCC1,CC(=O)C1=C([O-])CCCC1,[CH2-]C(=O)C1=C(O)CCCC1	mol34321	CC(=O)C1=C(O)CCCC1
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.76999998092651	QSARToolbox	0	-1	O=C(O)C=CCC(=O)O	O=C([O-])C=CCC(=O)O,O=C(O)C=CCC(=O)[O-],O=C(O)C=C[CH-]C(=O)O	mol32977	O=C(O)C=CCC(=O)O
5.80000019073486	QSARToolbox	-1	-2	O=C([O-])C=CCC(=O)O,O=C(O)C=CCC(=O)[O-],O=C(O)C=C[CH-]C(=O)O	O=C([O-])C=CCC(=O)[O-],O=C([O-])C=C[CH-]C(=O)O,O=C(O)C=C[CH-]C(=O)[O-]	mol32977	O=C(O)C=CCC(=O)O
6.53999996185303	QSARToolbox	-2	-3	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
11.3999996185303	QSARToolbox	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.8999996185303	QSARToolbox	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.85000038146973	QSARToolbox	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
9.96000003814697	QSARToolbox	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
5.84000015258789	QSARToolbox	0	-1	C[C@]1(Cl)C(=O)NC(=O)[C@@H]1Cl	C[C@]1(Cl)C(=O)NC(=O)[C-]1Cl,C[C@]1(Cl)C(=O)[N-]C(=O)[C@@H]1Cl	mol34116	CC1(Cl)C(=O)NC(=O)C1Cl
4.3600001335144	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1OC	COc1ccc(C(=O)[O-])cc1OC	mol10894	COc1ccc(C(=O)O)cc1OC
3.79999995231628	QSARToolbox	1	0	[NH3+]C[C@@H](O)CC(=O)O	NC[C@@H](O)CC(=O)O,[NH3+]C[C@@H](O)CC(=O)[O-]	mol9239	NCC(O)CC(=O)O
7.78999996185303	QSARToolbox	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
12.3599996566772	QSARToolbox	-1	-2	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
7.67999982833862	QSARToolbox	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
11.6000003814697	QSARToolbox	0	-1	CCCCCCC=NO	CCCCCCC=N[O-]	mol32554	CCCCCCC=NO
7.0	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1Br	O=P([O-])([O-])c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
1.63999998569489	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1Br	O=P([O-])(O)c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
6.46000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
3.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.45800018310547	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.3600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
3.89000010490417	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=[OH+])CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)CN)C(O)=[OH+],CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)O	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	mol38563	CCC(C)C(NC(=O)CN)C(=O)O
12.3000001907349	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Br)(Br)Br)cc1	Cc1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34154	Cc1ccc(C(O)C(Br)(Br)Br)cc1
3.6800000667572	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.67000007629395	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1csc(Cl)c1	O=C([O-])c1csc(Cl)c1	mol13556	O=C(O)c1csc(Cl)c1
8.38000011444092	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
7.80999994277954	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
8.73999977111816	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
8.07999992370606	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
4.67000007629395	QSARToolbox	0	-1	Cc1[nH]c2ccccc2c1CC(=O)O	Cc1[n-]c2ccccc2c1CC(=O)O,Cc1[nH]c2ccccc2c1CC(=O)[O-]	mol13422	Cc1[nH]c2ccccc2c1CC(=O)O
3.54999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
3.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
9.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(C=Cc2ccc([O-])cc2)cc1	mol38564	O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1
9.30000019073486	QSARToolbox	0	-1	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21189	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
3.13000011444092	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1cccc(Cl)c1,O=C([O-])Cn1n[nH+]nc1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+]nnc1-c1cccc(Cl)c1,O=C([O-])Cn1nn[nH+]c1-c1cccc(Cl)c1	O=C([O-])Cn1nnnc1-c1cccc(Cl)c1,O=C(O)[CH-]n1nnnc1-c1cccc(Cl)c1	mol26010	O=C(O)Cn1nnnc1-c1cccc(Cl)c1
13.3999996185303	QSARToolbox	0	-1	CC(N)=S	CC([NH-])=S	mol3083	CC(N)=S
4.19999980926514	QSARToolbox	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
3.29999995231628	QSARToolbox	0	-1	Cc1cccc(-c2n[nH+]n(CC(=O)[O-])n2)c1,Cc1cccc(-c2nn(CC(=O)[O-])n[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)n2)c1	Cc1cccc(-c2nnn([CH-]C(=O)O)n2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])n2)c1	mol25985	Cc1cccc(-c2nnn(CC(=O)O)n2)c1
2.6800000667572	QSARToolbox	1	0	O=C(O)COc1[nH+]c(Cl)c(Cl)cc1Cl	O=C([O-])COc1[nH+]c(Cl)c(Cl)cc1Cl,O=C(O)COc1nc(Cl)c(Cl)cc1Cl	mol1937	O=C(O)COc1nc(Cl)c(Cl)cc1Cl
3.77999997138977	QSARToolbox	0	-1	CC(C)S[C@H](C)C(=O)O	CC(C)S[C@H](C)C(=O)[O-]	mol13479	CC(C)SC(C)C(=O)O
14.3000001907349	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.3100004196167	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.5200004577637	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.289999961853	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
2.5699999332428	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.55000019073486	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.90000009536743	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
2.32999992370605	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.53999996185303	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
8.77000045776367	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.44000005722046	QSARToolbox	0	-1	CC(C)OC(=S)S	CC(C)OC(=S)[S-]	mol9223	CC(C)OC(=S)S
9.36999988555908	QSARToolbox	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
5.51000022888184	QSARToolbox	0	-1	O=C1NC(=O)N(c2ccccc2)C1=O	O=C1[N-]C(=O)N(c2ccccc2)C1=O	mol38565	O=C1NC(=O)N(c2ccccc2)C1=O
2.33999991416931	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.34999990463257	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3659999370575	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.33800005912781	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.73999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.92000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.0	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
3.75	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
11.5200004577637	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.76000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.68000030517578	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.5900001525879	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.4300000667572	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.46000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.27999997138977	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.52000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.77999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.7299995422363	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.94999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.4399995803833	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.61999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.6400003433228	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.84000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
3.61999988555908	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.91300010681152	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.65170001983643	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.80000019073486	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.60000038146973	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
1.96000003814697	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
4.94999980926514	QSARToolbox	0	-1	O=C(O)CCCC1CCCCC1	O=C([O-])CCCC1CCCCC1	mol12516	O=C(O)CCCC1CCCCC1
7.78999996185303	QSARToolbox	0	-1	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O	C=C(C)CC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11740	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O
10.8999996185303	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
1.75	QSARToolbox	0	-1	C[C@@H](C(=O)O)C(=O)C(=O)O	C[C-](C(=O)O)C(=O)C(=O)O,C[C@@H](C(=O)[O-])C(=O)C(=O)O,C[C@@H](C(=O)O)C(=O)C(=O)[O-]	mol34217	CC(C(=O)O)C(=O)C(=O)O
3.74000000953674	QSARToolbox	0	-1	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)O	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)[O-]	mol34134	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)O
3.39000010490417	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.70000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.44000005722046	QSARToolbox	1	0	CN1C[C@@H](C(O)=[OH+])C=C2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
6.32000017166138	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@H]1O,O=C(O)[C-]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[O-]	mol38566	O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O
3.11999988555908	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38567	CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
3.46000003814697	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38567	CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
2.98000001907349	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
3.35999989509583	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
2.99000000953674	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
8.10000038146973	QSARToolbox	0	-1	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	NCC(=O)N[C@H](CO)C(=O)[O-],NCC(=O)[N-][C@H](CO)C(=O)O,NCC(=O)N[C@H](C[O-])C(=O)O	mol35236	NCC(=O)NC(CO)C(=O)O
2.92000007629395	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
3.80999994277954	QSARToolbox	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.25	QSARToolbox	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.00999999046326	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1[N+](=O)[O-]	O=C([O-])c1cccc(C(=O)O)c1[N+](=O)[O-]	mol33915	O=C(O)c1cccc(C(=O)O)c1[N+](=O)[O-]
3.30999994277954	QSARToolbox	0	-1	CCCCOC(=O)N[N+](=O)[O-]	CCCCOC(=O)[N-][N+](=O)[O-]	mol27872	CCCCOC(=O)N[N+](=O)[O-]
7.30000019073486	QSARToolbox	0	-1	O=C(Nc1ccc(Cl)cc1)c1ccccc1O	O=C(Nc1ccc(Cl)cc1)c1ccccc1[O-]	mol21705	O=C(Nc1ccc(Cl)cc1)c1ccccc1O
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	mol34447	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
9.27999973297119	QSARToolbox	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
2.75	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
8.81999969482422	QSARToolbox	0	-1	Oc1cc(Cl)c2ccccc2c1	[O-]c1cc(Cl)c2ccccc2c1	mol11276	Oc1cc(Cl)c2ccccc2c1
6.96999979019165	QSARToolbox	0	-1	OC(O)(C(F)(F)F)C(F)(F)F	[O-]C(O)(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
6.67999982833862	QSARToolbox	0	-1	CC(C)C(=O)CC=O	C[C-](C)C(=O)CC=O,CC(C)C(=O)[CH-]C=O	mol12444	CC(C)C(=O)CC=O
9.51000022888184	QSARToolbox	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
3.32999992370605	QSARToolbox	1	0	C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O,C[C@@H](NC(=[OH+])[C@@H](N)Cc1ccccc1)C(=O)O,C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=[OH+]	C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	mol38568	CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
10.3000001907349	QSARToolbox	0	-1	CCCCCCCCCc1ccc(O)cc1	CCCCCCCCCc1ccc([O-])cc1	mol21697	CCCCCCCCCc1ccc(O)cc1
5.0	QSARToolbox	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.8899998664856	QSARToolbox	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.15999984741211	QSARToolbox	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
3.55999994277954	QSARToolbox	0	-1	CC(C)P(=O)(O)C(C)C	CC(C)P(=O)([O-])C(C)C	mol13478	CC(C)P(=O)(O)C(C)C
4.34000015258789	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.19999980926514	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.48999977111816	QSARToolbox	-1	-2	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
12.6000003814697	QSARToolbox	0	-1	CC(=O)Nc1cnc(-c2ccccc2)cn1	CC(=O)[N-]c1cnc(-c2ccccc2)cn1	mol34318	CC(=O)Nc1cnc(-c2ccccc2)cn1
12.5600004196167	QSARToolbox	0	-1	CC(=O)Nc1cnc(-c2ccccc2)cn1	CC(=O)[N-]c1cnc(-c2ccccc2)cn1	mol34318	CC(=O)Nc1cnc(-c2ccccc2)cn1
7.01999998092651	QSARToolbox	0	-1	O=C(O)CCc1ccc(OCc2ccccc2)cc1	O=C([O-])CCc1ccc(OCc2ccccc2)cc1	mol23630	O=C(O)CCc1ccc(OCc2ccccc2)cc1
5.67000007629395	QSARToolbox	0	-1	CCOP(=O)(CCCC(=O)O)OCC	CCOP(=O)(CCCC(=O)[O-])OCC,CCOP(=O)([CH-]CCC(=O)O)OCC	mol34416	CCOP(=O)(CCCC(=O)O)OCC
2.28999996185303	QSARToolbox	0	-1	C[C@@](C#[NH+])(C(=O)[O-])c1ccccc1,C[C@@](C#N)(C(=O)O)c1ccccc1	C[C@@](C#N)(C(=O)[O-])c1ccccc1	mol33058	CC(C#N)(C(=O)O)c1ccccc1
2.8199999332428	QSARToolbox	1	0	NC(N)=[NH+]CC(=O)O	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	mol5392	NC(N)=NCC(=O)O
4.19999980926514	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
4.26999998092651	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.7700004577637	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.9399995803833	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
1.69000005722046	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
1.76600003242493	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
8.39999961853027	QSARToolbox	0	-1	Oc1cc(Cl)cc2ccccc12	[O-]c1cc(Cl)cc2ccccc12	mol11274	Oc1cc(Cl)cc2ccccc12
3.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(Br)c1	O=C(O)[C@@H]([O-])c1cccc(Br)c1,O=C(O)[C-](O)c1cccc(Br)c1,O=C([O-])[C@@H](O)c1cccc(Br)c1	mol33062	O=C(O)C(O)c1cccc(Br)c1
7.36999988555908	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.40000009536743	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.65999984741211	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
11.6400003433228	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.51000022888184	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
3.76999998092651	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
5.40000009536743	QSARToolbox	0	-1	COC(=O)c1ccc(O)c([N+](=O)[O-])c1	COC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10583	COC(=O)c1ccc(O)c([N+](=O)[O-])c1
4.53999996185303	QSARToolbox	0	-1	O=C(O)C1=C(CO)CCC1	O=C([O-])C1=C(CO)CCC1	mol12945	O=C(O)C1=C(CO)CCC1
11.5	QSARToolbox	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
11.4799995422363	QSARToolbox	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
6.55000019073486	QSARToolbox	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
3.64000010490417	QSARToolbox	0	-1	CC(C)c1ccc([C@@H](O)C(=O)O)cc1	CC(C)c1ccc([C@@H](O)C(=O)[O-])cc1	mol11521	CC(C)c1ccc(C(O)C(=O)O)cc1
8.5	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)NC1=O	CC1(C)C(=O)[N-]C(=O)NC1=O	mol31169	CC1(C)C(=O)NC(=O)NC1=O
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.31999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
3.92000007629395	QSARToolbox	1	0	CC[NH2+]CCCC(=O)O	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	mol13514	CCNCCCC(=O)O
6.88000011444092	QSARToolbox	0	-1	Oc1nc(O)nc(O)n1,[O-]c1nc(O)[nH+]c(O)n1	[O-]c1nc(O)nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
11.3999996185303	QSARToolbox	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
3.64000010490417	QSARToolbox	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
3.89000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Cl)cc1	O=C([O-])C[Se]c1ccc(Cl)cc1	mol10744	O=C(O)C[Se]c1ccc(Cl)cc1
3.6800000667572	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Cl)cc1	O=C([O-])C[Se]c1ccc(Cl)cc1	mol10744	O=C(O)C[Se]c1ccc(Cl)cc1
2.84999990463257	QSARToolbox	0	-1	CCn1n[nH+]nc1CC(=O)[O-],CCn1nnnc1CC(=O)O,CCn1nn[nH+]c1CC(=O)[O-],CCn1[nH+]nnc1CC(=O)[O-]	CCn1nnnc1CC(=O)[O-]	mol14137	CCn1nnnc1CC(=O)O
4.30000019073486	QSARToolbox	0	-1	CC(C)N(C(=S)S)C(C)C	CC(C)N(C(=S)[S-])C(C)C	mol10269	CC(C)N(C(=S)S)C(C)C
11.1999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(F)(F)F)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(F)(F)F)c1	mol10736	O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
11.2299995422363	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(F)(F)F)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(F)(F)F)c1	mol10736	O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
4.15000009536743	QSARToolbox	0	-1	C[C@@H](P)C(=O)O	C[C@@H](P)C(=O)[O-]	mol15850	CC(P)C(=O)O
3.69000005722046	QSARToolbox	0	-1	CC(=O)c1cc(C(=O)O)cs1	CC(=O)c1cc(C(=O)[O-])cs1,[CH2-]C(=O)c1cc(C(=O)O)cs1	mol34352	CC(=O)c1cc(C(=O)O)cs1
9.72000026702881	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.5	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
10.5600004196167	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.39999961853027	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.60000038146973	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.63000011444092	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.55000019073486	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.47999954223633	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.31999969482422	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
6.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
6.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
3.76999998092651	QSARToolbox	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.75	QSARToolbox	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
4.80000019073486	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)c(OC)c1	COc1ccc(C=CC(=O)[O-])c(OC)c1	mol33082	COc1ccc(C=CC(=O)O)c(OC)c1
4.34000015258789	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.36999988555908	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.32000017166138	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.40999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
8.02000045776367	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21165	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
2.53999996185303	QSARToolbox	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
3.66000008583069	QSARToolbox	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
3.74000000953674	QSARToolbox	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
3.95000004768372	QSARToolbox	0	-1	CCN(CC)C(=S)S	CCN(CC)C(=S)[S-]	mol12478	CCN(CC)C(=S)S
10.1000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.0699996948242	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
2.84999990463257	QSARToolbox	0	-1	O=Cc1ccc(C(=O)O)s1	O=Cc1ccc(C(=O)[O-])s1	mol34278	O=Cc1ccc(C(=O)O)s1
8.64000034332275	QSARToolbox	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
4.59999990463257	QSARToolbox	0	-1	NC(=O)CCCC(=O)O	NC(=O)CCCC(=O)[O-]	mol22248	NC(=O)CCCC(=O)O
8.10000038146973	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
7.94999980926514	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.36999988555908	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
6.78999996185303	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.25	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
3.86999988555908	QSARToolbox	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
11.3999996185303	QSARToolbox	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
11.3699998855591	QSARToolbox	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
9.35000038146973	QSARToolbox	0	-1	OC[C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)C[S-],O[C@@H]([C@H](O)[C@@H](O)C[OH2+])[C@H](O)C[S-],OC[C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)C[S-],OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS,OC[C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])C[S-],OC[C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)C[S-]	[O-][C@H](CS)[C@@H](O)[C@H](O)[C@@H](O)CO,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S-],[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CS,[O-][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CS,[O-][C@@H]([C@H](O)[C@H](O)CS)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS	mol38569	OCC(O)C(O)C(O)C(O)CS
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
8.9399995803833	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
7.51000022888184	QSARToolbox	0	-1	Oc1cc(Cl)ccc1Cl	[O-]c1cc(Cl)ccc1Cl	mol2010	Oc1cc(Cl)ccc1Cl
3.49000000953674	QSARToolbox	0	-1	CC(=O)N(C)CC(=O)O	CC(=O)N(C)CC(=O)[O-]	mol13518	CC(=O)N(C)CC(=O)O
3.08999991416931	QSARToolbox	1	0	CC(=O)N(C)CC(O)=[OH+],CC(=[OH+])N(C)CC(=O)O	CC(=O)N(C)CC(=O)O	mol13518	CC(=O)N(C)CC(=O)O
8.82999992370606	QSARToolbox	0	-1	O=C1NC(=O)C2(CCCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCCC2)C(=O)N1	mol31813	O=C1NC(=O)C2(CCCC2)C(=O)N1
1.24000000953674	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
6.23000001907349	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
3.28999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1F	O=C([O-])c1cccc(F)c1F	mol21744	O=C(O)c1cccc(F)c1F
4.34000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccs1	O=C([O-])CCc1cccs1	mol12925	O=C(O)CCc1cccs1
9.80000019073486	QSARToolbox	0	-1	CC=Cc1ccc(O)cc1	CC=Cc1ccc([O-])cc1	mol10861	CC=Cc1ccc(O)cc1
9.81999969482422	QSARToolbox	0	-1	CC=Cc1ccc(O)cc1	CC=Cc1ccc([O-])cc1	mol10861	CC=Cc1ccc(O)cc1
3.54999995231628	QSARToolbox	1	0	C[NH2+]c1cccc(C(=O)O)c1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
5.09999990463257	QSARToolbox	0	-1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	CNc1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
4.44000005722046	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.69000005722046	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.71000003814697	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.17000007629395	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
5.63000011444092	QSARToolbox	0	-1	COc1cccc2cc3cccc(C(=O)O)c3cc12	COc1cccc2cc3cccc(C(=O)[O-])c3cc12	mol23109	COc1cccc2cc3cccc(C(=O)O)c3cc12
2.65000009536743	QSARToolbox	1	0	[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=[OH+]	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	mol38570	NC(CS)C(=O)NC(CS)C(=O)O
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.72000002861023	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.6800000667572	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
2.21000003814697	QSARToolbox	0	-1	C[Si](C)(C)C#CC(=O)O	C[Si](C)(C)C#CC(=O)[O-]	mol13482	C[Si](C)(C)C#CC(=O)O
9.09000015258789	QSARToolbox	0	-1	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol30722	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(Br)s1	O=C([O-])c1ccc(Br)s1	mol9477	O=C(O)c1ccc(Br)s1
8.0	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
5.36999988555908	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
2.73000001907349	QSARToolbox	0	-1	O=C1C=C(O)C(=O)C=C1O	O=C1C=C(O)C(=O)C=C1[O-]	mol5631	O=C1C=C(O)C(=O)C=C1O
5.17999982833862	QSARToolbox	-1	-2	O=C1C=C(O)C(=O)C=C1[O-]	O=C1C=C([O-])C(=O)C=C1[O-]	mol5631	O=C1C=C(O)C(=O)C=C1O
2.75	QSARToolbox	0	-1	Fc1cc(F)c(F)c(S)c1F	Fc1cc(F)c(F)c([S-])c1F	mol14089	Fc1cc(F)c(F)c(S)c1F
3.49000000953674	QSARToolbox	0	-1	CN(C)C(=O)SCC(=O)O	CN(C)C(=O)SCC(=O)[O-]	mol9506	CN(C)C(=O)SCC(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
13.3999996185303	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccc(Cl)cc2)N1	O=C1C[C@H](Sc2ccc(Cl)cc2)[N-]1	mol34114	O=C1CC(Sc2ccc(Cl)cc2)N1
13.3599996566772	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccc(Cl)cc2)N1	O=C1C[C@H](Sc2ccc(Cl)cc2)[N-]1	mol34114	O=C1CC(Sc2ccc(Cl)cc2)N1
2.97000002861023	QSARToolbox	0	-1	O=Cc1csc(C(=O)O)c1	O=Cc1csc(C(=O)[O-])c1	mol34296	O=Cc1csc(C(=O)O)c1
10.8999996185303	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1	mol14347	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1
10.8699998855591	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1	mol14347	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCc1ccoc1	O=C([O-])CCc1ccoc1	mol12934	O=C(O)CCc1ccoc1
6.65000009536743	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(Cl)cc1	C[C@H](C(=O)[O-])c1ccc(Cl)cc1	mol23369	CC(C(=O)O)c1ccc(Cl)cc1
7.8899998664856	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.80000019073486	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
9.07999992370606	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
8.3100004196167	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.84999990463257	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
8.01000022888184	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.65000009536743	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.69999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.86999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.92000007629395	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
3.0699999332428	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
2.97000002861023	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
2.59999990463257	QSARToolbox	1	0	[NH3+]CCCCCP(=O)(O)O	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
7.59999990463257	QSARToolbox	0	-1	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
2.22000002861023	QSARToolbox	1	0	[NH3+][C@H](CCS)C(=O)O	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	mol8548	NC(CCS)C(=O)O
8.69999980926514	QSARToolbox	0	-1	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
2.49000000953674	QSARToolbox	0	-1	CCCN(CC(=O)O)CC(=O)O,CCC[NH+](CC(=O)[O-])CC(=O)O	CCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCN(CC(=O)[O-])CC(=O)O	mol10259	CCCN(CC(=O)O)CC(=O)O
10.3000001907349	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.5	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
8.25	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.32000017166138	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.48999977111816	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.55000019073486	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
9.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
1.29999995231628	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
1.12000000476837	QSARToolbox	0	-1	O=[As](O)(O)C(F)(F)F	O=[As]([O-])(O)C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
7.23000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.28000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.17000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.15999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
11.1099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.32999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
8.64999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
10.1700000762939	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21999979019165	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.25	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
5.03999996185303	QSARToolbox	0	-1	C[NH2+]c1ccc(C(=O)[O-])cc1,CNc1ccc(C(=O)O)cc1	CNc1ccc(C(=O)[O-])cc1	mol5264	CNc1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1	mol19257	CC(C(=O)O)c1cccc(Oc2ccccc2)c1
4.40000009536743	QSARToolbox	0	-1	C[C@@H](CC(=O)O)c1ccccc1	C[C@@H](CC(=O)[O-])c1ccccc1	mol11219	CC(CC(=O)O)c1ccccc1
8.06999969482422	QSARToolbox	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
6.0	QSARToolbox	-1	-2	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
1.3400000333786	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
1.48000001907349	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
2.24000000953674	QSARToolbox	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
2.40000009536743	QSARToolbox	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
3.70000004768372	QSARToolbox	1	0	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	NOCC[C@@H](N)C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
3.5699999332428	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
2.51999998092651	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CS(=O)(=O)c1ccc(Br)cc1	mol10767	O=C(O)CS(=O)(=O)c1ccc(Br)cc1
2.51900005340576	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CS(=O)(=O)c1ccc(Br)cc1	mol10767	O=C(O)CS(=O)(=O)c1ccc(Br)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
0.100000001490116	QSARToolbox	1	0	O=C(O)c1ccc2[nH+]cccc2c1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
5.80999994277954	QSARToolbox	0	-1	O=C(O)CCCP(=O)(c1ccccc1)c1ccccc1	O=C(O)CC[CH-]P(=O)(c1ccccc1)c1ccccc1,O=C([O-])CCCP(=O)(c1ccccc1)c1ccccc1	mol34121	O=C(O)CCCP(=O)(c1ccccc1)c1ccccc1
6.46000003814697	QSARToolbox	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
8.73999977111816	QSARToolbox	0	-1	O=C1CN(c2ccccc2)C(=O)N1	O=C1CN(c2ccccc2)C(=O)[N-]1	mol3007	O=C1CN(c2ccccc2)C(=O)N1
3.89000010490417	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)s1	O=C([O-])Cc1ccc(Cl)s1	mol9871	O=C(O)Cc1ccc(Cl)s1
9.42000007629395	QSARToolbox	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
9.43000030517578	QSARToolbox	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
7.55000019073486	QSARToolbox	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
2.29999995231628	QSARToolbox	0	-1	O=P(O)(O)Cc1ccccc1	O=P([O-])(O)Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
9.0	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1O	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[O-]	mol34303	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1O
2.5	QSARToolbox	0	-1	CC(C)N(CC(=O)O)CC(=O)O,CC(C)[NH+](CC(=O)[O-])CC(=O)O	CC(C)N(CC(=O)[O-])CC(=O)O,CC(C)[NH+](CC(=O)[O-])CC(=O)[O-]	mol34284	CC(C)N(CC(=O)O)CC(=O)O
3.33999991416931	QSARToolbox	1	0	CNCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,CNCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,CNCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,CNCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+]	CNCC(=O)NCC(=O)NCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol34150	CNCC(=O)NCC(=O)NCC(=O)NCC(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
3.1800000667572	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
3.65000009536743	QSARToolbox	0	-1	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)O	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)[O-],C[C-](O[C@@H]1CCCC[C@@H]1C)C(=O)O	mol33007	CC(OC1CCCCC1C)C(=O)O
9.52000045776367	QSARToolbox	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
9.75	QSARToolbox	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
12.3000001907349	QSARToolbox	-1	-2	O=c1[n-]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[n-]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
3.09999990463257	QSARToolbox	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
2.97000002861023	QSARToolbox	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
1.85000002384186	QSARToolbox	2	1	[NH3+]CC[C@@H]([NH3+])C(=O)O	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	mol5344	NCCC(N)C(=O)O
8.23999977111816	QSARToolbox	1	0	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	mol5344	NCCC(N)C(=O)O
10.4399995803833	QSARToolbox	0	-1	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	NCC[C@@H](N)C(=O)[O-]	mol5344	NCCC(N)C(=O)O
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H]2CC[C@@H]1CC2	O=C([O-])[C@H]1[C@H]2CC[C@@H]1CC2	mol13144	O=C(O)C1C2CCC1CC2
4.71999979019165	QSARToolbox	0	-1	C=CCCCC(=O)O	C=CCCCC(=O)[O-]	mol22213	C=CCCCC(=O)O
2.34999990463257	QSARToolbox	2	1	NCC[NH2+]CC(O)=[OH+],[NH3+]CCNCC(O)=[OH+],[NH3+]CC[NH2+]CC(=O)O	[NH3+]CCNCC(=O)O,[NH3+]CC[NH2+]CC(=O)[O-],NCCNCC(O)=[OH+],NCC[NH2+]CC(=O)O	mol33972	NCCNCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol32980	O=C(O)C1CC(C(=O)O)C1
4.03000020980835	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol32980	O=C(O)C1CC(C(=O)O)C1
5.28000020980835	QSARToolbox	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol32980	O=C(O)C1CC(C(=O)O)C1
7.17000007629395	QSARToolbox	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.09999990463257	QSARToolbox	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P(O)(O)CCCNc1ccccc1,O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.92000007629395	QSARToolbox	1	0	CNCC(=[OH+])N(C)CC(=O)O,CNCC(=O)N(C)CC(O)=[OH+],C[NH2+]CC(=O)N(C)CC(=O)O	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
2.55999994277954	QSARToolbox	1	0	CNCC(=[OH+])N(C)CC(=O)O,CNCC(=O)N(C)CC(O)=[OH+],C[NH2+]CC(=O)N(C)CC(=O)O	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
9.10000038146973	QSARToolbox	0	-1	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	CNCC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
8.0600004196167	QSARToolbox	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.60000038146973	QSARToolbox	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
3.29999995231628	QSARToolbox	0	-1	CN(CC(=O)[O-])C(=O)c1cccc[nH+]1,CN(CC(=O)O)C(=O)c1ccccn1	CN(CC(=O)[O-])C(=O)c1ccccn1	mol34171	CN(CC(=O)O)C(=O)c1ccccn1
9.69999980926514	QSARToolbox	-1	-2	CC(=O)OCC(=N[O-])C(C)=NO,CC(=O)OCC(=NO)C(C)=N[O-]	CC(=O)OCC(=N[O-])C(C)=N[O-]	mol12871	CC(=O)OCC(=NO)C(C)=NO
2.23000001907349	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)O,N[C@@H](Cc1ccccc1Cl)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	mol33067	NC(Cc1ccccc1Cl)C(=O)O
8.9399995803833	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	N[C@@H](Cc1ccccc1Cl)C(=O)[O-]	mol33067	NC(Cc1ccccc1Cl)C(=O)O
7.09999990463257	QSARToolbox	0	-1	O=COO	O=CO[O-]	mol710	O=COO
7.0	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.92000007629395	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.90000009536743	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.32999992370606	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
3.04999995231628	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.0699999332428	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.76000022888184	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.11999988555908	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.5	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.70000004768372	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
5.78000020980835	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
2.5	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.86999988555908	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
9.22000026702881	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
9.02999973297119	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
1.9099999666214	QSARToolbox	0	-1	O=C(O)C(=O)Nc1cccc(Cl)c1	O=C([O-])C(=O)Nc1cccc(Cl)c1	mol23433	O=C(O)C(=O)Nc1cccc(Cl)c1
4.36999988555908	QSARToolbox	0	-1	O=C1C=C(O)[C@H](O)O1	O=C1C=C(O)[C@H]([O-])O1,O=C1C=C([O-])[C@H](O)O1	mol34370	O=C1C=C(O)C(O)O1
1.04999995231628	QSARToolbox	0	-1	CC(C)OP(=O)(O)OC(C)C	CC(C)OP(=O)([O-])OC(C)C	mol33834	CC(C)OP(=O)(O)OC(C)C
6.32999992370606	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.17999982833862	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.07999992370606	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
7.42999982833862	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CC1	O=C([O-])C1(C(=O)[O-])CC1	mol13548	O=C(O)C1(C(=O)O)CC1
1.82000005245209	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
1.85000002384186	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
5.42999982833862	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CC1	O=C([O-])C1(C(=O)[O-])CC1	mol13548	O=C(O)C1(C(=O)O)CC1
10.3999996185303	QSARToolbox	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
7.40000009536743	QSARToolbox	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.40999984741211	QSARToolbox	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
3.4300000667572	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
3.21000003814697	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
7.90000009536743	QSARToolbox	0	-1	O=S(=[OH+])(CC[S-])CCS,[OH+]=S(=[OH+])(CC[S-])CC[S-],O=S(=O)(CCS)CCS	O=S(=[OH+])(CC[S-])CC[S-],O=S(=O)(CC[S-])CCS	mol34186	O=S(=O)(CCS)CCS
4.55000019073486	QSARToolbox	0	-1	O=C(O)CCc1ccc(F)cc1	O=C([O-])CCc1ccc(F)cc1	mol23310	O=C(O)CCc1ccc(F)cc1
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1I	O=C([O-])c1cccc(C(=O)O)c1I	mol34269	O=C(O)c1cccc(C(=O)O)c1I
10.1000003814697	QSARToolbox	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
6.80000019073486	QSARToolbox	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
10.6999998092651	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)N(C)C)cc1	Cc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34253	Cc1ccc(NS(=O)(=O)N(C)C)cc1
10.7299995422363	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)N(C)C)cc1	Cc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34253	Cc1ccc(NS(=O)(=O)N(C)C)cc1
8.07999992370606	QSARToolbox	0	-1	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
12.6000003814697	QSARToolbox	2	1	C=CCC1([C@H](C)CCC)C(=O)NC(=[OH+])NC1=[OH+],C=CCC1([C@H](C)CCC)C(=[OH+])NC(=O)NC1=[OH+]	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=[OH+],C=CCC1([C@H](C)CCC)C(=O)NC(=[OH+])NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
6.73999977111816	QSARToolbox	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.84000015258789	QSARToolbox	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
5.09000015258789	QSARToolbox	0	-1	NC(=O)NS(=O)(=O)Cc1ccccc1	NC(=O)[N-]S(=O)(=O)Cc1ccccc1	mol21813	NC(=O)NS(=O)(=O)Cc1ccccc1
7.96000003814697	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.8899998664856	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.1300001144409	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.59000015258789	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.4200000762939	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1cc(F)cs1	O=C([O-])c1cc(F)cs1	mol34350	O=C(O)c1cc(F)cs1
9.47999954223633	QSARToolbox	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
2.38000011444092	QSARToolbox	1	0	[NH3+]c1[nH+]nnn1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)O,Nc1[nH+]n[nH+]n1CC(=O)[O-],Nc1[nH+]nnn1CC(=O)O,[NH3+]c1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)O,[NH3+]c1n[nH+]nn1CC(=O)[O-],Nc1[nH+][nH+]nn1CC(=O)[O-],[NH3+]c1nn[nH+]n1CC(=O)[O-],Nc1n[nH+][nH+]n1CC(=O)[O-]	Nc1[nH+]nnn1CC(=O)[O-],Nc1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)[O-],[NH3+]c1nnnn1CC(=O)[O-]	mol13089	Nc1nnnn1CC(=O)O
3.5	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2130	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.74000000953674	QSARToolbox	0	-1	CCOC(=O)CC(=O)C(=O)O	CCOC(=O)CC(=O)C(=O)[O-]	mol22345	CCOC(=O)CC(=O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.15000009536743	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.73999977111816	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
3.80999994277954	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.19000005722046	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
3.83999991416931	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.35000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.64000034332275	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.01000022888184	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.48999977111816	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.47999954223633	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.52999973297119	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.1100001335144	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.75	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.03000020980835	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
1.29999995231628	QSARToolbox	1	0	O=S(=O)(O)c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.25	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.92000007629395	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.77600002288818	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.09999990463257	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.22999954223633	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
7.76999998092651	QSARToolbox	-1	-2	COc1ccccc1P(=O)([O-])O	COc1ccccc1P(=O)([O-])[O-]	mol28947	COc1ccccc1P(=O)(O)O
2.16000008583069	QSARToolbox	0	-1	COc1ccccc1P(=O)(O)O	COc1ccccc1P(=O)([O-])O	mol28947	COc1ccccc1P(=O)(O)O
2.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.5	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.92000007629395	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.3299999237061	QSARToolbox	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.7399997711182	QSARToolbox	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
14.0	QSARToolbox	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.99000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.65000009536743	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.66000008583069	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
8.13000011444092	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1S(C)(=O)=O	Cc1cc([O-])cc(C)c1S(C)(=O)=O	mol11065	Cc1cc(O)cc(C)c1S(C)(=O)=O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@@H]([NH3+])C(=O)O,NC(=[OH+])C[C@@H](N)C(O)=[OH+],NC(=O)C[C@@H]([NH3+])C(O)=[OH+]	NC(=O)C[C@@H]([NH3+])C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
2.09999990463257	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
8.81999969482422	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.72999954223633	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.22999954223633	QSARToolbox	0	-1	CCCCCCCCC(=O)OO	CCCCCCCCC(=O)O[O-]	mol12866	CCCCCCCCC(=O)OO
9.60999965667725	QSARToolbox	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
10.1700000762939	QSARToolbox	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.30000019073486	QSARToolbox	0	-1	CCOP(=O)(NC(=O)OC(C)(C)C)OCC	CCOP(=O)([N-]C(=O)OC(C)(C)C)OCC	mol34136	CCOP(=O)(NC(=O)OC(C)(C)C)OCC
13.3999996185303	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)c1ccccc1	CCCCP(=O)(CCCC)[C@@](C)([O-])c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@](C)(O)c1ccccc1	mol34334	CCCCP(=O)(CCCC)C(C)(O)c1ccccc1
13.3699998855591	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)c1ccccc1	CCCCP(=O)(CCCC)[C@@](C)([O-])c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@](C)(O)c1ccccc1	mol34334	CCCCP(=O)(CCCC)C(C)(O)c1ccccc1
4.63000011444092	QSARToolbox	0	-1	NC(=O)CCCCC(=O)O	NC(=O)CCCCC(=O)[O-]	mol22300	NC(=O)CCCCC(=O)O
1.57000005245209	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.26999998092651	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.19000005722046	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.96000003814697	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
7.5	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.19999980926514	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.17999982833862	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.28000020980835	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.05999994277954	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.15000009536743	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
3.09999990463257	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.4300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.54999995231628	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
5.01000022888184	QSARToolbox	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
5.0	QSARToolbox	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
4.46999979019165	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
1.10000002384186	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
3.90000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
7.78999996185303	QSARToolbox	0	-1	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11747	CCCCCCC1(CC)C(=O)NC(=O)NC1=O
4.63000011444092	QSARToolbox	0	-1	CCCCOC(=O)C=CC(=O)O	CCCCOC(=O)C=CC(=O)[O-]	mol38571	CCCCOC(=O)C=CC(=O)O
7.09999990463257	QSARToolbox	0	-1	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1O	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1[O-]	mol34221	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1O
5.25	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.28999996185303	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
4.69999980926514	QSARToolbox	0	-1	CC(C)C=CC(=O)O	CC(C)C=CC(=O)[O-]	mol32406	CC(C)C=CC(=O)O
1.87999999523163	QSARToolbox	1	0	CC[C@H](NC(C(=O)O)C(=O)O)C(O)=[OH+],CC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O,CC[C@H](NC(C(=O)O)C(O)=[OH+])C(=O)O	CC[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,CC[C@H](NC(C(=O)O)C(=O)O)C(=O)O,CC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-]	mol34128	CCC(NC(C(=O)O)C(=O)O)C(=O)O
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)[O-]	mol32299	CC12CCC(C(C(=O)O)C1=O)C2(C)C
1.78999996185303	QSARToolbox	0	-1	COc1ccc(C(=O)C(=O)O)cc1OC	COc1ccc(C(=O)C(=O)[O-])cc1OC	mol23470	COc1ccc(C(=O)C(=O)O)cc1OC
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@@H](NC(=[OH+])CN)C(=O)O,CC(C)C[C@@H](NC(=O)CN)C(O)=[OH+],CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
3.09999990463257	QSARToolbox	1	0	CC(C)C[C@@H](NC(=[OH+])CN)C(=O)O,CC(C)C[C@@H](NC(=O)CN)C(O)=[OH+],CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
8.13000011444092	QSARToolbox	0	-1	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)C[C@@H](NC(=O)CN)C(=O)[O-],CC(C)C[C@@H]([N-]C(=O)CN)C(=O)O	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
2.42000007629395	QSARToolbox	0	-1	Cc1cccc(NC(=O)C(=O)O)c1	Cc1cccc(NC(=O)C(=O)[O-])c1	mol23337	Cc1cccc(NC(=O)C(=O)O)c1
4.21999979019165	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
3.29999995231628	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C1	mol38572	CC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
3.60999989509583	QSARToolbox	0	-1	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1O	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1[O-]	mol34314	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1O
2.49000000953674	QSARToolbox	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
2.45000004768372	QSARToolbox	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
8.18000030517578	QSARToolbox	-1	-2	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	CC[CH-]P(=O)([O-])O,CCCP(=O)([O-])[O-]	mol28889	CCCP(=O)(O)O
3.79999995231628	QSARToolbox	0	-1	C[P@@H](=O)O	C[P@@H](=O)[O-]	mol2555	C[P@@H](=O)O
10.6000003814697	QSARToolbox	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
2.01999998092651	QSARToolbox	1	0	O=C(O)C[NH2+]C(CO)(CO)CO	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.98000001907349	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.8600001335144	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.92000007629395	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.80000019073486	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.92999982833862	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
8.05000019073486	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCCl	O=C([O-])CCCCl	mol1752	O=C(O)CCCCl
10.5	QSARToolbox	0	-1	Cc1cccnc1C=NO,Cc1ccc[nH+]c1C=N[O-]	Cc1cccnc1C=N[O-]	mol32557	Cc1cccnc1C=NO
2.35999989509583	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.14000010490417	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.03999996185303	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.5	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.47000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.21000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.00999999046326	QSARToolbox	0	-1	CC(=O)Nc1cccc(C)c1C(=O)O	CC(=O)Nc1cccc(C)c1C(=O)[O-]	mol11360	CC(=O)Nc1cccc(C)c1C(=O)O
3.09999990463257	QSARToolbox	1	0	Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@@H](C(O)=[OH+])C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1O	Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1[O-]	mol38573	Cc1ncc(CO)c(CNC(C(=O)O)C(C)C)c1O
2.50999999046326	QSARToolbox	0	-1	O=P1(O)CCCC1	O=P1([O-])CCCC1	mol16006	O=P1(O)CCCC1
1.45000004768372	QSARToolbox	0	-1	O=C(O)C=C(Br)C(=O)O	O=C(O)C=C(Br)C(=O)[O-],O=C([O-])C=C(Br)C(=O)O	mol38574	O=C(O)C=C(Br)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)C=C(Br)C(=O)O	O=C(O)C=C(Br)C(=O)[O-],O=C([O-])C=C(Br)C(=O)O	mol38574	O=C(O)C=C(Br)C(=O)O
6.84999990463257	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.23000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
5.07000017166138	QSARToolbox	0	-1	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],O=C([O-])CC[NH+](CCC(=O)O)[N+](=O)[O-]	O=C([O-])CC[NH+](CCC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC(=O)O)[N+](=O)[O-]	mol9796	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]
1.69000005722046	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F	O=C([O-])c1c(F)c(F)c(Cl)c(F)c1F	mol10274	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F
3.0	QSARToolbox	2	1	C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(=O)O	mol38575	CC(NC(=O)C(N)CCCCN)C(=O)O
3.22000002861023	QSARToolbox	2	1	C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(=O)O	mol38575	CC(NC(=O)C(N)CCCCN)C(=O)O
8.80000019073486	QSARToolbox	0	-1	O=C(CNC(=O)c1ccccc1)NO	O=C(CNC(=O)c1ccccc1)N[O-]	mol679	O=C(CNC(=O)c1ccccc1)NO
6.25	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(Cl)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(Cl)c21	mol34365	O=C(O)c1cccc2c1C1CCC2c2cccc(Cl)c21
1.94000005722046	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
1.92999994754791	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
3.25	QSARToolbox	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	O=C(O)[C-]1O[C@H]1C(=O)[O-],O=C([O-])[C-]1O[C@H]1C(=O)O,O=C([O-])[C@@H]1O[C@H]1C(=O)[O-],O=C(O)[c-]1o[c-]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
1.66999995708466	QSARToolbox	0	-1	CCC#CC#CC#CC(=O)O	CCC#CC#CC#CC(=O)[O-]	mol14043	CCC#CC#CC#CC(=O)O
9.38000011444092	QSARToolbox	0	-1	CCC(=NO)C(C)=O	CCC(=N[O-])C(C)=O	mol9428	CCC(=NO)C(C)=O
7.73000001907349	QSARToolbox	0	-1	CCc1cc([N+](=O)[O-])cc(CC)c1O	CCc1cc([N+](=O)[O-])cc(CC)c1[O-]	mol11393	CCc1cc([N+](=O)[O-])cc(CC)c1O
11.3999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@H](O)C(Cl)(Cl)Cl)c1	O=[N+]([O-])c1cccc([C@H]([O-])C(Cl)(Cl)Cl)c1	mol34426	O=[N+]([O-])c1cccc(C(O)C(Cl)(Cl)Cl)c1
3.63000011444092	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.50999999046326	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.46000003814697	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.46000003814697	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.21000003814697	QSARToolbox	0	-1	COc1ccc(OCC(=O)O)cc1	COc1ccc(OCC(=O)[O-])cc1	mol21760	COc1ccc(OCC(=O)O)cc1
2.13000011444092	QSARToolbox	0	-1	N[C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+][C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)O,[NH3+][C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)[O-]	[NH3+][C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)[O-],N[C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)O,N[C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)[O-]	mol34158	NC(COP(=O)(O)Oc1ccccc1)C(=O)O
1.9099999666214	QSARToolbox	0	-1	O=P(O)(O)CO	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	mol28887	O=P(O)(O)CO
7.15000009536743	QSARToolbox	-1	-2	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	O=P([O-])(O)[CH-]O,O=P([O-])(O)C[O-],O=P(O)(O)[CH-][O-],O=P([O-])([O-])CO	mol28887	O=P(O)(O)CO
11.1000003814697	QSARToolbox	-1	-2	[NH-]S(=O)(=O)Nc1ccccc1,NS(=O)(=O)[N-]c1ccccc1	[NH-]S(=O)(=O)[N-]c1ccccc1	mol28320	NS(=O)(=O)Nc1ccccc1
7.28999996185303	QSARToolbox	-1	-2	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	Nc1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
4.09999990463257	QSARToolbox	0	-1	[NH3+]c1ccccc1P(=O)([O-])O,Nc1ccccc1P(=O)(O)O	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.73000001907349	QSARToolbox	0	-1	CC1(c2ccccc2)C(=O)NC(=O)NC1=O	CC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol31807	CC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.73999977111816	QSARToolbox	0	-1	C[S@+](O)CC(=O)C=N[O-],C[S@+](O)[CH-]C(=O)C=NO,C[S@+]([O-])CC(=O)C=NO	C[S@+]([O-])[CH-]C(=O)C=NO,C[S@+](O)[CH-]C(=O)C=N[O-],C[S@+]([O-])CC(=O)C=N[O-]	mol34887	C[S+]([O-])CC(=O)C=NO
9.35999965667725	QSARToolbox	0	-1	C[S@+](O)CC(=O)C=N[O-],C[S@+](O)[CH-]C(=O)C=NO,C[S@+]([O-])CC(=O)C=NO	C[S@+]([O-])[CH-]C(=O)C=NO,C[S@+](O)[CH-]C(=O)C=N[O-],C[S@+]([O-])CC(=O)C=N[O-]	mol34887	C[S+]([O-])CC(=O)C=NO
3.44000005722046	QSARToolbox	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
3.14000010490417	QSARToolbox	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
8.89000034332275	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](c2ccccc2)N1	O=C1[N-]C(=O)[C@@H](c2ccccc2)N1,O=c1[nH]c(=O)[c-](-c2ccccc2)[nH]1,O=C1[N-][C@H](c2ccccc2)C(=O)N1	mol38576	O=C1NC(=O)C(c2ccccc2)N1
11.6999998092651	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(OC)cc1	C[N-]S(=O)(=O)c1ccc(OC)cc1	mol28375	CNS(=O)(=O)c1ccc(OC)cc1
5.42000007629395	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.32000017166138	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.40999984741211	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.3600001335144	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.30999994277954	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
5.5	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
9.5	QSARToolbox	0	-1	O=C(Cc1c[nH]c2ccccc12)NO	O=C(Cc1c[n-]c2ccccc12)NO,O=C(Cc1c[nH]c2ccccc12)N[O-]	mol11349	O=C(Cc1c[nH]c2ccccc12)NO
2.17000007629395	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
2.02999997138977	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
1.82000005245209	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
2.42000007629395	QSARToolbox	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.53999996185303	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
4.73999977111816	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.38000011444092	QSARToolbox	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.76000022888184	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.11999988555908	QSARToolbox	1	0	N[C@H](Cc1ccccc1F)C(O)=[OH+],[NH3+][C@H](Cc1ccccc1F)C(=O)O	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	mol33064	NC(Cc1ccccc1F)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	N[C@H](Cc1ccccc1F)C(=O)[O-]	mol33064	NC(Cc1ccccc1F)C(=O)O
3.72000002861023	QSARToolbox	-1	-2	O=C([O-])c1ccccc1S(=O)(=O)O,O=C(O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])c1ccccc1S(=O)(=O)[O-]	mol22868	O=C(O)c1ccccc1S(=O)(=O)O
9.8100004196167	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.01999998092651	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.81999969482422	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.63000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.0	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
4.88000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.13000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
4.90999984741211	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.09000015258789	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.89000034332275	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.07000017166138	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.65999984741211	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.88000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.90000009536743	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
10.0	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
6.5	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.17000007629395	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.03000020980835	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.8129997253418	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
1.37000000476837	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
1.37999999523163	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.96999979019165	QSARToolbox	1	0	[NH3+]O	NO	mol24707	NO
5.96000003814697	QSARToolbox	1	0	[NH3+]O	NO	mol24707	NO
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
5.65000009536743	QSARToolbox	0	-1	CCC[Si](C)(CCC)CC(=O)O	CCC[Si](C)(CCC)CC(=O)[O-]	mol12864	CCC[Si](C)(CCC)CC(=O)O
3.19000005722046	QSARToolbox	0	-1	CSC(=S)NCC(=O)O	CSC(=S)NCC(=O)[O-]	mol9286	CSC(=S)NCC(=O)O
8.6899995803833	QSARToolbox	-1	-2	CCSC([O-])(O)C(F)(F)F	CCSC([O-])([O-])C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
2.22000002861023	QSARToolbox	0	-1	CCCOC(=S)S	CCCOC(=S)[S-]	mol9224	CCCOC(=S)S
1.94000005722046	QSARToolbox	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
8.64999961853027	QSARToolbox	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
-0.779999971389771	QSARToolbox	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2ncc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,[O-]c1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12
11.8000001907349	QSARToolbox	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
3.14000010490417	QSARToolbox	0	-1	COc1cccc(OCC(=O)O)c1	COc1cccc(OCC(=O)[O-])c1	mol21768	COc1cccc(OCC(=O)O)c1
2.5699999332428	QSARToolbox	0	-1	Cc1cccc(S(=O)(=O)CC(=O)O)c1	Cc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11032	Cc1cccc(S(=O)(=O)CC(=O)O)c1
2.56699991226196	QSARToolbox	0	-1	Cc1cccc(S(=O)(=O)CC(=O)O)c1	Cc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11032	Cc1cccc(S(=O)(=O)CC(=O)O)c1
4.61999988555908	QSARToolbox	0	-1	CCP(=O)(CC)CCCCC(=O)O	CCP(=O)(CC)CCCCC(=O)[O-],CCP(=O)([CH-]CCCC(=O)O)CC,C[CH-]P(=O)(CC)CCCCC(=O)O	mol34431	CCP(=O)(CC)CCCCC(=O)O
3.64000010490417	QSARToolbox	0	-1	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9176	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
7.59999990463257	QSARToolbox	0	-1	Cc1n[nH]c(=O)[nH]c1=O	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
5.80000019073486	QSARToolbox	0	-1	O=C1NC(=O)N(Cc2ccccc2)C1=O	O=C1[N-]C(=O)N(Cc2ccccc2)C1=O	mol38577	O=C1NC(=O)N(Cc2ccccc2)C1=O
4.09000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.1100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
6.94999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
5.92000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
1.83000004291534	QSARToolbox	0	-1	O=CC(Cl)=C(Cl)C(=O)O	O=CC(Cl)=C(Cl)C(=O)[O-]	mol38578	O=CC(Cl)=C(Cl)C(=O)O
11.8000001907349	QSARToolbox	0	-1	CCOO	CCO[O-]	mol8934	CCOO
2.39000010490417	QSARToolbox	0	-1	CC[C@H](O[N+](=O)[O-])C(=O)O	CC[C@H](O[N+](=O)[O-])C(=O)[O-]	mol9218	CCC(O[N+](=O)[O-])C(=O)O
8.1899995803833	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.15999984741211	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
2.4300000667572	QSARToolbox	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
2.75	QSARToolbox	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
5.69999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.84999990463257	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.85999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.08999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.67000007629395	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.50999999046326	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71999979019165	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.48000001907349	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69000005722046	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.67999982833862	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.35999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.83999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.71000003814697	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.19999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
4.13000011444092	QSARToolbox	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.92000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.88000011444092	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
12.1000003814697	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
12.1199998855591	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
12.1700000762939	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
7.30000019073486	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.21000003814697	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.7700004577637	QSARToolbox	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.34999990463257	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.34000015258789	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.40999984741211	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
8.47999954223633	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.23000001907349	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.6000003814697	QSARToolbox	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.44999980926514	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.48000001907349	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.44000005722046	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
5.48999977111816	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
7.5	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
6.0	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
4.34999990463257	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol32552	O=C(O)C1CCC(C(=O)O)[Se]1
8.5	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.88000011444092	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.89999961853027	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
4.84000015258789	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
7.30000019073486	QSARToolbox	0	-1	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	CC(=O)N=c1sc(S([NH-])(=O)=O)nn1C	mol32397	CC(=O)N=c1sc(S(N)(=O)=O)nn1C
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.5	QSARToolbox	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
11.1999998092651	QSARToolbox	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.16199994087219	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
3.96000003814697	QSARToolbox	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
4.21999979019165	QSARToolbox	0	-1	O=C(O)CCC(=O)CCC(=O)O	O=C([O-])CCC(=O)CCC(=O)O,O=C(O)C[CH-]C(=O)CCC(=O)O	mol33799	O=C(O)CCC(=O)CCC(=O)O
8.60000038146973	QSARToolbox	0	-1	O=C1NC(=O)C(=Cc2ccccc2)N1	O=C1[N-]C(=O)C(=Cc2ccccc2)N1,O=C1[N-]C(=Cc2ccccc2)C(=O)N1	mol13385	O=C1NC(=O)C(=Cc2ccccc2)N1
4.30999994277954	QSARToolbox	0	-1	COCC1=C(C(=O)O)CC1	COCC1=C(C(=O)[O-])CC1	mol12937	COCC1=C(C(=O)O)CC1
4.67000007629395	QSARToolbox	0	-1	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1O	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1[O-],Cc1cc([C@H](CC(=O)[O-])c2ccccc2)ccc1O	mol15454	Cc1cc(C(CC(=O)O)c2ccccc2)ccc1O
3.52999997138977	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
5.42000007629395	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.32999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
11.5	QSARToolbox	0	-1	O[C@H](c1cccc(Br)c1)C(F)(F)F	[O-][C@H](c1cccc(Br)c1)C(F)(F)F	mol10734	OC(c1cccc(Br)c1)C(F)(F)F
3.25999999046326	QSARToolbox	0	-1	CC(C)CCP(=O)(O)CCC(C)C	CC(C)CCP(=O)([O-])CCC(C)C	mol13687	CC(C)CCP(=O)(O)CCC(C)C
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1ccccc1Br	O=C([O-])CCc1ccccc1Br	mol10981	O=C(O)CCc1ccccc1Br
7.55000019073486	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
7.63000011444092	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
7.71999979019165	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
10.6999998092651	QSARToolbox	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
10.6899995803833	QSARToolbox	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
3.90000009536743	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.07999992370606	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.09000015258789	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.13000011444092	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
3.76999998092651	QSARToolbox	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
3.57999992370605	QSARToolbox	0	-1	CCCCOP(=O)(CC(=O)O)OCCCC	CCCCOP(=O)(CC(=O)[O-])OCCCC	mol11434	CCCCOP(=O)(CC(=O)O)OCCCC
3.25	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1nc(-c2cccc(Cl)c2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nnc(-c2cccc(Cl)c2)n1	mol26008	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1
7.59999990463257	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1Br	Cc1[n-]c(=O)[nH]c(=O)c1Br,Cc1[nH]c(=O)[n-]c(=O)c1Br	mol34016	Cc1[nH]c(=O)[nH]c(=O)c1Br
2.91000008583069	QSARToolbox	0	-1	C=C(CC)C(CCCC)(C(=O)O)C(=O)O	C=C(CC)C(CCCC)(C(=O)[O-])C(=O)O	mol34162	C=C(CC)C(CCCC)(C(=O)O)C(=O)O
3.75	QSARToolbox	0	-1	NC(=O)c1ccccc1C(=O)O	NC(=O)c1ccccc1C(=O)[O-]	mol12695	NC(=O)c1ccccc1C(=O)O
2.14000010490417	QSARToolbox	1	0	Cc1nc(N)c(C(=O)O)c[nH+]1,Cc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Cc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c([NH3+])n1,Cc1ncc(C(=O)O)c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])[nH+]1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c(N)n1,Cc1ncc(C(=O)[O-])c([NH3+])n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
8.0	QSARToolbox	0	-1	O=c1[nH]cc(Cl)c(=O)[nH]1	O=c1[n-]cc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)c[nH]1	mol9261	O=c1[nH]cc(Cl)c(=O)[nH]1
3.65000009536743	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.74000000953674	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.79999995231628	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.75	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.73799991607666	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.46000003814697	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.71000003814697	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.61999988555908	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
2.83999991416931	QSARToolbox	1	0	NCC(=[OH+])Nc1ccccc1C(=O)O,[NH3+]CC(=O)Nc1ccccc1C(=O)O,NCC(=O)Nc1ccccc1C(O)=[OH+]	[NH3+]CC(=O)Nc1ccccc1C(=O)[O-],NCC(=O)Nc1ccccc1C(=O)O	mol34147	NCC(=O)Nc1ccccc1C(=O)O
1.67999994754791	QSARToolbox	0	-1	O=C(O)CC(Cl)(Cl)C(=O)O	O=C([O-])CC(Cl)(Cl)C(=O)O,O=C(O)CC(Cl)(Cl)C(=O)[O-]	mol38579	O=C(O)CC(Cl)(Cl)C(=O)O
2.34999990463257	QSARToolbox	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
1.19000005722046	QSARToolbox	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.1899995803833	QSARToolbox	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
6.69999980926514	QSARToolbox	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
6.84000015258789	QSARToolbox	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
10.3000001907349	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
10.25	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
8.67000007629395	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
6.32999992370606	QSARToolbox	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
5.92000007629395	QSARToolbox	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.17000007629395	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.88000011444092	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.32999992370606	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.60000038146973	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.73999977111816	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
7.6100001335144	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.65999984741211	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
8.28999996185303	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.59999990463257	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.61999988555908	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
11.1999998092651	QSARToolbox	0	-1	O=C1C[C@@H](c2ccccc2)NC(=O)N1	O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1,O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1	mol13387	O=C1CC(c2ccccc2)NC(=O)N1
11.2200002670288	QSARToolbox	0	-1	O=C1C[C@@H](c2ccccc2)NC(=O)N1	O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1,O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1	mol13387	O=C1CC(c2ccccc2)NC(=O)N1
3.98000001907349	QSARToolbox	0	-1	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9422	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
2.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.19999980926514	QSARToolbox	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.83999991416931	QSARToolbox	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.5	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)C(F)(F)F	mol14875	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
2.70000004768372	QSARToolbox	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.59999990463257	QSARToolbox	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.97000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.1800000667572	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccccc1	O=C([O-])C(=O)Nc1ccccc1	mol23292	O=C(O)C(=O)Nc1ccccc1
3.44000005722046	QSARToolbox	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
3.54999995231628	QSARToolbox	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
3.23000001907349	QSARToolbox	0	-1	COc1ccccc1OCC(=O)O	COc1ccccc1OCC(=O)[O-]	mol21765	COc1ccccc1OCC(=O)O
8.30000019073486	QSARToolbox	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
8.5	QSARToolbox	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
4.19999980926514	QSARToolbox	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
5.92000007629395	QSARToolbox	0	-1	CC(C)[C@@H]1C(=O)NC(=O)N(C(C)C)C1=O	CC(C)[c-]1c(=O)[nH]c(=O)n(C(C)C)c1=O,CC(C)[C@@H]1C(=O)[N-]C(=O)N(C(C)C)C1=O	mol34290	CC(C)C1C(=O)NC(=O)N(C(C)C)C1=O
7.65000009536743	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=S)N(C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=S)N(C)C1=O	mol14925	CCC1(c2ccccc2)C(=O)NC(=S)N(C)C1=O
4.11999988555908	QSARToolbox	0	-1	O=NN(O)c1ccccc1	O=NN([O-])c1ccccc1	mol33777	O=NN(O)c1ccccc1
4.15999984741211	QSARToolbox	0	-1	O=NN(O)c1ccccc1	O=NN([O-])c1ccccc1	mol33777	O=NN(O)c1ccccc1
1.89999997615814	QSARToolbox	1	0	N[C@H](C[SeH])C(O)=[OH+],[NH3+][C@H](C[SeH])C(=O)O,[NH3+][C@H](C[Se-])C(O)=[OH+]	N[C@H](C[Se-])C(O)=[OH+],N[C@H](C[SeH])C(=O)O,[NH3+][C@H](C[SeH])C(=O)[O-],[NH3+][C@H](C[Se-])C(=O)O	mol38580	NC(C[SeH])C(=O)O
9.55000019073486	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.39999961853027	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.43000030517578	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
6.07999992370606	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)CC2	O=C([O-])[C@]12CC[C@](Br)(CC1)CC2	mol11083	O=C(O)C12CCC(Br)(CC1)CC2
10.4799995422363	QSARToolbox	0	-1	O[C@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-][C@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol31294	OC(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
3.89000010490417	QSARToolbox	0	-1	COC(=O)c1cccc(C(=O)O)c1	COC(=O)c1cccc(C(=O)[O-])c1	mol22747	COC(=O)c1cccc(C(=O)O)c1
3.38000011444092	QSARToolbox	0	-1	C[C@H](SCC(=O)O)C(=O)O	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	mol9417	CC(SCC(=O)O)C(=O)O
4.53999996185303	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
4.44999980926514	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
3.0	QSARToolbox	1	0	O=S(=O)([O-])CC[NH+]1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CCN(CC[OH2+])CC1,O=S(=O)(O)CC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.51000022888184	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.40999984741211	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.5	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.44999980926514	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.57000017166138	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.51999998092651	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
4.23999977111816	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@@H](O)c1cccc(F)c1,O=C(O)[C-](O)c1cccc(F)c1,O=C(O)[C@@H]([O-])c1cccc(F)c1	mol33060	O=C(O)C(O)c1cccc(F)c1
3.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@@H](O)c1cccc(F)c1,O=C(O)[C-](O)c1cccc(F)c1,O=C(O)[C@@H]([O-])c1cccc(F)c1	mol33060	O=C(O)C(O)c1cccc(F)c1
8.48999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(O)cccc2c1	O=[N+]([O-])c1ccc2c([O-])cccc2c1	mol13451	O=[N+]([O-])c1ccc2c(O)cccc2c1
10.1999998092651	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.1700000762939	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.6300001144409	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.8299999237061	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
2.25999999046326	QSARToolbox	0	-1	O=C(O)CO[N+](=O)[O-]	O=C([O-])CO[N+](=O)[O-]	mol8940	O=C(O)CO[N+](=O)[O-]
9.11999988555908	QSARToolbox	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.15999984741211	QSARToolbox	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
4.57999992370606	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
4.8600001335144	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	COc1cc(C=CC(=O)[O-])ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
2.92000007629395	QSARToolbox	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
8.51000022888184	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
10.0799999237061	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
9.10000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.77999973297119	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.39000034332275	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.57999992370606	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.63000011444092	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
5.09999990463257	QSARToolbox	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.53000020980835	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
8.02000045776367	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
4.53999996185303	QSARToolbox	0	-1	NC(=O)CCC(=O)O	NC(=O)CCC(=O)[O-]	mol22216	NC(=O)CCC(=O)O
9.38000011444092	QSARToolbox	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
6.90000009536743	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.65000009536743	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.92000007629395	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
4.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
3.20000004768372	QSARToolbox	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.1800000667572	QSARToolbox	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.09999990463257	QSARToolbox	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
7.90000009536743	QSARToolbox	0	-1	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O	CCC1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11984	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O
10.3000001907349	QSARToolbox	0	-1	CS	C[S-]	mol689	CS
10.3299999237061	QSARToolbox	0	-1	CS	C[S-]	mol689	CS
4.76000022888184	QSARToolbox	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.65999984741211	QSARToolbox	0	-1	Cc1ccc(N[N+](=O)[O-])cc1	Cc1ccc([N-][N+](=O)[O-])cc1	mol14162	Cc1ccc(N[N+](=O)[O-])cc1
11.3999996185303	QSARToolbox	0	-1	O=C(NCC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCCO,O=C(NCCO)C(=S)NCCO,O=C(NCCO)C(=[SH+])NCC[O-]	O=C([N-]CC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCC[O-],O=C(NCCO)C(=S)[N-]CCO,O=C(NCC[O-])C(=S)NCCO,O=C(NCC[O-])C(=[SH+])NCC[O-],O=C(NCCO)C(=S)NCC[O-],O=C([N-]CCO)C(=S)NCCO	mol34340	O=C(NCCO)C(=S)NCCO
11.3800001144409	QSARToolbox	0	-1	O=C(NCC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCCO,O=C(NCCO)C(=S)NCCO,O=C(NCCO)C(=[SH+])NCC[O-]	O=C([N-]CC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCC[O-],O=C(NCCO)C(=S)[N-]CCO,O=C(NCC[O-])C(=S)NCCO,O=C(NCC[O-])C(=[SH+])NCC[O-],O=C(NCCO)C(=S)NCC[O-],O=C([N-]CCO)C(=S)NCCO	mol34340	O=C(NCCO)C(=S)NCCO
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.75	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.62700009346008	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.60999989509583	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8000001907349	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8500003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
4.63000011444092	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
15.3999996185303	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.3500003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.1000003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.75	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
16.1000003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
2.02999997138977	QSARToolbox	0	-1	O=P(O)(O)OCCOc1ccc(Cl)cc1	O=P([O-])(O)OCCOc1ccc(Cl)cc1	mol10796	O=P(O)(O)OCCOc1ccc(Cl)cc1
6.5	QSARToolbox	-1	-2	O=P([O-])(O)OCCOc1ccc(Cl)cc1	O=P([O-])([O-])OCCOc1ccc(Cl)cc1	mol10796	O=P(O)(O)OCCOc1ccc(Cl)cc1
7.80000019073486	QSARToolbox	0	-1	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc([O-])ccc12	mol11184	Cc1cc(=O)oc2cc(O)ccc12
3.70000004768372	QSARToolbox	0	-1	Nc1cc(S(=O)(=O)O)c2ccccc2c1,[NH3+]c1cc(S(=O)(=O)[O-])c2ccccc2c1	Nc1cc(S(=O)(=O)[O-])c2ccccc2c1	mol5290	Nc1cc(S(=O)(=O)O)c2ccccc2c1
9.60000038146973	QSARToolbox	0	-1	CCc1cc(O)cc(C)c1Cl	CCc1cc([O-])cc(C)c1Cl	mol14113	CCc1cc(O)cc(C)c1Cl
4.48000001907349	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.53000020980835	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
11.5	QSARToolbox	-1	-2	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
11.460000038147	QSARToolbox	-1	-2	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
3.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([S-])c([N+](=O)[O-])c1	mol13877	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1
4.40000009536743	QSARToolbox	0	-1	C[C@H](Cl)CCC(=O)O	C[C@H](Cl)CCC(=O)[O-]	mol9429	CC(Cl)CCC(=O)O
9.17000007629395	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.36999988555908	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.34000015258789	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.25	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.27999973297119	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
10.3999996185303	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.27000045776367	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.35999965667725	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.36600017547607	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c(Cl)c1	O=C([O-])c1ccc(Cl)c(Cl)c1	mol10036	O=C(O)c1ccc(Cl)c(Cl)c1
3.33999991416931	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1C	Cc1ccc(C)c(C(=O)[O-])c1C	mol11216	Cc1ccc(C)c(C(=O)O)c1C
8.72999954223633	QSARToolbox	0	-1	O=C1NC(=O)C2(CC2)C(=O)N1	O=C1[N-]C(=O)C2(CC2)C(=O)N1	mol31811	O=C1NC(=O)C2(CC2)C(=O)N1
15.3999996185303	QSARToolbox	0	-1	CC=CCO	CC=CC[O-]	mol33920	CC=CCO
15.4099998474121	QSARToolbox	0	-1	CC=CCO	CC=CC[O-]	mol33920	CC=CCO
9.35999965667725	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.44999980926514	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.38000011444092	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.3000001907349	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.15999984741211	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.17000007629395	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.46000003814697	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.4899997711182	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.28999996185303	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
12.0	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.26000022888184	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.1400003433228	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.6000003814697	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
-3.38000011444092	QSARToolbox	1	0	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	mol4171	Oc1ccnc(O)n1
7.90999984741211	QSARToolbox	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])C=Cc1cccc(O)c1	O=[N+]([O-])C=Cc1cccc([O-])c1	mol10551	O=[N+]([O-])C=Cc1cccc(O)c1
1.5	QSARToolbox	1	0	C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@H](Cc1ccc([O-])cc1)C(=O)O,C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38581	C[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)[O-]
12.3999996185303	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(F)(F)F)cc1	Cc1ccc([C@@H]([O-])C(F)(F)F)cc1	mol10979	Cc1ccc(C(O)C(F)(F)F)cc1
8.34000015258789	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.5	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.64000034332275	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
3.60999989509583	QSARToolbox	-1	-2	O=C([O-])P(=O)(O)O,O=C(O)P(=O)([O-])O	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
7.57000017166138	QSARToolbox	-2	-3	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	O=C([O-])P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
3.64000010490417	QSARToolbox	0	-1	COc1ccccc1[C@H](O)C(=O)O	COc1ccccc1[C@H](O)C(=O)[O-]	mol10888	COc1ccccc1C(O)C(=O)O
8.60999965667725	QSARToolbox	0	-1	NC(=O)C=Cc1ccc(O)cc1	[NH-]C(=O)C=Cc1ccc(O)cc1,NC(=O)C=Cc1ccc([O-])cc1	mol38582	NC(=O)C=Cc1ccc(O)cc1
2.63000011444092	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1	mol38583	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
9.81999969482422	QSARToolbox	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.85999965667725	QSARToolbox	0	-1	C[C@H](C(N)=O)S(N)(=O)=O	C[C@H](C(N)=O)S([NH-])(=O)=O	mol13497	CC(C(N)=O)S(N)(=O)=O
2.90000009536743	QSARToolbox	0	-1	CC(=S)SCC(=O)O	CC(=S)SCC(=O)[O-]	mol9192	CC(=S)SCC(=O)O
3.3199999332428	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.52999997138977	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.16000008583069	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
8.76000022888184	QSARToolbox	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
0.600000023841858	QSARToolbox	1	0	[O-]c1cc[nH+]c2ncc[nH+]c12,Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,[O-]c1cc[nH+]c2[nH+]ccnc12,[O-]c1ccnc2[nH+]cc[nH+]c12,Oc1cc[nH+]c2nccnc12	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	mol4693	Oc1ccnc2nccnc12
8.8100004196167	QSARToolbox	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
4.07999992370606	QSARToolbox	0	-1	CC[C@@H](P)C(=O)O	CC[C@@H](P)C(=O)[O-]	mol15941	CCC(P)C(=O)O
2.91000008583069	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
14.1000003814697	QSARToolbox	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-],[CH2-]C(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
2.25	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.65000009536743	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.57999992370605	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.10999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.17000007629395	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.18000030517578	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
10.8900003433228	QSARToolbox	-1	-2	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	C[C@H](N)C(=O)[N-]CC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.19000005722046	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.54999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.55999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
9.35000038146973	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
8.69999980926514	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.39999961853027	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.02000045776367	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
8.75	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.19999980926514	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.36999988555908	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.01000022888184	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.42000007629395	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
4.6399998664856	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)cc1	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
9.44999980926514	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	O=C([O-])C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
8.14000034332275	QSARToolbox	0	-1	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	Cc1cnc(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
4.17000007629395	QSARToolbox	1	0	Cc1c[nH+]c(C)c(O)c1C=O	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
8.15999984741211	QSARToolbox	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
7.32999992370606	QSARToolbox	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
2.83999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
3.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.9799995422363	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.28999996185303	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.539999961853	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.13000011444092	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.95000004768372	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.94000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.17199993133545	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.97000002861023	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.4499998092651	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
4.55999994277954	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)[C@H]2C=C[C@@H]1C2	CC(=O)OCC1=C(C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol34142	CC(=O)OCC1=C(C(=O)O)C2C=CC1C2
4.07999992370606	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1[N+](=O)[O-]	O=C(O)c1c([O-])cccc1[N+](=O)[O-],O=C([O-])c1c(O)cccc1[N+](=O)[O-]	mol1791	O=C(O)c1c(O)cccc1[N+](=O)[O-]
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)CCC	CCCCP(=O)(CCCC)[C-](O)CCC,CCC[CH-]P(=O)(CCCC)[C@H](O)CCC,CCCCP(=O)(CCCC)[C@H]([O-])CCC	mol34330	CCCCP(=O)(CCCC)C(O)CCC
5.26999998092651	QSARToolbox	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
1.62000000476837	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol23463	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
8.13000011444092	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1-c1ccccc1	O=P([O-])([O-])c1ccccc1-c1ccccc1	mol28999	O=P(O)(O)c1ccccc1-c1ccccc1
2.00999999046326	QSARToolbox	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
2.65000009536743	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
12.9499998092651	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.63000011444092	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
13.0	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
13.5	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
8.34000015258789	QSARToolbox	0	-1	Oc1cc(Br)cc2ccccc12	[O-]c1cc(Br)cc2ccccc12	mol11277	Oc1cc(Br)cc2ccccc12
12.0	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
11.9899997711182	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
10.1999998092651	QSARToolbox	0	-1	CC[C@H](O)c1ccc(O)c(OC)c1	CC[C@H]([O-])c1ccc(O)c(OC)c1,CC[C@H](O)c1ccc([O-])c(OC)c1	mol34288	CCC(O)c1ccc(O)c(OC)c1
10.1899995803833	QSARToolbox	0	-1	CC[C@H](O)c1ccc(O)c(OC)c1	CC[C@H]([O-])c1ccc(O)c(OC)c1,CC[C@H](O)c1ccc([O-])c(OC)c1	mol34288	CCC(O)c1ccc(O)c(OC)c1
9.75	QSARToolbox	-1	-2	CN[C@H](Cc1c(C)cc([O-])cc1C)C(=O)O,CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)[O-],C[NH2+][C@H](Cc1c(C)cc([O-])cc1C)C(=O)[O-]	CN[C@H](Cc1c(C)cc([O-])cc1C)C(=O)[O-]	mol38584	CNC(Cc1c(C)cc(O)cc1C)C(=O)O
4.8899998664856	QSARToolbox	0	-1	CCCCCCCC(=O)O	CCCCCCCC(=O)[O-]	mol18556	CCCCCCCC(=O)O
7.94999980926514	QSARToolbox	0	-1	CCOCOCS	CCOCOC[S-]	mol38585	CCOCOCS
4.61999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
4.48999977111816	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
9.69999980926514	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
8.76000022888184	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
2.32999992370605	QSARToolbox	1	0	[NH3+]Nc1ccccc1S(=O)(=O)O,N[NH2+]c1ccccc1S(=O)(=O)O,[NH3+][NH2+]c1ccccc1S(=O)(=O)[O-]	N[NH2+]c1ccccc1S(=O)(=O)[O-],NNc1ccccc1S(=O)(=O)O,[NH3+]Nc1ccccc1S(=O)(=O)[O-]	mol8882	NNc1ccccc1S(=O)(=O)O
3.19000005722046	QSARToolbox	0	-1	O=C(O)C[Se]C1CCCCC1	O=C([O-])C[Se]C1CCCCC1	mol34369	O=C(O)C[Se]C1CCCCC1
3.59999990463257	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.59699988365173	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
2.54999995231628	QSARToolbox	0	-1	[NH3+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)(O)O)P(=O)(O)O,NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCC([O-])(P(=O)(O)O)P(=O)(O)O	mol34027	NCCC(O)(P(=O)(O)O)P(=O)(O)O
5.82999992370606	QSARToolbox	-1	-2	NCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCC([O-])(P(=O)(O)O)P(=O)(O)O	[NH3+]CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,NCCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol34027	NCCC(O)(P(=O)(O)O)P(=O)(O)O
2.85999989509583	QSARToolbox	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.97000002861023	QSARToolbox	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
16.1000003814697	QSARToolbox	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
15.5799999237061	QSARToolbox	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
4.5	QSARToolbox	0	-1	CCP(=O)(CC)CCCC(=O)O	CCP(=O)(CC)CCCC(=O)[O-],CCP(=O)([CH-]CCC(=O)O)CC,C[CH-]P(=O)(CC)CCCC(=O)O	mol34430	CCP(=O)(CC)CCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	C[C@@H](CCCC(=O)O)c1ccccc1	C[C@@H](CCCC(=O)[O-])c1ccccc1	mol11675	CC(CCCC(=O)O)c1ccccc1
1.63999998569489	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
5.78000020980835	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
10.8900003433228	QSARToolbox	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
1.0	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
1.63800001144409	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
5.83799982070923	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.85300016403198	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
1.33000004291534	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
4.15000009536743	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1[N+](=O)[O-]	O=C([O-])C=Cc1ccccc1[N+](=O)[O-]	mol33059	O=C(O)C=Cc1ccccc1[N+](=O)[O-]
3.1800000667572	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.16000008583069	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.17000007629395	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.13000011444092	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.15000009536743	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
2.45000004768372	QSARToolbox	1	0	C[C@@H](C[C@H](N)C(O)=[OH+])C(F)(F)F,C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
8.94200038909912	QSARToolbox	0	-1	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	C[C@@H](C[C@H](N)C(=O)[O-])C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
2.03999996185303	QSARToolbox	1	0	C[C@@H](C[C@H](N)C(O)=[OH+])C(F)(F)F,C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.46000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.47000002861023	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.3899998664856	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.49000000953674	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.57999992370606	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.75	QSARToolbox	0	-1	O=C(O)CCc1ccccc1O	O=C(O)CCc1ccccc1[O-],O=C([O-])CCc1ccccc1O	mol10886	O=C(O)CCc1ccccc1O
9.59000015258789	QSARToolbox	0	-1	CC(C)(C)C(=O)NO	CC(C)(C)C(=O)N[O-]	mol12486	CC(C)(C)C(=O)NO
4.69999980926514	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.76000022888184	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.83299994468689	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.84999990463257	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
4.15000009536743	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1nsc2ccccc12,O=C([O-])c1[nH+]sc2ccccc12	O=C([O-])c1nsc2ccccc12	mol12819	O=C(O)c1nsc2ccccc12
11.1000003814697	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0100002288818	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
4.90000009536743	QSARToolbox	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
3.5	QSARToolbox	0	-1	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	mol366	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
7.88000011444092	QSARToolbox	0	-1	CC(C)(C)C1C(=O)NC(=O)NC1=O	CC(C)(C)C1C(=O)[N-]C(=O)NC1=O,CC(C)(C)[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol13898	CC(C)(C)C1C(=O)NC(=O)NC1=O
3.70000004768372	QSARToolbox	2	1	CC(C)(C)C1C(=[OH+])NC(=O)NC1=[OH+],CC(C)(C)C1C(=O)NC(=[OH+])NC1=[OH+]	CC(C)(C)C1C(=O)NC(=[OH+])NC1=O,CC(C)(C)C1C(=O)NC(=O)NC1=[OH+]	mol13898	CC(C)(C)C1C(=O)NC(=O)NC1=O
1.48000001907349	QSARToolbox	0	-1	O=C(O)CC(Br)(Br)C(=O)O	O=C([O-])CC(Br)(Br)C(=O)O,O=C(O)CC(Br)(Br)C(=O)[O-]	mol38586	O=C(O)CC(Br)(Br)C(=O)O
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	mol23273	O=C(O)Cc1ccc(O)cc1
3.52999997138977	QSARToolbox	0	-1	Cc1ccc(SC2=CC(=O)C(O)=CC2=O)cc1	Cc1ccc(SC2=CC(=O)C([O-])=CC2=O)cc1	mol34313	Cc1ccc(SC2=CC(=O)C(O)=CC2=O)cc1
11.8000001907349	QSARToolbox	0	-1	CC=NO	CC=N[O-]	mol34255	CC=NO
5.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.30999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
1.32000005245209	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
0.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
1.38999998569489	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
3.20000004768372	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(O)c1	CCOc1ccc(C(=O)[O-])c(O)c1,CCOc1ccc(C(=O)O)c([O-])c1	mol10890	CCOc1ccc(C(=O)O)c(O)c1
8.0	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.34000015258789	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.30000019073486	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@@H]1C(=O)O,CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)[O-]	mol38587	CC1(C(=O)O)CC(C(=O)O)C(C)(C)C1
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCc1cccs1	O=C([O-])CCCc1cccs1	mol14107	O=C(O)CCCc1cccs1
4.53999996185303	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.75	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
5.09999990463257	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.25	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.17999982833862	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
3.75	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
1.62000000476837	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol2373	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
4.09999990463257	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
3.95799994468689	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
3.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.0	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.26999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.05000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.53000020980835	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.75	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.92999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.67999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.07999992370606	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.25	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.46000003814697	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.84000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
8.27999973297119	QSARToolbox	0	-1	CC(=O)C=Cc1ccc(O)cc1	[CH2-]C(=O)C=Cc1ccc(O)cc1,CC(=O)C=Cc1ccc([O-])cc1	mol38588	CC(=O)C=Cc1ccc(O)cc1
2.17000007629395	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.08999991416931	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.76999998092651	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.47000002861023	QSARToolbox	0	-1	O=C(O)CSC(SCC(=O)O)C(=O)O	O=C([O-])CSC(SCC(=O)O)C(=O)O,O=C(O)CSC(SCC(=O)O)C(=O)[O-]	mol34298	O=C(O)CSC(SCC(=O)O)C(=O)O
4.1100001335144	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
3.83999991416931	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
5.80000019073486	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.90999984741211	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
6.09999990463257	QSARToolbox	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
5.90000009536743	QSARToolbox	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
2.39000010490417	QSARToolbox	1	0	O=P(O)(O)C[NH+]1CCCCC1,OP(O)(=[OH+])CN1CCCCC1	O=P([O-])(O)C[NH+]1CCCCC1,O=P(O)(O)CN1CCCCC1	mol34279	O=P(O)(O)CN1CCCCC1
2.24000000953674	QSARToolbox	-1	-2	O=C([O-])CS(=O)(=O)O,O=C(O)CS(=O)(=O)[O-]	O=C([O-])CS(=O)(=O)[O-]	mol8951	O=C(O)CS(=O)(=O)O
4.86999988555908	QSARToolbox	0	-1	O=C(O)c1cc(Br)c2cccccc1-2	O=C([O-])c1cc(Br)c2cccccc1-2	mol34436	O=C(O)c1cc(Br)c2cccccc1-2
9.21000003814697	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.28999996185303	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.27999973297119	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
8.8100004196167	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
3.48000001907349	QSARToolbox	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.80999994277954	QSARToolbox	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
4.59999990463257	QSARToolbox	0	-1	C[C@H](Cl)CCCC(=O)O	C[C@H](Cl)CCCC(=O)[O-]	mol9802	CC(Cl)CCCC(=O)O
4.84000015258789	QSARToolbox	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
2.79999995231628	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.82999992370605	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.88000011444092	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.89000010490417	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
4.26999998092651	QSARToolbox	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
2.86999988555908	QSARToolbox	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.85999989509583	QSARToolbox	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
6.5	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)Cl	[NH-]S(=O)(=O)C(F)(F)Cl	mol12497	NS(=O)(=O)C(F)(F)Cl
6.75	QSARToolbox	0	-1	O=C(O)C12CCC(CC1)CC2	O=C([O-])C12CCC(CC1)CC2	mol10910	O=C(O)C12CCC(CC1)CC2
4.78999996185303	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.76999998092651	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.90000009536743	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.92000007629395	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.78000020980835	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.48999977111816	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.44000005722046	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.0	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
6.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O	O=[N+]([O-])c1cc(-c2ccccc2)ccc1[O-]	mol786	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
1.02999997138977	QSARToolbox	0	-1	CCCCCOP(=O)(O)OCCCCC	CCCCCOP(=O)([O-])OCCCCC	mol33868	CCCCCOP(=O)(O)OCCCCC
4.8899998664856	QSARToolbox	0	-1	CNC(=O)CS(=O)(=O)NC(N)=O	CNC(=O)CS(=O)(=O)[N-]C(N)=O	mol12898	CNC(=O)CS(=O)(=O)NC(N)=O
13.1999998092651	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)CC	CCCCP(=O)(CCCC)[C@@H]([O-])CC,CCC[CH-]P(=O)(CCCC)[C@@H](O)CC,CCCCP(=O)(CCCC)[C-](O)CC	mol34328	CCCCP(=O)(CCCC)C(O)CC
13.1700000762939	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)CC	CCCCP(=O)(CCCC)[C@@H]([O-])CC,CCC[CH-]P(=O)(CCCC)[C@@H](O)CC,CCCCP(=O)(CCCC)[C-](O)CC	mol34328	CCCCP(=O)(CCCC)C(O)CC
10.3000001907349	QSARToolbox	0	-1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	Nc1ccc([O-])c(N)c1	mol3323	Nc1ccc(O)c(N)c1
3.09999990463257	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
3.0	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
5.69999980926514	QSARToolbox	1	0	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
1.5	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
8.15999984741211	QSARToolbox	0	-1	CSCC(=O)C=NO	CS[CH-]C(=O)C=NO,CSCC(=O)C=N[O-]	mol35086	CSCC(=O)C=NO
10.039999961853	QSARToolbox	0	-1	CSCC(=O)C=NO	CS[CH-]C(=O)C=NO,CSCC(=O)C=N[O-]	mol35086	CSCC(=O)C=NO
4.34000015258789	QSARToolbox	0	-1	O=C1C=C(O)CCC1	O=C1C=C([O-])CCC1	mol8694	O=C1C=C(O)CCC1
10.6999998092651	QSARToolbox	0	-1	CC1(C)CC[C@H](S(C)(=O)=O)C1=O	CC1(C)CC[C-](S(C)(=O)=O)C1=O	mol34146	CC1(C)CCC(S(C)(=O)=O)C1=O
3.58999991416931	QSARToolbox	0	-1	O=C(O)Cc1nsc2ccccc12,O=C([O-])Cc1[nH+]sc2ccccc12	O=C(O)[CH-]c1nsc2ccccc12,O=C([O-])Cc1nsc2ccccc12	mol34026	O=C(O)Cc1nsc2ccccc12
2.89000010490417	QSARToolbox	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.80999994277954	QSARToolbox	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
-1.86000001430511	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-2.59999990463257	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
1.25999999046326	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-1.20000004768372	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
3.58999991416931	QSARToolbox	0	-1	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
2.11999988555908	QSARToolbox	2	1	[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl	O=C([O-])c1ccccc1C(=O)C(Cl)(Cl)Cl	mol31874	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl
7.34999990463257	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.51000022888184	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.5	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
2.70000004768372	QSARToolbox	2	1	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(O)=[OH+])=[NH+]CCC[C@H](N)C(=O)O,NC(N[C@H](CC(O)=[OH+])C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(O)=[OH+],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(O)=[OH+]	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)[O-])C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)[O-])=[NH+]CCC[C@H]([NH3+])C(=O)O	mol38589	NC(=NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O
1.62000000476837	QSARToolbox	2	1	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(O)=[OH+])=[NH+]CCC[C@H](N)C(=O)O,NC(N[C@H](CC(O)=[OH+])C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(O)=[OH+],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(O)=[OH+]	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)[O-])C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)[O-])=[NH+]CCC[C@H]([NH3+])C(=O)O	mol38589	NC(=NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
7.11999988555908	QSARToolbox	0	-1	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
4.21999979019165	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.44999980926514	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.38000011444092	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
5.98999977111816	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(O)c21	O=C([O-])c1cccc2c1[C@@H]1CC[C@H]2c2cccc(O)c21,O=C(O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc([O-])c21	mol34366	O=C(O)c1cccc2c1C1CCC2c2cccc(O)c21
8.60000038146973	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.27000045776367	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
3.07999992370605	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.08999991416931	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.79999995231628	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
1.53999996185303	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.51999998092651	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.45000004768372	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.57999992370606	QSARToolbox	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
5.23000001907349	QSARToolbox	0	-1	O=C1C=C(O)CC1	O=C1C=C([O-])CC1	mol21250	O=C1C=C(O)CC1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
3.10999989509583	QSARToolbox	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
-1.5	QSARToolbox	0	-1	""	O=[N+]([O-])[O-]	mol21873	O=[N+]([O-])O
3.94000005722046	QSARToolbox	0	-1	O=C(O)C(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)c1ccccc1	mol1134	O=C(O)C(c1ccccc1)c1ccccc1
10.8999996185303	QSARToolbox	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
10.8000001907349	QSARToolbox	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
3.49000000953674	QSARToolbox	0	-1	O=C(O)CSC1CCCCC1	O=C([O-])CSC1CCCCC1	mol22386	O=C(O)CSC1CCCCC1
7.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
7.15999984741211	QSARToolbox	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
10.1999998092651	QSARToolbox	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
1.51999998092651	QSARToolbox	0	-1	O=C(O)CC(=O)C(F)(F)F	O=C([O-])CC(=O)C(F)(F)F,O=C(O)[CH-]C(=O)C(F)(F)F	mol34209	O=C(O)CC(=O)C(F)(F)F
11.1000003814697	QSARToolbox	0	-1	NC(=S)Nc1cccc([N+](=O)[O-])c1	NC(=S)[N-]c1cccc([N+](=O)[O-])c1,[NH-]C(=S)Nc1cccc([N+](=O)[O-])c1	mol13966	NC(=S)Nc1cccc([N+](=O)[O-])c1
8.61999988555908	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
9.55000019073486	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
9.71000003814697	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
5.48999977111816	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.86999988555908	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
1.44000005722046	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F	mol10477	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
1.96000003814697	QSARToolbox	0	-1	Cc1ccc(C=CC(=O)C(=O)O)cc1	Cc1ccc(C=CC(=O)C(=O)[O-])cc1	mol32294	Cc1ccc(C=CC(=O)C(=O)O)cc1
2.46000003814697	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
5.26000022888184	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
12.6999998092651	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.7399997711182	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.1499996185303	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
4.28999996185303	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.30999994277954	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
6.94999980926514	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
3.16000008583069	QSARToolbox	0	-1	O=C(O)COc1ccc(I)cc1	O=C([O-])COc1ccc(I)cc1	mol21761	O=C(O)COc1ccc(I)cc1
3.91000008583069	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
8.19999980926514	QSARToolbox	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
4.19999980926514	QSARToolbox	0	-1	O=C(O)N1CCNC1=O	O=C(O)N1CC[N-]C1=O,O=C([O-])N1CCNC1=O	mol34305	O=C(O)N1CCNC1=O
11.1999998092651	QSARToolbox	0	-1	COc1ccc(O[C@@](O)(CBr)c2ccccc2)cc1	COc1ccc(O[C@@]([O-])(CBr)c2ccccc2)cc1	mol34180	COc1ccc(OC(O)(CBr)c2ccccc2)cc1
11.2299995422363	QSARToolbox	0	-1	COc1ccc(O[C@@](O)(CBr)c2ccccc2)cc1	COc1ccc(O[C@@]([O-])(CBr)c2ccccc2)cc1	mol34180	COc1ccc(OC(O)(CBr)c2ccccc2)cc1
2.47000002861023	QSARToolbox	0	-1	CC(SCC(=O)O)(SCC(=O)O)C(=O)O	CC(SCC(=O)[O-])(SCC(=O)O)C(=O)O,CC(SCC(=O)O)(SCC(=O)O)C(=O)[O-]	mol34297	CC(SCC(=O)O)(SCC(=O)O)C(=O)O
9.72000026702881	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
9.52999973297119	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
12.1000003814697	QSARToolbox	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
3.29999995231628	QSARToolbox	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
4.94000005722046	QSARToolbox	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.3199996948242	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.6400003433228	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.0900001525879	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.14000010490417	QSARToolbox	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
2.95000004768372	QSARToolbox	0	-1	O=C(O)CSC(F)(F)F	O=C([O-])CSC(F)(F)F	mol9103	O=C(O)CSC(F)(F)F
10.1000003814697	QSARToolbox	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
5.3899998664856	QSARToolbox	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
0.990000009536743	QSARToolbox	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
2.07999992370605	QSARToolbox	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.05999994277954	QSARToolbox	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.80000019073486	QSARToolbox	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.22000002861023	QSARToolbox	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
1.19000005722046	QSARToolbox	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
5.42000007629395	QSARToolbox	0	-1	NS(=O)(=O)NC(=O)Cc1ccccc1	NS(=O)(=O)NC(=O)[CH-]c1ccccc1,NS(=O)(=O)[N-]C(=O)Cc1ccccc1,[NH-]S(=O)(=O)NC(=O)Cc1ccccc1	mol38590	NS(=O)(=O)NC(=O)Cc1ccccc1
11.3999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(Br)(Br)Br)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(Br)(Br)Br)c1	mol34155	O=[N+]([O-])c1cccc(C(O)C(Br)(Br)Br)c1
4.76000022888184	QSARToolbox	0	-1	CC(=O)c1cc(C(=O)O)c2cccccc1-2	[CH2-]C(=O)c1cc(C(=O)O)c2cccccc1-2,CC(=O)c1cc(C(=O)[O-])c2cccccc1-2	mol34437	CC(=O)c1cc(C(=O)O)c2cccccc1-2
1.30999994277954	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.57000005245209	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.60000002384186	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
4.5	QSARToolbox	0	-1	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)O)C(=O)OC2	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)[O-])C(=O)OC2,COc1c(C)c2c(c([O-])c1CCC(C)=CCC(=O)O)C(=O)OC2	mol38591	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)O)C(=O)OC2
2.55999994277954	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.57999992370605	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.03000020980835	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.51999998092651	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.30000019073486	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.59000015258789	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
4.03999996185303	QSARToolbox	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
7.30999994277954	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.40000009536743	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.46999979019165	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
1.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)Br	O=C(O)[C-](Cl)Br,O=C([O-])[C@@H](Cl)Br	mol33890	O=C(O)C(Cl)Br
5.69999980926514	QSARToolbox	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
8.38000011444092	QSARToolbox	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.34000015258789	QSARToolbox	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
2.64000010490417	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96000003814697	QSARToolbox	2	1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
1.71000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
9.5	QSARToolbox	0	-1	SCCS	[S-]CCS	mol8935	SCCS
2.52999997138977	QSARToolbox	0	-1	CC(C)C[NH+](CC(=O)[O-])CC(=O)O,CC(C)CN(CC(=O)O)CC(=O)O	CC(C)C[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)CN(CC(=O)[O-])CC(=O)O	mol34440	CC(C)CN(CC(=O)O)CC(=O)O
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccc(F)c1	O=C([O-])CCc1cccc(F)c1	mol23309	O=C(O)CCc1cccc(F)c1
3.72000002861023	QSARToolbox	0	-1	CC(C)SCC(=O)O	CC(C)SCC(=O)[O-]	mol12447	CC(C)SCC(=O)O
5.44000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(OC(F)(F)F)cc1	O=C(O)[CH-]c1ccc(OC(F)(F)F)cc1,O=C([O-])Cc1ccc(OC(F)(F)F)cc1	mol31881	O=C(O)Cc1ccc(OC(F)(F)F)cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1S	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	mol10115	O=C(O)c1ccccc1S
7.59999990463257	QSARToolbox	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
12.3999996185303	QSARToolbox	0	-1	CCC(C)=NO	CCC(C)=N[O-]	mol9236	CCC(C)=NO
12.4499998092651	QSARToolbox	0	-1	CCC(C)=NO	CCC(C)=N[O-]	mol9236	CCC(C)=NO
3.58999991416931	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.60999989509583	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
10.6000003814697	QSARToolbox	0	-1	COC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OC,COC(=O)[CH-]C(C)=O	mol9325	COC(=O)CC(C)=O
3.54999995231628	QSARToolbox	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
3.5699999332428	QSARToolbox	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O	O=[N+]([O-])c1ccc(-c2ccccc2)cc1[O-]	mol785	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O
3.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccccc1	mol15479	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
4.44999980926514	QSARToolbox	0	-1	COC1=C[C@H]2CC[C@]1(C(=O)O)CC2	COC1=C[C@H]2CC[C@]1(C(=O)[O-])CC2	mol13734	COC1=CC2CCC1(C(=O)O)CC2
4.67999982833862	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.69999980926514	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.67000007629395	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
3.40000009536743	QSARToolbox	0	-1	CCOC(=O)C=CC(=O)O	CCOC(=O)C=CC(=O)[O-]	mol33037	CCOC(=O)C=CC(=O)O
3.39599990844727	QSARToolbox	0	-1	CCOC(=O)C=CC(=O)O	CCOC(=O)C=CC(=O)[O-]	mol33037	CCOC(=O)C=CC(=O)O
5.61999988555908	QSARToolbox	0	-1	[NH3+][C@H](c1ccccc1)P(=O)([O-])O,N[C@H](c1ccccc1)P(=O)(O)O	N[C-](c1ccccc1)P(=O)(O)O,N[C@H](c1ccccc1)P(=O)([O-])O,[NH3+][C@H](c1ccccc1)P(=O)([O-])[O-]	mol34307	NC(c1ccccc1)P(=O)(O)O
9.25	QSARToolbox	-1	-2	N[C-](c1ccccc1)P(=O)(O)O,N[C@H](c1ccccc1)P(=O)([O-])O,[NH3+][C@H](c1ccccc1)P(=O)([O-])[O-]	N[C@H](c1ccccc1)P(=O)([O-])[O-],N[C-](c1ccccc1)P(=O)([O-])O	mol34307	NC(c1ccccc1)P(=O)(O)O
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1c(F)ccc(F)c1F	O=C([O-])c1c(F)ccc(F)c1F	mol21742	O=C(O)c1c(F)ccc(F)c1F
4.30000019073486	QSARToolbox	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.32999992370606	QSARToolbox	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
5.51000022888184	QSARToolbox	-1	-2	CC(C)C(CC(=O)[O-])CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)[O-]	mol10471	CC(C)C(CC(=O)O)CC(=O)O
7.88000011444092	QSARToolbox	0	-1	O=C(NO)c1ncccn1,O=C(N[O-])c1nccc[nH+]1	O=C(N[O-])c1ncccn1	mol9360	O=C(NO)c1ncccn1
3.04999995231628	QSARToolbox	0	-1	CC(=O)[C@@H](CC(=O)O)C(=O)O	CC(=O)[C@@H](CC(=O)O)C(=O)[O-],CC(=O)[C@@H](CC(=O)[O-])C(=O)O	mol9566	CC(=O)C(CC(=O)O)C(=O)O
3.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.27000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.26999998092651	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.07999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.16000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.27999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.96999979019165	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.01000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.5	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.22000002861023	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.06999969482422	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.17000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.03999996185303	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.25	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.22999954223633	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.8600001335144	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
10.8500003814697	QSARToolbox	-1	-2	NCC(=O)NCC(=O)[O-]	NCC(=O)[N-]CC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3100004196167	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.39999961853027	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
6.40000009536743	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
2.86999988555908	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
6.59000015258789	QSARToolbox	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
3.0	QSARToolbox	1	0	[NH3+]c1ccccc1S	[NH3+]c1ccccc1[S-],Nc1ccccc1S	mol444	Nc1ccccc1S
9.61999988555908	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.51000022888184	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.65999984741211	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
8.47999954223633	QSARToolbox	0	-1	O=c1cc(CCl)[nH]c(=O)[nH]1	O=c1cc(CCl)[n-]c(=O)[nH]1,O=c1cc([CH-]Cl)[nH]c(=O)[nH]1,O=c1cc(CCl)[nH]c(=O)[n-]1	mol33928	O=c1cc(CCl)[nH]c(=O)[nH]1
8.47500038146973	QSARToolbox	0	-1	O=c1cc(CCl)[nH]c(=O)[nH]1	O=c1cc(CCl)[n-]c(=O)[nH]1,O=c1cc([CH-]Cl)[nH]c(=O)[nH]1,O=c1cc(CCl)[nH]c(=O)[n-]1	mol33928	O=c1cc(CCl)[nH]c(=O)[nH]1
5.26000022888184	QSARToolbox	0	-1	O=C(O)c1cccc2cc3cccc(C(=O)O)c3cc12	O=C([O-])c1cccc2cc3cccc(C(=O)O)c3cc12	mol23150	O=C(O)c1cccc2cc3cccc(C(=O)O)c3cc12
7.84999990463257	QSARToolbox	1	0	C[NH+](C)CCC(=O)NO	C[NH+](C)CCC(=O)N[O-],CN(C)CCC(=O)NO	mol9462	CN(C)CCC(=O)NO
4.34999990463257	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O
4.19999980926514	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
1.76999998092651	QSARToolbox	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
6.96000003814697	QSARToolbox	-1	-2	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])[O-]	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
1.52999997138977	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
2.3199999332428	QSARToolbox	0	-1	O=C([O-])c1[nH+]c(Cl)ccc1Cl,O=C(O)c1nc(Cl)ccc1Cl	O=C([O-])c1nc(Cl)ccc1Cl	mol6	O=C(O)c1nc(Cl)ccc1Cl
3.6800000667572	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.53999996185303	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.14000010490417	QSARToolbox	0	-1	N#Cc1ccccc1C(=O)O	N#Cc1ccccc1C(=O)[O-]	mol879	N#Cc1ccccc1C(=O)O
3.85999989509583	QSARToolbox	0	-1	CC(=O)C=C(O)C(F)(F)F	CC(=O)C=C([O-])C(F)(F)F,[CH2-]C(=O)C=C(O)C(F)(F)F	mol34691	CC(=O)C=C(O)C(F)(F)F
3.92811989784241	QSARToolbox	0	-1	CC(=O)C=C(O)C(F)(F)F	CC(=O)C=C([O-])C(F)(F)F,[CH2-]C(=O)C=C(O)C(F)(F)F	mol34691	CC(=O)C=C(O)C(F)(F)F
3.98000001907349	QSARToolbox	0	-1	CSc1cc(C(=O)O)cs1	CSc1cc(C(=O)[O-])cs1	mol34141	CSc1cc(C(=O)O)cs1
3.80999994277954	QSARToolbox	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
2.16000008583069	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
2.1800000667572	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
2.17000007629395	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
4.28000020980835	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1F	O=C([O-])C=Cc1ccccc1F	mol33078	O=C(O)C=Cc1ccccc1F
9.15999984741211	QSARToolbox	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
3.04999995231628	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
2.96000003814697	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
4.42999982833862	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.5	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.13000011444092	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol35227	NC(Cc1ccccc1)C(=O)NCC(=O)O
3.09999990463257	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol35227	NC(Cc1ccccc1)C(=O)NCC(=O)O
4.03999996185303	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.23000001907349	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03000020980835	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4300003051758	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.01000022888184	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7799997329712	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.6199998855591	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.86999988555908	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4499998092651	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
6.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C([O-])c1ccc2sc(Cn3ccnc3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
3.78999996185303	QSARToolbox	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.73999977111816	QSARToolbox	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
7.92999982833862	QSARToolbox	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
7.90000009536743	QSARToolbox	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
1.67999994754791	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.87999999523163	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
4.34000015258789	QSARToolbox	0	-1	C=CCc1ccc(C(=O)O)cc1	C=CCc1ccc(C(=O)[O-])cc1	mol11192	C=CCc1ccc(C(=O)O)cc1
2.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
2.71000003814697	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
12.1899995803833	QSARToolbox	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
12.8400001525879	QSARToolbox	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
11.210000038147	QSARToolbox	0	-1	CC(C)(C)CS	CC(C)(C)C[S-]	mol38592	CC(C)(C)CS
10.6999998092651	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28401	CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
7.94999980926514	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.96999979019165	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.14000034332275	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
9.3100004196167	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.88000011444092	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
9.11999988555908	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.80000019073486	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.17000007629395	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.44999980926514	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.96700000762939	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.84999990463257	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.0	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.73999977111816	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
5.19999980926514	QSARToolbox	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
4.17000007629395	QSARToolbox	0	-1	Cc1ccc(Sc2ccc([NH3+])cc2C(=O)[O-])cc1,Cc1ccc(Sc2ccc(N)cc2C(=O)O)cc1	Cc1ccc(Sc2ccc(N)cc2C(=O)[O-])cc1	mol34123	Cc1ccc(Sc2ccc(N)cc2C(=O)O)cc1
4.15000009536743	QSARToolbox	0	-1	CC(C)(C)Oc1cccc(C(=O)O)c1	CC(C)(C)Oc1cccc(C(=O)[O-])c1	mol38593	CC(C)(C)Oc1cccc(C(=O)O)c1
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
5.09000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
4.78999996185303	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	O=C(O)Cn1cccc1	O=C([O-])Cn1cccc1	mol13632	O=C(O)Cn1cccc1
9.5	QSARToolbox	0	-1	COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1	COc1ccc(C(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21156	COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1
3.8199999332428	QSARToolbox	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
3.79999995231628	QSARToolbox	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
9.69999980926514	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.72000026702881	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
3.95000004768372	QSARToolbox	0	-1	[NH3+]c1ccc2ccc(S(=O)(=O)[O-])cc2c1,Nc1ccc2ccc(S(=O)(=O)O)cc2c1	Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1	mol5293	Nc1ccc2ccc(S(=O)(=O)O)cc2c1
7.8899998664856	QSARToolbox	0	-1	CCCC[C@@H](CC)CC1(CC)C(=O)NC(=O)NC1=O	CCCC[C@@H](CC)CC1(CC)C(=O)[N-]C(=O)NC1=O	mol11990	CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O
1.48000001907349	QSARToolbox	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
3.22000002861023	QSARToolbox	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
2.79999995231628	QSARToolbox	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
7.19999980926514	QSARToolbox	0	-1	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol38594	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
9.97000026702881	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
10.0100002288818	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.93000030517578	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
4.28000020980835	QSARToolbox	0	-1	CC(C)(CCC(=O)O)C(=O)O	CC(C)(CCC(=O)[O-])C(=O)O,CC(C)(CCC(=O)O)C(=O)[O-]	mol33815	CC(C)(CCC(=O)O)C(=O)O
7.92999982833862	QSARToolbox	0	-1	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(O)ccc2C)c([O-])c([N+](=O)[O-])c1,Cc1cc(Cc2cc([O-])ccc2C)c(O)c([N+](=O)[O-])c1	mol14749	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1
9.14000034332275	QSARToolbox	0	-1	CCSC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)SCC,CCSC(=O)[CH-]C(C)=O	mol34272	CCSC(=O)CC(C)=O
5.48999977111816	QSARToolbox	0	-1	N#Cc1cccc2cc3cccc(C(=O)O)c3cc12	N#Cc1cccc2cc3cccc(C(=O)[O-])c3cc12	mol23079	N#Cc1cccc2cc3cccc(C(=O)O)c3cc12
5.51999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(CSC(F)(F)F)c1	O=C([O-])c1cccc(CSC(F)(F)F)c1	mol34225	O=C(O)c1cccc(CSC(F)(F)F)c1
4.34000015258789	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.32000017166138	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.32999992370606	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.36999988555908	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.34999990463257	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
8.34000015258789	QSARToolbox	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.47000026702881	QSARToolbox	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
9.6899995803833	QSARToolbox	0	-1	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc(C#N)cc1)C(C)=O,CC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O	mol14465	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
2.74000000953674	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.03000020980835	QSARToolbox	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
8.17000007629395	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(Cl)cc1	CN([O-])C(=O)c1ccc(Cl)cc1	mol31426	CN(O)C(=O)c1ccc(Cl)cc1
5.32000017166138	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1c(cccc1C(=O)O)C2	O=C([O-])c1cccc2c1Cc1c(cccc1C(=O)O)C2	mol23160	O=C(O)c1cccc2c1Cc1c(cccc1C(=O)O)C2
3.64000010490417	QSARToolbox	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
8.69999980926514	QSARToolbox	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
8.6899995803833	QSARToolbox	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
1.10000002384186	QSARToolbox	1	0	O=C(O)c1c[nH+]cc(C(=O)O)c1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.72000002861023	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
7.98999977111816	QSARToolbox	0	-1	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CC(C)C1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11983	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O
6.67000007629395	QSARToolbox	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.59999990463257	QSARToolbox	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.80000019073486	QSARToolbox	0	-1	CCC(=O)NOC(=O)C=Cc1ccccc1	CCC(=O)[N-]OC(=O)C=Cc1ccccc1	mol32310	CCC(=O)NOC(=O)C=Cc1ccccc1
11.1999998092651	QSARToolbox	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
11.1899995803833	QSARToolbox	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
2.70000004768372	QSARToolbox	0	-1	CC[NH+](CC(=O)[O-])CC(=O)O,CCN(CC(=O)O)CC(=O)O	CC[NH+](CC(=O)[O-])CC(=O)[O-],CCN(CC(=O)[O-])CC(=O)O	mol9805	CCN(CC(=O)O)CC(=O)O
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=NO)C(=NO)C1,O=C(O)[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=NO)C1,O=C([O-])[C@@H]1CCC(=NO)C(=[NH+]O)C1	O=C([O-])[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C(O)[C@@H]1CCC(=NO)C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=NO)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=N[O-])C(=NO)C1	mol10229	O=C(O)C1CCC(=NO)C(=NO)C1
4.71000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)cc(Br)c1O	O=[N+]([O-])c1cc(Br)cc(Br)c1[O-]	mol9849	O=[N+]([O-])c1cc(Br)cc(Br)c1O
3.58999991416931	QSARToolbox	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-]	mol9333	CCCC(O)C(=O)O
6.25	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@H]1C[C@H]2CCC[C@H]2C1	mol38595	O=C(O)C1CC2CCCC2C1
4.71999979019165	QSARToolbox	0	-1	CC=CCCC(=O)O	CC=CCCC(=O)[O-]	mol32404	CC=CCCC(=O)O
1.66999995708466	QSARToolbox	0	-1	CCO[P@@](C)(=O)O	CCO[P@@](C)(=O)[O-]	mol9075	CCOP(C)(=O)O
2.58999991416931	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.66000008583069	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.61999988555908	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
3.59999990463257	QSARToolbox	1	0	CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol11162	CC(=O)OC(CC(=O)O)C[N+](C)(C)C
16.0	QSARToolbox	0	-1	C[C@@H]1NCCc2c1[nH]c1ccccc21	C[C@@H]1NCCc2c1[n-]c1ccccc21	mol34050	CC1NCCc2c1[nH]c1ccccc21
2.20000004768372	QSARToolbox	1	0	C[NH2+]C(C)(C)C(=O)O	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	mol12491	CNC(C)(C)C(=O)O
4.44999980926514	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12	mol19259	CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
9.64000034332275	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.5	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.59000015258789	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.63000011444092	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
4.82999992370606	QSARToolbox	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
7.98000001907349	QSARToolbox	0	-1	C=CCC1(CCCC)C(=O)NC(=O)NC1=O	C=CCC1(CCCC)C(=O)[N-]C(=O)NC1=O	mol33847	C=CCC1(CCCC)C(=O)NC(=O)NC1=O
10.5200004577637	QSARToolbox	0	-1	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol665	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
11.5	QSARToolbox	-1	-2	[S-]CCCCS	[S-]CCCC[S-]	mol431	SCCCCS
2.05999994277954	QSARToolbox	0	-1	CCOc1ccc(P(=O)(O)O)cc1	CCOc1ccc(P(=O)([O-])O)cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
7.28000020980835	QSARToolbox	-1	-2	CCOc1ccc(P(=O)([O-])O)cc1	CCOc1ccc(P(=O)([O-])[O-])cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
7.90999984741211	QSARToolbox	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
7.91200017929077	QSARToolbox	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
11.6000003814697	QSARToolbox	0	-1	CC(C)(O)C(F)(F)F	CC(C)([O-])C(F)(F)F	mol428	CC(C)(O)C(F)(F)F
5.48000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
5.48299980163574	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O
4.05000019073486	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.5	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol915	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
8.60999965667725	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
9.88000011444092	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.65999984741211	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.60000038146973	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.56999969482422	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.34000015258789	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.22000026702881	QSARToolbox	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
7.30000019073486	QSARToolbox	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
6.40000009536743	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](Cc2ccccc2)S1	O=C1[N-]C(=O)[C@@H](Cc2ccccc2)S1	mol17272	O=C1NC(=O)C(Cc2ccccc2)S1
5.05999994277954	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
3.84999990463257	QSARToolbox	0	-1	COP(=O)(OC)c1cccc(C(=O)O)c1	COP(=O)(OC)c1cccc(C(=O)[O-])c1	mol11055	COP(=O)(OC)c1cccc(C(=O)O)c1
3.09999990463257	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1800000667572	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(-c2n[nH+]nn2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+]nnn2CC(=O)[O-])cc1,Cc1ccc(-c2nnnn2CC(=O)O)cc1,Cc1ccc(-c2nn[nH+]n2CC(=O)[O-])cc1	Cc1ccc(-c2nnnn2[CH-]C(=O)O)cc1,Cc1ccc(-c2nnnn2CC(=O)[O-])cc1	mol25986	Cc1ccc(-c2nnnn2CC(=O)O)cc1
2.4300000667572	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc(F)cc1	O=C([O-])C(=O)Nc1ccc(F)cc1	mol23368	O=C(O)C(=O)Nc1ccc(F)cc1
9.30000019073486	QSARToolbox	0	-1	O=C(NO)[C@@H]1[C@@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol10695	O=C(NO)C1C2CCC(O2)C1C(=O)NO
7.55000019073486	QSARToolbox	0	-1	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	[NH3+]CCCCP(=O)([O-])[O-],NCCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
2.54999995231628	QSARToolbox	1	0	[NH3+]CCCCP(=O)(O)O	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
1.95000004768372	QSARToolbox	0	-1	CCCCC[P@](=O)(O)OCC	CCCC[CH-][P@](=O)(O)OCC,CCCCC[P@](=O)([O-])OCC	mol34178	CCCCCP(=O)(O)OCC
7.5	QSARToolbox	0	-1	Oc1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1O	mol801	Oc1ccccc1Cc1ccccc1O
11.6000003814697	QSARToolbox	-1	-2	[O-]c1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1[O-]	mol801	Oc1ccccc1Cc1ccccc1O
3.44000005722046	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O	Cc1cc(C(C)(C)C)cc(C)c1C(=O)[O-]	mol14288	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O
2.35999989509583	QSARToolbox	0	-1	CS(=O)(=O)CC(=O)O	CS(=O)(=O)CC(=O)[O-]	mol2556	CS(=O)(=O)CC(=O)O
5.98999977111816	QSARToolbox	0	-1	O=[N+]([O-])C(Cl)Cl	O=[N+]([O-])[C-](Cl)Cl	mol8916	O=[N+]([O-])C(Cl)Cl
1.29999995231628	QSARToolbox	1	0	O=C(O)CCNc1ccccc1C(O)=[OH+],O=C(O)c1ccccc1NCCC(O)=[OH+],O=C(O)CC[NH2+]c1ccccc1C(=O)O	O=C([O-])CC[NH2+]c1ccccc1C(=O)O,O=C(O)CC[NH2+]c1ccccc1C(=O)[O-],O=C(O)CCNc1ccccc1C(=O)O	mol34276	O=C(O)CCNc1ccccc1C(=O)O
13.1000003814697	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(OC)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(OC)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	mol34333	CCCCP(=O)(CCCC)C(O)c1ccc(OC)cc1
13.0500001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(OC)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(OC)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	mol34333	CCCCP(=O)(CCCC)C(O)c1ccc(OC)cc1
5.21999979019165	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.30000019073486	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
15.5	QSARToolbox	0	-1	C=CCCO	C=CCC[O-]	mol38596	C=CCCO
4.01999998092651	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(C(=O)[O-])cc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O)cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
4.09999990463257	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.0	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.85999989509583	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.69999980926514	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.92000007629395	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
9.77999973297119	QSARToolbox	0	-1	CCOC(=O)N(C)O	CCOC(=O)N(C)[O-]	mol34271	CCOC(=O)N(C)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
5.07000017166138	QSARToolbox	-1	-2	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	O=C([O-])c1ccncc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
6.09000015258789	QSARToolbox	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
3.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(Cl)c1	O=C(O)[C@@H]([O-])c1cccc(Cl)c1,O=C(O)[C-](O)c1cccc(Cl)c1,O=C([O-])[C@@H](O)c1cccc(Cl)c1	mol33061	O=C(O)C(O)c1cccc(Cl)c1
3.04999995231628	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1	O=C([O-])Cn1nnnc1-c1cccc([N+](=O)[O-])c1,O=C(O)[CH-]n1nnnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
1.71000003814697	QSARToolbox	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2ccccc12,Nc1c(S(=O)(=O)O)ccc2ccccc12	Nc1c(S(=O)(=O)[O-])ccc2ccccc12	mol5282	Nc1c(S(=O)(=O)O)ccc2ccccc12
2.40000009536743	QSARToolbox	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
10.3199996948242	QSARToolbox	-1	-2	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
3.13000011444092	QSARToolbox	1	0	N[C@H](Cc1ccc(O)cc1)C(=[OH+])NCC(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)NCC(O)=[OH+],[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	mol38597	NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
7.90000009536743	QSARToolbox	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	mol9070	NCCC(=O)NO
11.3999996185303	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
10.539999961853	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
11.4300003051758	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
3.30999994277954	QSARToolbox	0	-1	O=C(O)C[Se][Se]CC(=O)O	O=C([O-])C[Se][Se]CC(=O)O	mol34299	O=C(O)C[Se][Se]CC(=O)O
4.19000005722046	QSARToolbox	0	-1	O=C(O)C[Se][Se]CC(=O)O	O=C([O-])C[Se][Se]CC(=O)O	mol34299	O=C(O)C[Se][Se]CC(=O)O
8.77999973297119	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21173	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
11.8000001907349	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccccc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccccc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccccc1)C(C)=O	mol14427	CCOC(=O)C(Cc1ccccc1)C(C)=O
11.8100004196167	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccccc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccccc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccccc1)C(C)=O	mol14427	CCOC(=O)C(Cc1ccccc1)C(C)=O
3.50999999046326	QSARToolbox	1	0	[NH3+]CC(=O)Nc1cccc(C(=O)O)c1,NCC(=O)Nc1cccc(C(O)=[OH+])c1,NCC(=[OH+])Nc1cccc(C(=O)O)c1	NCC(=O)Nc1cccc(C(=O)O)c1,[NH3+]CC(=O)Nc1cccc(C(=O)[O-])c1	mol34222	NCC(=O)Nc1cccc(C(=O)O)c1
8.31999969482422	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	CN(C)S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1	mol34131	CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
5.80000019073486	QSARToolbox	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
5.28000020980835	QSARToolbox	0	-1	O=C(O)c1ccc[nH]c1=O	O=C(O)c1ccc[n-]c1=O,O=C([O-])c1ccc[nH]c1=O	mol13085	O=C(O)c1ccc[nH]c1=O
6.80999994277954	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.5	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
8.97999954223633	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.98000001907349	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
10.1999998092651	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.96999979019165	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.90000009536743	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.55000019073486	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.63000011444092	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
9.0	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
8.65999984741211	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H](O)CC1	O=C([O-])[C@H]1CCC[C@H](O)CC1,O=C(O)[C@H]1CCC[C@H]([O-])CC1	mol33010	O=C(O)C1CCCC(O)CC1
5.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2ccccc2c1O	O=[N+]([O-])c1ccc2ccccc2c1[O-]	mol11287	O=[N+]([O-])c1ccc2ccccc2c1O
10.3000001907349	QSARToolbox	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
4.38000011444092	QSARToolbox	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.23000001907349	QSARToolbox	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.46000003814697	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
3.79999995231628	QSARToolbox	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
6.05000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
6.5	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
10.5	QSARToolbox	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.4799995422363	QSARToolbox	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
4.26000022888184	QSARToolbox	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.25	QSARToolbox	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
7.44999980926514	QSARToolbox	0	-1	Cc1cc[nH+]c(N=Cc2ccc([O-])cc2)n1,Cc1ccnc(N=Cc2ccc([O-])cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([O-])cc2)n1,Cc1ccnc(N=Cc2ccc(O)cc2)n1	Cc1ccnc(N=Cc2ccc([O-])cc2)n1	mol34170	Cc1ccnc(N=Cc2ccc(O)cc2)n1
7.36999988555908	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
9.72000026702881	QSARToolbox	-1	-2	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	O=C(N[O-])c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.40000009536743	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.42999982833862	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.32000017166138	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.38000011444092	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.32999992370606	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.40999984741211	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
9.56999969482422	QSARToolbox	-1	-2	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	O=C(N[O-])c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
4.17770004272461	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
11.1999998092651	QSARToolbox	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
11.210000038147	QSARToolbox	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1,O=C([O-])Cn1n[nH+]nc1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C([O-])Cn1nn[nH+]c1-c1ccc(Cl)cc1	O=C([O-])Cn1nnnc1-c1ccc(Cl)cc1,O=C(O)[CH-]n1nnnc1-c1ccc(Cl)cc1	mol26011	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C([O-])Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1	mol26018	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
5.26000022888184	QSARToolbox	0	-1	O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1	O=C([O-])c1cccc(CS(=O)(=O)C(F)(F)F)c1,O=C(O)c1cccc([CH-]S(=O)(=O)C(F)(F)F)c1	mol36712	O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1
4.84999990463257	QSARToolbox	0	-1	COCCC(=O)O	COCCC(=O)[O-]	mol22202	COCCC(=O)O
3.86999988555908	QSARToolbox	0	-1	CC(C)(C)C(=O)Oc1ccccc1C(=O)O	CC(C)(C)C(=O)Oc1ccccc1C(=O)[O-]	mol34268	CC(C)(C)C(=O)Oc1ccccc1C(=O)O
2.16000008583069	QSARToolbox	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
8.72999954223633	QSARToolbox	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
2.04999995231628	QSARToolbox	1	0	O=C(O)C[NH+](CCO)CC(=O)O	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	mol9806	O=C(O)CN(CCO)CC(=O)O
2.20000004768372	QSARToolbox	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
1.96000003814697	QSARToolbox	1	0	O=C(O)C[NH+](CCO)CC(=O)O	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	mol9806	O=C(O)CN(CCO)CC(=O)O
8.77999973297119	QSARToolbox	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
9.92000007629395	QSARToolbox	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
4.67999982833862	QSARToolbox	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
2.14000010490417	QSARToolbox	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
2.47000002861023	QSARToolbox	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
4.6399998664856	QSARToolbox	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
3.64000010490417	QSARToolbox	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.03999996185303	QSARToolbox	1	0	NC(=[OH+])N[C@H](C(=O)O)c1ccccc1,NC(=O)N[C@H](C(O)=[OH+])c1ccccc1	NC(=O)N[C@H](C(=O)O)c1ccccc1	mol29348	NC(=O)NC(C(=O)O)c1ccccc1
8.02999973297119	QSARToolbox	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
3.72000002861023	QSARToolbox	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.1100001335144	QSARToolbox	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.51999998092651	QSARToolbox	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
4.51000022888184	QSARToolbox	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
2.70000004768372	QSARToolbox	0	-1	S=C(S)Nc1ccccc1	S=C([S-])Nc1ccccc1,S=C(S)[N-]c1ccccc1	mol34419	S=C(S)Nc1ccccc1
3.60999989509583	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.0	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.17000007629395	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.03999996185303	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.0	QSARToolbox	0	-1	O=C(O)c1cnc(Cl)s1,O=C([O-])c1c[nH+]c(Cl)s1	O=C([O-])c1cnc(Cl)s1	mol13642	O=C(O)c1cnc(Cl)s1
8.75	QSARToolbox	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
4.88000011444092	QSARToolbox	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
3.96000003814697	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.07999992370606	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
7.94999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.80000019073486	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.69999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.710000038147	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
10.75	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.59999990463257	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
5.15999984741211	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.8900003433228	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
2.46000003814697	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.33999991416931	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.22000002861023	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.34999990463257	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
3.46000003814697	QSARToolbox	0	-1	CCC[P@@H](=O)O	CCC[P@@H](=O)[O-]	mol2240	CCC[P@@H](=O)O
4.8899998664856	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.84000015258789	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.94999980926514	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.63000011444092	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
2.23000001907349	QSARToolbox	0	-1	CCCCOC(=S)S	CCCCOC(=S)[S-]	mol9443	CCCCOC(=S)S
9.65999984741211	QSARToolbox	0	-1	OC(O)C(Cl)(Cl)Cl	[O-]C(O)C(Cl)(Cl)Cl	mol31177	OC(O)C(Cl)(Cl)Cl
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1cccc(I)c1	O=C([O-])COc1cccc(I)c1	mol21762	O=C(O)COc1cccc(I)c1
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
2.72000002861023	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.12999999523163	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.3400000333786	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
6.0	QSARToolbox	0	-1	O=S(=O)(Nc1[nH+]ccs1)c1ccc([O-])cc1,O=S(=O)([NH2+]c1nccs1)c1ccc([O-])cc1,O=S(=O)(Nc1nccs1)c1ccc(O)cc1	O=S(=O)(Nc1nccs1)c1ccc([O-])cc1,O=S(=O)([N-]c1nccs1)c1ccc(O)cc1	mol14557	O=S(=O)(Nc1nccs1)c1ccc(O)cc1
11.3800001144409	QSARToolbox	1	0	C[NH+]1CCc2cc3c(cc2[C@H]1O)OCO3	CN1CCc2cc3c(cc2[C@H]1O)OCO3	mol5193	CN1CCc2cc3c(cc2C1O)OCO3
11.6999998092651	QSARToolbox	0	-1	O=C(NCCCO)C(=S)NCCCO,O=C(NCCC[O-])C(=[SH+])NCCCO,O=C(NCCCO)C(=[SH+])NCCC[O-],O=C([N-]CCCO)C(=[SH+])NCCCO	O=C(NCCC[O-])C(=[SH+])NCCC[O-],O=C(NCCCO)C(=S)NCCC[O-],O=C(NCCC[O-])C(=S)NCCCO,O=C(NCCCO)C(=S)[N-]CCCO,O=C([N-]CCCO)C(=[SH+])NCCC[O-],O=C([N-]CCC[O-])C(=[SH+])NCCCO,O=C([N-]CCCO)C(=S)NCCCO	mol34341	O=C(NCCCO)C(=S)NCCCO
11.7299995422363	QSARToolbox	0	-1	O=C(NCCCO)C(=S)NCCCO,O=C(NCCC[O-])C(=[SH+])NCCCO,O=C(NCCCO)C(=[SH+])NCCC[O-],O=C([N-]CCCO)C(=[SH+])NCCCO	O=C(NCCC[O-])C(=[SH+])NCCC[O-],O=C(NCCCO)C(=S)NCCC[O-],O=C(NCCC[O-])C(=S)NCCCO,O=C(NCCCO)C(=S)[N-]CCCO,O=C([N-]CCCO)C(=[SH+])NCCC[O-],O=C([N-]CCC[O-])C(=[SH+])NCCCO,O=C([N-]CCCO)C(=S)NCCCO	mol34341	O=C(NCCCO)C(=S)NCCCO
1.71000003814697	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
1.9099999666214	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.5	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
8.35999965667725	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.52999973297119	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.2799997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.5299997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.82000005245209	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
8.89000034332275	QSARToolbox	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.88899993896484	QSARToolbox	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
9.97000026702881	QSARToolbox	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
3.55999994277954	QSARToolbox	0	-1	CC(C)[P@@H](=O)O	CC(C)[P@@H](=O)[O-]	mol1794	CC(C)[P@@H](=O)O
11.0500001907349	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.1400003433228	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
10.6999998092651	QSARToolbox	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O,O=C(O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	mol38598	O=C(O)C(O)C(O)C(O)C(O)C(=O)O
3.92000007629395	QSARToolbox	0	-1	[NH3+]c1ccc(Sc2ccc(Cl)cc2)c(C(=O)[O-])c1,Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1	Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)[O-])c1	mol34124	Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1
3.16000008583069	QSARToolbox	1	0	C[NH+](C)CC(=O)NCC(=O)O	C[NH+](C)CC(=O)NCC(=O)[O-],CN(C)CC(=O)NCC(=O)O	mol5371	CN(C)CC(=O)NCC(=O)O
1.60000002384186	QSARToolbox	1	0	[NH3+][C@@H](CC(F)(F)F)C(=O)O	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	mol5269	NC(CC(F)(F)F)C(=O)O
8.16899967193604	QSARToolbox	0	-1	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	N[C@@H](CC(F)(F)F)C(=O)[O-]	mol5269	NC(CC(F)(F)F)C(=O)O
3.3199999332428	QSARToolbox	0	-1	O=C1CC(=O)[C@@H](c2ccccc2)O1	O=C1[CH-]C(=O)[C@@H](c2ccccc2)O1,O=C1CC(=O)[C-](c2ccccc2)O1	mol38599	O=C1CC(=O)C(c2ccccc2)O1
5.07999992370606	QSARToolbox	0	-1	O=C([O-])c1cccc([NH+]=[NH+]c2ccc([O-])cc2)c1,O=C(O)c1cccc(N=Nc2ccc(O)cc2)c1,O=C([O-])c1cccc([NH+]=Nc2ccc(O)cc2)c1,O=C(O)c1cccc(N=[NH+]c2ccc([O-])cc2)c1,O=C(O)c1cccc([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc(N=[NH+]c2ccc(O)cc2)c1	O=C(O)c1cccc(N=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc(N=Nc2ccc(O)cc2)c1,O=C([O-])c1cccc(N=[NH+]c2ccc([O-])cc2)c1	mol34339	O=C(O)c1cccc(N=Nc2ccc(O)cc2)c1
8.94999980926514	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.68000030517578	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
10.539999961853	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])s1	O=C([O-])c1ccc([N+](=O)[O-])s1	mol9481	O=C(O)c1ccc([N+](=O)[O-])s1
3.51999998092651	QSARToolbox	0	-1	O=C([O-])C[NH2+]c1ccc([N+](=O)[O-])cc1,O=C(O)CNc1ccc([N+](=O)[O-])cc1	O=C([O-])CNc1ccc([N+](=O)[O-])cc1	mol23421	O=C(O)CNc1ccc([N+](=O)[O-])cc1
1.70000004768372	QSARToolbox	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
1.89999997615814	QSARToolbox	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
8.80000019073486	QSARToolbox	0	-1	CC(=NO)C(=O)CCl	CC(=N[O-])C(=O)CCl	mol9279	CC(=NO)C(=O)CCl
4.80000019073486	QSARToolbox	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.65999984741211	QSARToolbox	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.1199998855591	QSARToolbox	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.6000003814697	QSARToolbox	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.5100002288818	QSARToolbox	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
7.15000009536743	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.17999982833862	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.05000019073486	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.19999980926514	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
9.17000007629395	QSARToolbox	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
10.1000003814697	QSARToolbox	0	-1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	CC(C)(c1ccc([O-])cc1)c1ccc(O)cc1	mol38600	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
5.21000003814697	QSARToolbox	0	-1	C[C@H](C(N)=O)S(=O)(=O)NC(N)=O	C[C@H](C(N)=O)S(=O)(=O)[N-]C(N)=O	mol12899	CC(C(N)=O)S(=O)(=O)NC(N)=O
10.1999998092651	QSARToolbox	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
5.0	QSARToolbox	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
5.01000022888184	QSARToolbox	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
8.44999980926514	QSARToolbox	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
3.97000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.72000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.76999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.96499991416931	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.38000011444092	QSARToolbox	0	-1	C[C@H](SCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCS[C@H](C)C(=O)O)C(=O)[O-]	mol33041	CC(SCSC(C)C(=O)O)C(=O)O
3.58999991416931	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)O)c1C	Cc1cc(C)c(C(=O)[O-])c(C(C)(C)C(=O)O)c1C,Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)[O-])c1C	mol34133	Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)O)c1C
7.30999994277954	QSARToolbox	0	-1	O=C(Nc1ccc(Br)cc1)c1ccccc1O	O=C(Nc1ccc(Br)cc1)c1ccccc1[O-]	mol21703	O=C(Nc1ccc(Br)cc1)c1ccccc1O
9.6899995803833	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.02999973297119	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.90999984741211	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
11.3199996948242	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
12.3500003814697	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.18000030517578	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
6.1399998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])O)c1	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1	mol29042	O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
2.11999988555908	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.3199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.3400001525879	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
9.89999961853027	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.3400000333786	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.60000002384186	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(F)c(F)c1F	O=C([O-])c1ccc(F)c(F)c1F	mol21745	O=C(O)c1ccc(F)c(F)c1F
2.49000000953674	QSARToolbox	0	-1	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	CC(=O)OC(CC(=O)[O-])(CC(=O)O)C(=O)O,CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-]	mol33023	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(O)c(F)c1F	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
5.17000007629395	QSARToolbox	-1	-2	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	O=C([O-])c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
9.43000030517578	QSARToolbox	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
4.03000020980835	QSARToolbox	0	-1	C=C(CCC(=O)O)C(=O)O	C=C(CCC(=O)O)C(=O)[O-],C=C(CCC(=O)[O-])C(=O)O	mol33857	C=C(CCC(=O)O)C(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C([O-])c1c[nH+]c(Br)s1,O=C(O)c1cnc(Br)s1	O=C([O-])c1cnc(Br)s1	mol13644	O=C(O)c1cnc(Br)s1
4.32999992370606	QSARToolbox	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)o1	O=c1[n-]c(=O)n(-c2ccccc2)o1	mol38601	O=c1[nH]c(=O)n(-c2ccccc2)o1
3.08999991416931	QSARToolbox	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
5.96999979019165	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)c([O-])c(Cl)c1,O=C([O-])c1cc(Cl)c(O)c(Cl)c1	O=C([O-])c1cc(Cl)c([O-])c(Cl)c1	mol10044	O=C(O)c1cc(Cl)c(O)c(Cl)c1
5.51999998092651	QSARToolbox	0	-1	Oc1c(F)c(F)cc(F)c1F	[O-]c1c(F)c(F)cc(F)c1F	mol30563	Oc1c(F)c(F)cc(F)c1F
4.57000017166138	QSARToolbox	-1	-2	O=P([O-])(O)C[NH+](CP(=O)([O-])O)C1CCCCC1,O=P([O-])(O)CN(CP(=O)(O)O)C1CCCCC1,O=P(O)(O)[CH-]N(CP(=O)(O)O)C1CCCCC1,O=P([O-])([O-])C[NH+](CP(=O)(O)O)C1CCCCC1	O=P([O-])([O-])CN(CP(=O)(O)O)C1CCCCC1,O=P([O-])([O-])C[NH+](CP(=O)([O-])O)C1CCCCC1,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)C1CCCCC1,O=P([O-])(O)CN(CP(=O)([O-])O)C1CCCCC1,O=P(O)(O)[CH-]N(CP(=O)([O-])O)C1CCCCC1,O=P([O-])(O)[CH-]N(CP(=O)(O)O)C1CCCCC1	mol34287	O=P(O)(O)CN(CP(=O)(O)O)C1CCCCC1
6.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F	mol682	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
8.36999988555908	QSARToolbox	-1	-2	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
10.0500001907349	QSARToolbox	-2	-3	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	O=[As]([O-])([O-])c1ccc([O-])cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
3.89000010490417	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
1.10000002384186	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc2c(c1)NNC2,[O-]c1ccc2c(c1)[NH2+]NC2,[O-]c1ccc2c(c1)N[NH2+]C2	[O-]c1ccc2c(c1)NNC2	mol38602	Oc1ccc2c(c1)NNC2
3.39000010490417	QSARToolbox	1	0	CSCC[C@@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O,CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol38603	CSCCC(N)C(=O)NC(CC(C)C)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)C(=O)C(=O)C(=O)O	O=C([O-])C(=O)C(=O)C(=O)O	mol33956	O=C(O)C(=O)C(=O)C(=O)O
3.03999996185303	QSARToolbox	1	0	CN(CC(=O)O)C(=O)CNC(=O)CNC(=[OH+])CN,CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)C[NH3+],CN(CC(=O)O)C(=[OH+])CNC(=O)CNC(=O)CN,CN(CC(=O)O)C(=O)CNC(=[OH+])CNC(=O)CN,CN(CC(O)=[OH+])C(=O)CNC(=O)CNC(=O)CN	CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN,CN(CC(=O)[O-])C(=O)CNC(=O)CNC(=O)C[NH3+]	mol34153	CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN
5.09999990463257	QSARToolbox	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
3.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(S(=O)(=O)CCl)cc1	O=C([O-])c1ccc(S(=O)(=O)CCl)cc1,O=C(O)c1ccc(S(=O)(=O)[CH-]Cl)cc1	mol34000	O=C(O)c1ccc(S(=O)(=O)CCl)cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)CSc1cccc(F)c1	O=C([O-])CSc1cccc(F)c1	mol10749	O=C(O)CSc1cccc(F)c1
1.63999998569489	QSARToolbox	0	-1	CCCCNS(=O)(=O)O,CCCC[NH2+]S(=O)(=O)[O-]	CCCCNS(=O)(=O)[O-],CCCC[N-]S(=O)(=O)O	mol34418	CCCCNS(=O)(=O)O
1.87999999523163	QSARToolbox	0	-1	CCCCNS(=O)(=O)O,CCCC[NH2+]S(=O)(=O)[O-]	CCCCNS(=O)(=O)[O-],CCCC[N-]S(=O)(=O)O	mol34418	CCCCNS(=O)(=O)O
2.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	O=C1C=C(Sc2ccccc2)C(=O)C=C1O	O=C1C=C(Sc2ccccc2)C(=O)C=C1[O-]	mol34312	O=C1C=C(Sc2ccccc2)C(=O)C=C1O
4.40000009536743	QSARToolbox	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
3.26999998092651	QSARToolbox	1	0	O=C(O)CNC(=[OH+])CNC(=O)CNC(=O)[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=[OH+])[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=[OH+])CNC(=O)[C@@H]1CCCN1,O=C(CNC(=O)CNC(=O)[C@@H]1CCCN1)NCC(O)=[OH+]	O=C([O-])CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1	mol38604	O=C(O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1
8.59000015258789	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.85000002384186	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
1.69000005722046	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.60000038146973	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.6599999666214	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.63000011444092	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
6.34999990463257	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.38000011444092	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.21999979019165	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
3.72000002861023	QSARToolbox	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.66000008583069	QSARToolbox	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
0.850000023841858	QSARToolbox	0	-1	C[P@](=O)(O)F	[CH2-][P@](=O)(O)F	mol33832	CP(=O)(O)F
1.94000005722046	QSARToolbox	0	-1	C[P@](=O)(O)F	[CH2-][P@](=O)(O)F	mol33832	CP(=O)(O)F
8.69999980926514	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.72999954223633	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.8100004196167	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.48999977111816	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
3.64000010490417	QSARToolbox	0	-1	C[C@H](OC1CCCCC1)C(=O)O	C[C@H](OC1CCCCC1)C(=O)[O-]	mol22381	CC(OC1CCCCC1)C(=O)O
3.66000008583069	QSARToolbox	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.61999988555908	QSARToolbox	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)Nc1ccccc1	O=C([O-])CNC(=O)Nc1ccccc1,O=C(O)CNC(=O)[N-]c1ccccc1,O=C(O)C[N-]C(=O)Nc1ccccc1	mol34270	O=C(O)CNC(=O)Nc1ccccc1
3.27999997138977	QSARToolbox	0	-1	CSc1csc(C(=O)O)c1	CSc1csc(C(=O)[O-])c1	mol34156	CSc1csc(C(=O)O)c1
0.889999985694885	QSARToolbox	0	-1	O=P(O)(O)OC(CCl)CCl	O=P([O-])(O)OC(CCl)CCl	mol33991	O=P(O)(O)OC(CCl)CCl
3.64000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.5699999332428	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.15000009536743	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol13339	NC(=O)CCC(N)C(=O)NCC(=O)O
3.73000001907349	QSARToolbox	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
0.649999976158142	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.653999984264374	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
1.53999996185303	QSARToolbox	0	-1	O=P(O)(O)c1cccc(Br)c1	O=P([O-])(O)c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
4.36999988555908	QSARToolbox	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.82999992370606	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol33960	O=C(O)CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
7.32999992370606	QSARToolbox	-1	-2	[NH3+]c1ccc(P(=O)([O-])[O-])c(Cl)c1,Nc1ccc(P(=O)([O-])O)c(Cl)c1	Nc1ccc(P(=O)([O-])[O-])c(Cl)c1	mol28977	Nc1ccc(P(=O)(O)O)c(Cl)c1
7.59999990463257	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.40000009536743	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.59700012207031	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
2.30999994277954	QSARToolbox	0	-1	O=C1C=C(O)[C@H](I)O1	O=C1C=C([O-])[C@H](I)O1	mol33094	O=C1C=C(O)C(I)O1
10.6000003814697	QSARToolbox	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
12.5	QSARToolbox	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
9.97000026702881	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=NO)cc1	O=[N+]([O-])c1ccc(C=N[O-])cc1	mol32555	O=[N+]([O-])c1ccc(C=NO)cc1
1.85000002384186	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol2043	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
2.9300000667572	QSARToolbox	1	0	N[C@H](CO)C(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,N[C@H](C[OH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)O,N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(O)=[OH+]	N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol38605	NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
1.73000001907349	QSARToolbox	0	-1	O=C(O)[C@@](F)([N+](=O)[O-])C(F)(F)F	O=C([O-])[C@@](F)([N+](=O)[O-])C(F)(F)F	mol34215	O=C(O)C(F)([N+](=O)[O-])C(F)(F)F
13.3000001907349	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.6000003814697	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.2799997329712	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.25	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.5500001907349	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
3.40000009536743	QSARToolbox	0	-1	O=C(O)CSc1cccc([N+](=O)[O-])c1	O=C([O-])CSc1cccc([N+](=O)[O-])c1	mol10758	O=C(O)CSc1cccc([N+](=O)[O-])c1
1.94000005722046	QSARToolbox	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.8400000333786	QSARToolbox	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
10.6000003814697	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.86999988555908	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.6300001144409	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.92000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.3900003433228	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
9.09000015258789	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
3.33999991416931	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=[OH+],CC[C@H](C)[C@H](NC(=[OH+])[C@H](C)N)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	mol38606	CCC(C)C(NC(=O)C(C)N)C(=O)O
4.96000003814697	QSARToolbox	0	-1	O=C(O)CCC(=O)c1ccc2ccccc2c1	O=C([O-])CCC(=O)c1ccc2ccccc2c1	mol1334	O=C(O)CCC(=O)c1ccc2ccccc2c1
8.1899995803833	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.11999988555908	QSARToolbox	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.09999990463257	QSARToolbox	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.21000003814697	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.64000010490417	QSARToolbox	0	-1	O=C(O)CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1	O=C([O-])CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1,O=C(O)[CH-]O[C@@H]1CC[C@@H]2CCCC[C@H]2C1	mol33006	O=C(O)COC1CCC2CCCCC2C1
2.34999990463257	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
2.28999996185303	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.0699996948242	QSARToolbox	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
1.25	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
13.3999996185303	QSARToolbox	0	-1	Cc1ccc(S[C@H]2CC(=O)N2)cc1	Cc1ccc(S[C@H]2CC(=O)[N-]2)cc1	mol13810	Cc1ccc(SC2CC(=O)N2)cc1
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
2.74000000953674	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(C(=O)O)c1	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
5.11999988555908	QSARToolbox	-1	-2	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	CCOc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
4.36999988555908	QSARToolbox	0	-1	CCc1ccc(CC(=O)O)cc1	CCc1ccc(CC(=O)[O-])cc1	mol2418	CCc1ccc(CC(=O)O)cc1
2.50999999046326	QSARToolbox	0	-1	CCCS(=O)(=O)CCC(=O)O	CCCS(=O)(=O)CCC(=O)[O-]	mol34368	CCCS(=O)(=O)CCC(=O)O
3.70000004768372	QSARToolbox	0	-1	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl	O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl	mol439	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
4.76000022888184	QSARToolbox	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
7.25	QSARToolbox	0	-1	CCOC(=O)C(C#[NH+])=Cc1ccc([O-])c(O)c1,CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1,CCOC(=O)C(C#[NH+])=Cc1ccc(O)c([O-])c1	CCOC(=O)C(C#N)=Cc1ccc(O)c([O-])c1,CCOC(=O)C(C#[NH+])=Cc1ccc([O-])c([O-])c1,CCOC(=O)C(C#N)=Cc1ccc([O-])c(O)c1	mol38607	CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1
6.53000020980835	QSARToolbox	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
3.64000010490417	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
3.52999997138977	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
2.55999994277954	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.55599999427795	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
10.6800003051758	QSARToolbox	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Cl	O=C([O-])C=Cc1ccccc1Cl	mol33055	O=C(O)C=Cc1ccccc1Cl
4.23000001907349	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Cl	O=C([O-])C=Cc1ccccc1Cl	mol33055	O=C(O)C=Cc1ccccc1Cl
2.67000007629395	QSARToolbox	-1	-2	COc1ccc(Cl)c(C(=O)O)c1C(=O)[O-],COc1ccc(Cl)c(C(=O)[O-])c1C(=O)O	COc1ccc(Cl)c(C(=O)[O-])c1C(=O)[O-]	mol34157	COc1ccc(Cl)c(C(=O)O)c1C(=O)O
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12	O=C([O-])c1ccc([N+](=O)[O-])c2ccccc12	mol11545	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12
4.23000001907349	QSARToolbox	0	-1	O=C(O)CCP	O=C([O-])CCP	mol15849	O=C(O)CCP
8.97999954223633	QSARToolbox	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.0	QSARToolbox	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
4.3600001335144	QSARToolbox	0	-1	O=C(O)CCc1ccco1	O=C([O-])CCc1ccco1	mol12940	O=C(O)CCc1ccco1
3.54999995231628	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.5699999332428	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.5	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
10.8999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.9399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
7.86999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
4.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c2ccccc12	COc1ccc(C(=O)[O-])c2ccccc12	mol771	COc1ccc(C(=O)O)c2ccccc12
0.800000011920929	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=[OH+])n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=[OH+])[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2[OH2+])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	mol38608	Nc1ccn(C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)n1
8.10000038146973	QSARToolbox	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3000001907349	QSARToolbox	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
4.67999982833862	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)[C@H]2CC[C@@H]1C2	CC(=O)OCC1=C(C(=O)[O-])[C@H]2CC[C@@H]1C2	mol34143	CC(=O)OCC1=C(C(=O)O)C2CCC1C2
3.48000001907349	QSARToolbox	0	-1	CCOP(=O)(CC(=O)O)OCC	CCOP(=O)(CC(=O)[O-])OCC	mol9824	CCOP(=O)(CC(=O)O)OCC
3.29999995231628	QSARToolbox	0	-1	CCOP(=O)(CC(=O)O)OCC	CCOP(=O)(CC(=O)[O-])OCC	mol9824	CCOP(=O)(CC(=O)O)OCC
3.72000002861023	QSARToolbox	0	-1	Cc1cc(C(=O)O)c2ccccc2c1	Cc1cc(C(=O)[O-])c2ccccc2c1	mol2341	Cc1cc(C(=O)O)c2ccccc2c1
3.14000010490417	QSARToolbox	0	-1	O=C([O-])Cn1[nH+]nnc1-c1cccc(Br)c1,O=C([O-])Cn1n[nH+]nc1-c1cccc(Br)c1,O=C(O)Cn1nnnc1-c1cccc(Br)c1,O=C([O-])Cn1nn[nH+]c1-c1cccc(Br)c1	O=C(O)[CH-]n1nnnc1-c1cccc(Br)c1,O=C([O-])Cn1nnnc1-c1cccc(Br)c1	mol26042	O=C(O)Cn1nnnc1-c1cccc(Br)c1
2.29999995231628	QSARToolbox	1	0	N=C(N)SCC(O)=[OH+],NC(=[NH2+])SCC(=O)O	N=C(N)SCC(=O)O,NC(=[NH2+])SCC(=O)[O-]	mol33873	N=C(N)SCC(=O)O
11.8999996185303	QSARToolbox	0	-1	O[C@H](c1ccccc1)C(F)(F)F	[O-][C@H](c1ccccc1)C(F)(F)F	mol10519	OC(c1ccccc1)C(F)(F)F
2.96000003814697	QSARToolbox	0	-1	CCCCC(C(=O)O)C(=O)O	CCCC[C-](C(=O)O)C(=O)O,CCCCC(C(=O)[O-])C(=O)O	mol38609	CCCCC(C(=O)O)C(=O)O
6.30000019073486	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
8.52999973297119	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
11.6000003814697	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.7200002670288	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.5600004196167	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)Cc1ccccc1F	O=C([O-])Cc1ccccc1F	mol23276	O=C(O)Cc1ccccc1F
3.03999996185303	QSARToolbox	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
3.76999998092651	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc([N+](=O)[O-])cc1	O=[N+]([O-])[N-]c1ccc([N+](=O)[O-])cc1	mol23835	O=[N+]([O-])Nc1ccc([N+](=O)[O-])cc1
9.5	QSARToolbox	1	0	[NH3+]CCO	NCCO	mol854	NCCO
4.0	QSARToolbox	0	-1	O=C(O)Cc1ccccc1[N+](=O)[O-]	O=C([O-])Cc1ccccc1[N+](=O)[O-]	mol1278	O=C(O)Cc1ccccc1[N+](=O)[O-]
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
4.57999992370606	QSARToolbox	0	-1	O=Cc1ccc(O)c([N+](=O)[O-])c1	O=Cc1ccc([O-])c([N+](=O)[O-])c1	mol30572	O=Cc1ccc(O)c([N+](=O)[O-])c1
12.1000003814697	QSARToolbox	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
12.1300001144409	QSARToolbox	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
8.69999980926514	QSARToolbox	0	-1	CC(=O)OCC(=O)C(C)=NO	CC(=O)OCC(=O)C(C)=N[O-],CC(=O)O[CH-]C(=O)C(C)=NO	mol38610	CC(=O)OCC(=O)C(C)=NO
13.0	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
13.039999961853	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
6.69999980926514	QSARToolbox	-1	-2	N#CC(C#N)=NNc1ccccc1C(=O)[O-],N#CC(C#N)=N[N-]c1ccccc1C(=O)O	N#CC(C#N)=N[N-]c1ccccc1C(=O)[O-]	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
5.19999980926514	QSARToolbox	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
4.57000017166138	QSARToolbox	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
2.75	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.75399994850159	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
4.46999979019165	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
3.64000010490417	QSARToolbox	0	-1	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1	Cc1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1	mol33084	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
4.0	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
4.01000022888184	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
4.61999988555908	QSARToolbox	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol11507	COc1ccc(C2CC2C(=O)O)cc1
11.6000003814697	QSARToolbox	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
13.0	QSARToolbox	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(Br)c2ccccc12	O=C([O-])c1ccc(Br)c2ccccc12	mol11542	O=C(O)c1ccc(Br)c2ccccc12
4.80000019073486	QSARToolbox	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
6.0	QSARToolbox	0	-1	Cc1nc2cc(C(=O)O)ccc2[nH]1,Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1	Cc1nc2cc(C(=O)[O-])ccc2[nH]1,Cc1nc2cc(C(=O)O)ccc2[n-]1	mol13762	Cc1nc2cc(C(=O)O)ccc2[nH]1
6.0	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C1	O=C1[CH-]N(Cc2ccccc2)C(=O)C1,O=C1[CH-]C(=O)N(Cc2ccccc2)C1	mol38611	O=C1CC(=O)N(Cc2ccccc2)C1
8.09000015258789	QSARToolbox	0	-1	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O	CCC1(C2CCCC2)C(=O)[N-]C(=O)NC1=O	mol11616	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O
12.1999998092651	QSARToolbox	0	-1	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol1733	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1899995803833	QSARToolbox	0	-1	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol1733	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
3.5	QSARToolbox	0	-1	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O	O=C(CCl)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,O=C([CH-]Cl)N[C@@H](Cc1ccc(O)cc1)C(=O)O,O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],O=C(CCl)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol38612	O=C(CCl)NC(Cc1ccc(O)cc1)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CCCC(C)(CC(=O)O)CC(=O)O	CCCC(C)(CC(=O)[O-])CC(=O)O	mol32975	CCCC(C)(CC(=O)O)CC(=O)O
4.15999984741211	QSARToolbox	0	-1	O=C(O)Cc1cccc(I)c1	O=C([O-])Cc1cccc(I)c1	mol1257	O=C(O)Cc1cccc(I)c1
9.0	QSARToolbox	0	-1	O[C@@H](CS)[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)CS	mol9246	OC(CS)C(O)CS
9.78999996185303	QSARToolbox	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol9246	OC(CS)C(O)CS
9.26000022888184	QSARToolbox	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol9246	OC(CS)C(O)CS
2.53999996185303	QSARToolbox	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
2.54999995231628	QSARToolbox	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
8.19999980926514	QSARToolbox	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C[OH2+])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32644	CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21
3.84999990463257	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.92400002479553	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
6.19999980926514	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.13000011444092	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.1100001335144	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
3.3199999332428	QSARToolbox	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
7.6399998664856	QSARToolbox	0	-1	Oc1ccc(Br)cc1Cl	[O-]c1ccc(Br)cc1Cl	mol9856	Oc1ccc(Br)cc1Cl
4.13000011444092	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.12599992752075	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.11999988555908	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.1399998664856	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
7.84000015258789	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.67999982833862	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.84999990463257	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
8.01000022888184	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.73999977111816	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
4.69999980926514	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.8600001335144	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.69000005722046	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.5	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.78999996185303	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.26000022888184	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.90999984741211	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.25	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.75	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.80000019073486	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
6.92999982833862	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
2.45000004768372	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.47000002861023	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
3.79999995231628	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.49000000953674	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.52999997138977	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.32999992370605	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.29999995231628	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
4.09999990463257	QSARToolbox	0	-1	Nc1cccc(OS(=O)(=O)O)c1,[NH3+]c1cccc(OS(=O)(=O)[O-])c1	Nc1cccc(OS(=O)(=O)[O-])c1	mol34338	Nc1cccc(OS(=O)(=O)O)c1
11.5	QSARToolbox	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.4799995422363	QSARToolbox	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
12.2399997711182	QSARToolbox	0	-1	OCCC(Cl)(Cl)Cl	[O-]CCC(Cl)(Cl)Cl	mol38613	OCCC(Cl)(Cl)Cl
7.84999990463257	QSARToolbox	0	-1	O=C1C=CC(=O)c2c(O)ccc(O)c21	O=C1C=CC(=O)c2c(O)ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
8.19999980926514	QSARToolbox	0	-1	O=C1C=CC(=O)c2c(O)ccc(O)c21	O=C1C=CC(=O)c2c(O)ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
10.6999998092651	QSARToolbox	-1	-2	O=C1C=CC(=O)c2c(O)ccc([O-])c21	O=C1C=CC(=O)c2c([O-])ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
10.6000003814697	QSARToolbox	-1	-2	O=C1C=CC(=O)c2c(O)ccc([O-])c21	O=C1C=CC(=O)c2c([O-])ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
3.76999998092651	QSARToolbox	0	-1	CC(I)=CC(=O)O	CC(I)=CC(=O)[O-]	mol9172	CC(I)=CC(=O)O
4.30000019073486	QSARToolbox	0	-1	CC(=O)Nc1ccc(C(=O)O)cc1	CC(=O)Nc1ccc(C(=O)[O-])cc1	mol21734	CC(=O)Nc1ccc(C(=O)O)cc1
3.17000007629395	QSARToolbox	0	-1	O=C(O)COc1ccccc1I	O=C([O-])COc1ccccc1I	mol21763	O=C(O)COc1ccccc1I
4.30000019073486	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.32000017166138	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.3899998664856	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
7.63000011444092	QSARToolbox	0	-1	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc(O)c12,O=c1c(-c2ccc([O-])cc2)coc2cc(O)cc(O)c12,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc([O-])c12	mol38614	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
3.25999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(I)c1	O=C(O)[C-](O)c1cccc(I)c1,O=C(O)[C@@H]([O-])c1cccc(I)c1,O=C([O-])[C@@H](O)c1cccc(I)c1	mol33063	O=C(O)C(O)c1cccc(I)c1
11.3000001907349	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.3100004196167	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.86999988555908	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
3.5699999332428	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.39000010490417	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.75	QSARToolbox	0	-1	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1	CC(=O)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1	mol15262	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
4.67999982833862	QSARToolbox	0	-1	CCOP(=O)(CCCCC(=O)O)OCC	CCOP(=O)([CH-]CCCC(=O)O)OCC,CCOP(=O)(CCCCC(=O)[O-])OCC	mol34429	CCOP(=O)(CCCCC(=O)O)OCC
3.90000009536743	QSARToolbox	0	-1	Cc1nc(C(=O)O)cs1,Cc1[nH+]c(C(=O)[O-])cs1	Cc1nc(C(=O)[O-])cs1	mol13651	Cc1nc(C(=O)O)cs1
1.89999997615814	QSARToolbox	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
3.97000002861023	QSARToolbox	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.34999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.35999989509583	QSARToolbox	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C([O-])C[NH+](CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol34441	O=C(O)CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
3.97000002861023	QSARToolbox	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol9994	CC1(C(=O)O)CC1(C)C(=O)O
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1O	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
10.3000001907349	QSARToolbox	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
4.69999980926514	QSARToolbox	0	-1	CC(C)=C=CC(C)(C)C(=O)O	CC(C)=C=CC(C)(C)C(=O)[O-]	mol14044	CC(C)=C=CC(C)(C)C(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]1c1ccccc1	O=C([O-])[C@H]1C[C@H]1c1ccccc1	mol32270	O=C(O)C1CC1c1ccccc1
4.44000005722046	QSARToolbox	0	-1	Cc1cccc(C=CC(=O)O)c1	Cc1cccc(C=CC(=O)[O-])c1	mol31892	Cc1cccc(C=CC(=O)O)c1
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS,COC(=[OH+])[C@@H](N)CS,COC(=[OH+])[C@@H]([NH3+])C[S-]	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS
9.82999992370606	QSARToolbox	0	-1	OCc1cccc(O)c1	[O-]c1cccc(CO)c1	mol9969	OCc1cccc(O)c1
1.88999998569489	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
1.29999995231628	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
8.69999980926514	QSARToolbox	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
9.5	QSARToolbox	0	-1	CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CCOC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol844	CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
4.92000007629395	QSARToolbox	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.3199999332428	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
5.40000009536743	QSARToolbox	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9141	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
2.21000003814697	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.40000009536743	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
1.79999995231628	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C(O)[C@H]1CCc2ccccc2O1	O=C([O-])[C@H]1CCc2ccccc2O1	mol13732	O=C(O)C1CCc2ccccc2O1
4.21000003814697	QSARToolbox	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
4.15999984741211	QSARToolbox	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.28999996185303	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.50999999046326	QSARToolbox	0	-1	CCCC(CC)(CC(=O)O)CC(=O)O	CCCC(CC)(CC(=O)[O-])CC(=O)O	mol32976	CCCC(CC)(CC(=O)O)CC(=O)O
13.5	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.34999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32800006866455	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.20000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.5	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6499996185303	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.09999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.70000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.79999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.89999997615814	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.27999997138977	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.29999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6999998092651	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.36999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32999992370605	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.4300000667572	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.11999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.3199999332428	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
0.5	QSARToolbox	2	1	NC(=[OH+])c1ccc[nH+]c1	NC(=O)c1ccc[nH+]c1	mol3644	NC(=O)c1cccnc1
2.99000000953674	QSARToolbox	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
3.0	QSARToolbox	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.84000015258789	QSARToolbox	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
4.67999982833862	QSARToolbox	0	-1	CC(C)(C)Oc1ccc(C(=O)O)cc1	CC(C)(C)Oc1ccc(C(=O)[O-])cc1	mol38615	CC(C)(C)Oc1ccc(C(=O)O)cc1
12.8999996185303	QSARToolbox	0	-1	COC(=O)CC(=O)OC	COC(=O)[CH-]C(=O)OC	mol27415	COC(=O)CC(=O)OC
3.8199999332428	QSARToolbox	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
3.89000010490417	QSARToolbox	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
1.91999995708466	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
1.82000005245209	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
9.72999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
3.42000007629395	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(=O)O)cc1	COc1ccc([C@@H](O)C(=O)[O-])cc1	mol10889	COc1ccc(C(O)C(=O)O)cc1
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccsc1	O=C([O-])Cc1ccsc1	mol13558	O=C(O)Cc1ccsc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(F)cc1	O=C([O-])[C@H](O)c1ccc(F)cc1	mol10564	O=C(O)C(O)c1ccc(F)cc1
6.78999996185303	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)I	[NH-]S(=O)(=O)C(F)(F)I	mol12498	NS(=O)(=O)C(F)(F)I
3.74000000953674	QSARToolbox	0	-1	Nc1ccc2cc(S(=O)(=O)O)ccc2c1,[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1	Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1	mol5292	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
3.65000009536743	QSARToolbox	0	-1	CCCSC1=CC(=O)C(O)=CC1=O	CCCSC1=CC(=O)C([O-])=CC1=O	mol34316	CCCSC1=CC(=O)C(O)=CC1=O
7.05000019073486	QSARToolbox	0	-1	COc1ccc([C@@H](C)C(=O)O)cc1	COc1ccc([C@@H](C)C(=O)[O-])cc1	mol23355	COc1ccc(C(C)C(=O)O)cc1
2.99000000953674	QSARToolbox	1	0	OC(=[OH+])CNc1cccc2cccnc12,O=C([O-])C[NH2+]c1cccc2ccc[nH+]c12,O=C(O)C[NH2+]c1cccc2cccnc12,O=C(O)CNc1cccc2ccc[nH+]c12	O=C([O-])CNc1cccc2ccc[nH+]c12,O=C([O-])C[NH2+]c1cccc2cccnc12,O=C(O)CNc1cccc2cccnc12	mol34324	O=C(O)CNc1cccc2cccnc12
3.69000005722046	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
5.67000007629395	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.45000004768372	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
4.82000017166138	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.82999992370606	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.92000007629395	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
6.34999990463257	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
2.82999992370605	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
2.42000007629395	QSARToolbox	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O,N[C@@H](CCC(F)(F)F)C(O)=[OH+]	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
8.91600036621094	QSARToolbox	0	-1	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	N[C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
2.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O,N[C@@H](CCC(F)(F)F)C(O)=[OH+]	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
10.1999998092651	QSARToolbox	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
10.210000038147	QSARToolbox	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
4.03999996185303	QSARToolbox	0	-1	CC(C)(C#N)CC(=O)O	CC(C)(C#N)CC(=O)[O-]	mol13504	CC(C)(C#N)CC(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
4.78999996185303	QSARToolbox	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
11.8000001907349	QSARToolbox	0	-1	CC(C)(C)C(=O)CC(=O)C(C)(C)C	CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C	mol13683	CC(C)(C)C(=O)CC(=O)C(C)(C)C
11.7700004577637	QSARToolbox	0	-1	CC(C)(C)C(=O)CC(=O)C(C)(C)C	CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C	mol13683	CC(C)(C)C(=O)CC(=O)C(C)(C)C
7.40000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
2.0699999332428	QSARToolbox	0	-1	COC(=S)S	COC(=S)[S-]	mol8943	COC(=S)S
13.0	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
13.039999961853	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
2.73000001907349	QSARToolbox	2	1	C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O	C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol32470	CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
5.30999994277954	QSARToolbox	0	-1	O=C(O)CCP(=O)(c1ccccc1)c1ccccc1	O=C(O)C[CH-]P(=O)(c1ccccc1)c1ccccc1,O=C([O-])CCP(=O)(c1ccccc1)c1ccccc1	mol34345	O=C(O)CCP(=O)(c1ccccc1)c1ccccc1
2.11999988555908	QSARToolbox	0	-1	O=C(O)Cn1ncnn1,O=C([O-])Cn1nnc[nH+]1,O=C([O-])Cn1ncn[nH+]1,O=C([O-])Cn1nc[nH+]n1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
2.23000001907349	QSARToolbox	0	-1	O=C1C=C(O)[C@@H](Br)O1	O=C1C=C([O-])[C@@H](Br)O1	mol33093	O=C1C=C(O)C(Br)O1
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1F	O=C([O-])[C@H](O)c1ccccc1F	mol10563	O=C(O)C(O)c1ccccc1F
10.460000038147	QSARToolbox	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
1.79999995231628	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
1.5	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
6.53000020980835	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)Br	[NH-]S(=O)(=O)C(F)(F)Br	mol12499	NS(=O)(=O)C(F)(F)Br
8.72000026702881	QSARToolbox	0	-1	Oc1ccc(Br)c2ccccc12	[O-]c1ccc(Br)c2ccccc12	mol11278	Oc1ccc(Br)c2ccccc12
8.27999973297119	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc(C)cc1	mol34112	COC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1
9.0	QSARToolbox	0	-1	O=C(NO)[C@H](CO)c1ccccc1	O=C(N[O-])[C@H](CO)c1ccccc1	mol11050	O=C(NO)C(CO)c1ccccc1
12.1000003814697	QSARToolbox	0	-1	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	CC1(C)[N-]C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	mol34120	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
12.1099996566772	QSARToolbox	0	-1	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	CC1(C)[N-]C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	mol34120	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1C(=O)O	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
4.34999990463257	QSARToolbox	-1	-2	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	O=C([O-])c1cccc(Br)c1C(=O)[O-]	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
4.40000009536743	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.34000015258789	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.96999979019165	QSARToolbox	0	-1	O=C(O)c1nccc2ccccc12,O=C([O-])c1[nH+]ccc2ccccc12	O=C([O-])c1nccc2ccccc12	mol11282	O=C(O)c1nccc2ccccc12
12.3999996185303	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(Cl)(Cl)Cl)cc1	CN(C)c1ccc([C@H]([O-])C(Cl)(Cl)Cl)cc1	mol34445	CN(C)c1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.4200000762939	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(Cl)(Cl)Cl)cc1	CN(C)c1ccc([C@H]([O-])C(Cl)(Cl)Cl)cc1	mol34445	CN(C)c1ccc(C(O)C(Cl)(Cl)Cl)cc1
2.5	QSARToolbox	0	-1	CCC(=O)C(=O)O	CCC(=O)C(=O)[O-]	mol9127	CCC(=O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	mol11764	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
2.28999996185303	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.54999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.65999984741211	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.22999954223633	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.82999992370606	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
6.92000007629395	QSARToolbox	0	-1	CC(C)CCc1ccc([C@H](C)C(=O)O)cc1	CC(C)CCc1ccc([C@H](C)C(=O)[O-])cc1,C[C-](C(=O)O)c1ccc(CCC(C)C)cc1	mol34444	CC(C)CCc1ccc(C(C)C(=O)O)cc1
7.98999977111816	QSARToolbox	0	-1	Cc1cc(C)c(O)c([N+](=O)[O-])c1	Cc1cc(C)c([O-])c([N+](=O)[O-])c1	mol12699	Cc1cc(C)c(O)c([N+](=O)[O-])c1
4.80000019073486	QSARToolbox	0	-1	C=C(CCCC)C(=O)O	C=C(CCCC)C(=O)[O-]	mol10003	C=C(CCCC)C(=O)O
2.61999988555908	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.61899995803833	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
3.22000002861023	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc(Br)c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc(Br)c2)n1,O=C([O-])Cn1nc(-c2cccc(Br)c2)n[nH+]1,O=C([O-])Cn1nnc(-c2cccc(Br)c2)[nH+]1	O=C([O-])Cn1nnc(-c2cccc(Br)c2)n1,O=C(O)[CH-]n1nnc(-c2cccc(Br)c2)n1	mol26041	O=C(O)Cn1nnc(-c2cccc(Br)c2)n1
7.38000011444092	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.40000009536743	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.5	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
9.84000015258789	QSARToolbox	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.92000007629395	QSARToolbox	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
4.15000009536743	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.0	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
5.0	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.57000017166138	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
9.69999980926514	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@H](O)c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H](O)c1cccc([N+](=O)[O-])c1	mol13296	O=C(O)C(O)c1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	0	-1	COc1ccc(NC(=O)C(=O)O)cc1	COc1ccc(NC(=O)C(=O)[O-])cc1	mol23416	COc1ccc(NC(=O)C(=O)O)cc1
11.6999998092651	QSARToolbox	0	-1	C[C@@H]1CC(=O)NC(=O)N1C	C[C@@H]1CC(=O)[N-]C(=O)N1C	mol34138	CC1CC(=O)NC(=O)N1C
11.710000038147	QSARToolbox	0	-1	C[C@@H]1CC(=O)NC(=O)N1C	C[C@@H]1CC(=O)[N-]C(=O)N1C	mol34138	CC1CC(=O)NC(=O)N1C
1.37000000476837	QSARToolbox	0	-1	O=C(O)c1c(Br)cccc1[N+](=O)[O-]	O=C([O-])c1c(Br)cccc1[N+](=O)[O-]	mol1045	O=C(O)c1c(Br)cccc1[N+](=O)[O-]
9.14999961853027	QSARToolbox	0	-1	OC(O)C(c1ccccc1)c1ccccc1	[O-]C(O)C(c1ccccc1)c1ccccc1	mol34165	OC(O)C(c1ccccc1)c1ccccc1
2.77999997138977	QSARToolbox	0	-1	O=C(O)c1cc(O)nc(O)c1,O=C([O-])c1cc(O)[nH+]c(O)c1	O=C([O-])c1cc(O)nc(O)c1,O=C(O)c1cc([O-])nc(O)c1	mol33744	O=C(O)c1cc(O)nc(O)c1
4.19999980926514	QSARToolbox	0	-1	CCCOc1cccc(C(=O)O)c1	CCCOc1cccc(C(=O)[O-])c1	mol2386	CCCOc1cccc(C(=O)O)c1
1.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)C=Cc1ccc(Br)cc1	O=C([O-])C(=O)C=Cc1ccc(Br)cc1	mol38616	O=C(O)C(=O)C=Cc1ccc(Br)cc1
12.8999996185303	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
13.1800003051758	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
12.8900003433228	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
6.82000017166138	QSARToolbox	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.19000005722046	QSARToolbox	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Cl)c1	O=C([O-])CS(=O)(=O)c1cccc(Cl)c1	mol10764	O=C(O)CS(=O)(=O)c1cccc(Cl)c1
4.23999977111816	QSARToolbox	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
2.71000003814697	QSARToolbox	1	0	N[C@@H](CC[OH2+])C(=O)O,N[C@@H](CCO)C(O)=[OH+],[NH3+][C@@H](CCO)C(=O)O	[NH3+][C@@H](CCO)C(=O)[O-],N[C@@H](CCO)C(=O)O	mol38617	NC(CCO)C(=O)O
14.0	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.8000001907349	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.1000003814697	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.039999961853	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.3999996185303	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
3.21000003814697	QSARToolbox	0	-1	N#C[C@]12C[C@](C(=O)O)(C1)C2	N#C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22265	N#CC12CC(C(=O)O)(C1)C2
6.21000003814697	QSARToolbox	0	-1	Oc1c(Cl)cc(Br)cc1Cl	[O-]c1c(Cl)cc(Br)cc1Cl	mol2011	Oc1c(Cl)cc(Br)cc1Cl
2.59999990463257	QSARToolbox	0	-1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol2349	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1
8.27999973297119	QSARToolbox	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccccc12	O=c1cc(-c2ccc([O-])cc2)oc2ccccc12	mol14807	O=c1cc(-c2ccc(O)cc2)oc2ccccc12
4.48999977111816	QSARToolbox	0	-1	CC=Cc1ccc(C(=O)O)cc1	CC=Cc1ccc(C(=O)[O-])cc1	mol11197	CC=Cc1ccc(C(=O)O)cc1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.88000011444092	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
7.42999982833862	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.57999992370606	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.92000007629395	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.94000005722046	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96999979019165	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.3100004196167	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.98000001907349	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.80999994277954	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
9.26000022888184	QSARToolbox	0	-1	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	[O-]c1ncccc1O,[O-]c1cccnc1O	mol6465	Oc1cccnc1O
11.7200002670288	QSARToolbox	-1	-2	[O-]c1ncccc1O,[O-]c1cccnc1O	[O-]c1cccnc1[O-]	mol6465	Oc1cccnc1O
0.219999998807907	QSARToolbox	1	0	Oc1ccc[nH+]c1O	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	mol6465	Oc1cccnc1O
9.0	QSARToolbox	0	-1	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	[O-]c1ncccc1O,[O-]c1cccnc1O	mol6465	Oc1cccnc1O
2.21000003814697	QSARToolbox	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
9.65999984741211	QSARToolbox	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
2.13000011444092	QSARToolbox	2	1	NCCCC[C@H]([NH2+]O)C(O)=[OH+],[NH3+]CCCC[C@H](NO)C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+]O)C(=O)O	NCCCC[C@H](NO)C(O)=[OH+],NCCCC[C@H]([NH2+]O)C(=O)O,[NH3+]CCCC[C@H](NO)C(=O)O,[NH3+]CCCC[C@H]([NH2+]O)C(=O)[O-]	mol38618	NCCCCC(NO)C(=O)O
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.4300000667572	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
1.8400000333786	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
2.99000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.37999999523163	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.79999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
2.71000003814697	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
1.87000000476837	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
1.02999997138977	QSARToolbox	0	-1	CC(C)COP(=O)(O)OCC(C)C	CC(C)COP(=O)([O-])OCC(C)C	mol33872	CC(C)COP(=O)(O)OCC(C)C
4.23999977111816	QSARToolbox	0	-1	Cc1cc(C(=O)O)cs1	Cc1cc(C(=O)[O-])cs1	mol13559	Cc1cc(C(=O)O)cs1
5.40000009536743	QSARToolbox	0	-1	CC[Si](C)(C)CC(=O)O	CC[Si](C)(C)CC(=O)[O-]	mol13480	CC[Si](C)(C)CC(=O)O
4.63000011444092	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([NH+]=Nc2ccc([O-])cc2)c1,O=C(O)c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1,O=C(O)c1ccc(Cl)c(N=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=Nc2ccc(O)cc2)c1,O=C([O-])c1ccc(Cl)c(N=[NH+]c2ccc(O)cc2)c1	O=C(O)c1ccc(Cl)c(N=Nc2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c(N=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1	mol34323	O=C(O)c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1
7.3899998664856	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)ccc12	O=c1cc(-c2ccccc2)oc2cc([O-])ccc12	mol14805	O=c1cc(-c2ccccc2)oc2cc(O)ccc12
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cc(F)c(F)cc1F	O=C([O-])c1cc(F)c(F)cc1F	mol21739	O=C(O)c1cc(F)c(F)cc1F
2.97000002861023	QSARToolbox	-1	-2	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)O)c1,Cc1cc(C(=O)O)c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)O)c1	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)O)c1	mol34422	Cc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
14.1499996185303	QSARToolbox	-2	-3	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)O)c1	Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)[O-])c1	mol34422	Cc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
8.8100004196167	QSARToolbox	0	-1	Oc1cc(I)c2ccccc2c1	[O-]c1cc(I)c2ccccc2c1	mol11281	Oc1cc(I)c2ccccc2c1
3.29999995231628	QSARToolbox	0	-1	O=C([O-])c1csc(Cl)[nH+]1,O=C(O)c1csc(Cl)n1	O=C([O-])c1csc(Cl)n1	mol13643	O=C(O)c1csc(Cl)n1
2.58999991416931	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.60999989509583	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
8.48999977111816	QSARToolbox	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
15.5	QSARToolbox	0	-1	C=C(C)CO	C=C(C)C[O-]	mol33802	C=C(C)CO
15.5200004577637	QSARToolbox	0	-1	C=C(C)CO	C=C(C)C[O-]	mol33802	C=C(C)CO
2.79999995231628	QSARToolbox	0	-1	Cc1ccc(NC(=S)S)cc1	Cc1ccc([N-]C(=S)S)cc1,Cc1ccc(NC(=S)[S-])cc1	mol34423	Cc1ccc(NC(=S)S)cc1
8.10999965667725	QSARToolbox	0	-1	CCCOC(=O)c1cc(O)c(O)c(O)c1	CCCOC(=O)c1cc(O)c([O-])c(O)c1,CCCOC(=O)c1cc([O-])c(O)c(O)c1	mol38619	CCCOC(=O)c1cc(O)c(O)c(O)c1
7.71000003814697	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.44000005722046	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.69999980926514	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
0.850000023841858	QSARToolbox	0	-1	O=C(O)c1cccc(OP(=O)(O)O)c1	O=C(O)c1cccc(OP(=O)([O-])O)c1,O=C([O-])c1cccc(OP(=O)(O)O)c1	mol10171	O=C(O)c1cccc(OP(=O)(O)O)c1
3.33999991416931	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
5.05000019073486	QSARToolbox	0	-1	C[C@@H](C[Si](C)(C)CCCCl)C(=O)O	C[C@@H](C[Si](C)(C)CCCCl)C(=O)[O-]	mol13685	CC(C[Si](C)(C)CCCCl)C(=O)O
4.05999994277954	QSARToolbox	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
12.6999998092651	QSARToolbox	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=[OH+]	[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol35082	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
8.35000038146973	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35082	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
11.5	QSARToolbox	0	-1	COO	CO[O-]	mol8900	COO
8.81999969482422	QSARToolbox	0	-1	O=C1NC(=O)C2(CCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCC2)C(=O)N1	mol31812	O=C1NC(=O)C2(CCC2)C(=O)N1
9.51000022888184	QSARToolbox	0	-1	CCOC(=O)C=C(C)O	CCOC(=O)C=C(C)[O-]	mol31882	CCOC(=O)C=C(C)O
8.10999965667725	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.6700000762939	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.03999996185303	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.3800001144409	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.89999961853027	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.73999977111816	QSARToolbox	0	-1	O=C(c1ccccc1)c1ccc(O)c(O)c1	O=C(c1ccccc1)c1ccc(O)c([O-])c1,O=C(c1ccccc1)c1ccc([O-])c(O)c1	mol14531	O=C(c1ccccc1)c1ccc(O)c(O)c1
4.28000020980835	QSARToolbox	0	-1	OC(=[OH+])[C@H]([S-])c1ccccc1,O=C(O)[C@H](S)c1ccccc1	O=C([O-])[C@H](S)c1ccccc1,O=C(O)[C@H]([S-])c1ccccc1,O=C(O)[C-](S)c1ccccc1	mol38620	O=C(O)C(S)c1ccccc1
2.08999991416931	QSARToolbox	1	0	N[C@H](C[C@H](O)C(=O)O)C(O)=[OH+],[NH3+][C@H](C[C@H](O)C(=O)O)C(=O)O,N[C@H](C[C@H]([OH2+])C(=O)O)C(=O)O,N[C@H](C[C@H](O)C(O)=[OH+])C(=O)O	[NH3+][C@H](C[C@H](O)C(=O)O)C(=O)[O-],[NH3+][C@H](C[C@H](O)C(=O)[O-])C(=O)O,N[C@H](C[C@H](O)C(=O)O)C(=O)O	mol38621	NC(CC(O)C(=O)O)C(=O)O
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.80999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.88000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.10999989509583	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1ccccc1,O=C([O-])Cn1[nH+]nnc1-c1ccccc1,O=C([O-])Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1nn[nH+]c1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
4.03999996185303	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01000022888184	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.40000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.99000000953674	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.19999980926514	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.90000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.03000020980835	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.79999995231628	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.07999992370606	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.98000001907349	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
12.6000003814697	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.2799997329712	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.5	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01999998092651	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
9.27999973297119	QSARToolbox	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
3.22000002861023	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.23000001907349	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.25999999046326	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.73999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.29999995231628	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.10999965667725	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.24000000953674	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.5	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.19999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.09000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.06999969482422	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.90999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.76000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.19000005722046	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.28999996185303	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
4.05000019073486	QSARToolbox	1	0	[NH3+]CC(=O)CCC(=O)O	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
8.19999980926514	QSARToolbox	0	-1	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	NCC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
4.0	QSARToolbox	1	0	[NH3+]CC(=O)CCC(=O)O	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
1.5	QSARToolbox	0	-1	O=C(O)c1c(Cl)ccc(Cl)c1Cl	O=C([O-])c1c(Cl)ccc(Cl)c1Cl	mol2263	O=C(O)c1c(Cl)ccc(Cl)c1Cl
11.8000001907349	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])cc1	mol14662	Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)O)cc1
7.0	QSARToolbox	0	-1	CCOC(=O)[C@H](I)C(C)=O	[CH2-]C(=O)[C@@H](I)C(=O)OCC,CCOC(=O)[C-](I)C(C)=O	mol34371	CCOC(=O)C(I)C(C)=O
3.26999998092651	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
8.44999980926514	QSARToolbox	0	-1	O=C(NO)c1ccoc1	O=C([N-]O)c1ccoc1,O=C(N[O-])c1ccoc1	mol38622	O=C(NO)c1ccoc1
5.40000009536743	QSARToolbox	0	-1	Sc1ccc2ccccc2c1	[S-]c1ccc2ccccc2c1	mol28216	Sc1ccc2ccccc2c1
4.38000011444092	QSARToolbox	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.2700004577637	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.3800001144409	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
5.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
6.57999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
3.72000002861023	QSARToolbox	0	-1	O=C(O)Cc1ccco1	O=C([O-])Cc1ccco1	mol13573	O=C(O)Cc1ccco1
8.64999961853027	QSARToolbox	0	-1	O=CC(=O)NO	O=CC(=O)[N-]O,O=CC(=O)N[O-]	mol38623	O=CC(=O)NO
10.4300003051758	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.57999992370605	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.29999995231628	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.20000004768372	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.6899995803833	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.4499998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.04999995231628	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
11.8000001907349	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.1999998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.5799999237061	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.09999990463257	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.6999998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.5699996948242	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.1300001144409	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
11.1499996185303	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
1.25999999046326	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.34999990463257	QSARToolbox	0	-1	CC(C)CCOP(=O)(O)O	CC(C)CCOP(=O)([O-])O	mol33864	CC(C)CCOP(=O)(O)O
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	mol10021	O=C(O)C1(O)CC(O)C(O)C(O)C1
9.02000045776367	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.11999988555908	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.0	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.07999992370606	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.9399995803833	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.78999996185303	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
10.6400003433228	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.84000015258789	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.77999973297119	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.13000011444092	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.11900043487549	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.76000022888184	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
3.17000007629395	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.11999988555908	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.10999989509583	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
2.91000008583069	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.34999990463257	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
1.80999994277954	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)c(Br)c1	Cc1ccc(P(=O)([O-])O)c(Br)c1	mol33105	Cc1ccc(P(=O)(O)O)c(Br)c1
1.73000001907349	QSARToolbox	0	-1	O=C1C(O)=C(F)C(=O)C(F)=C1F	O=C1C([O-])=C(F)C(=O)C(F)=C1F	mol34218	O=C1C(O)=C(F)C(=O)C(F)=C1F
9.94999980926514	QSARToolbox	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
9.8100004196167	QSARToolbox	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11999988555908	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
2.59999990463257	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.86999988555908	QSARToolbox	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.73000001907349	QSARToolbox	0	-1	O=P1(O)CCCCC1	O=P1([O-])CCCCC1	mol12341	O=P1(O)CCCCC1
3.96000003814697	QSARToolbox	0	-1	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1	Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1	mol30	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
9.38000011444092	QSARToolbox	0	-1	CCOCCS	CCOCC[S-]	mol448	CCOCCS
2.51999998092651	QSARToolbox	0	-1	N[C@H](CCP(=O)(O)O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])O)C(=O)O,[NH3+][C@H](CCP(=O)(O)O)C(=O)[O-]	N[C@H](CCP(=O)([O-])O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])[O-])C(=O)O,N[C@H](CCP(=O)(O)O)C(=O)[O-],N[C@H](C[CH-]P(=O)(O)O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])O)C(=O)[O-]	mol34319	NC(CCP(=O)(O)O)C(=O)O
2.0	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	mol12712	Cn1cncc1CC(N)C(=O)O
1.91999995708466	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	mol12712	Cn1cncc1CC(N)C(=O)O
2.22000002861023	QSARToolbox	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol12490	CCNC(C)C(=O)O
1.22000002861023	QSARToolbox	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol12490	CCNC(C)C(=O)O
4.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C(O)[C@H]1CCC[C@@H]([O-])C1,O=C([O-])[C@H]1CCC[C@@H](O)C1	mol32424	O=C(O)C1CCCC(O)C1
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C(O)[C@H]1CCC[C@@H]([O-])C1,O=C([O-])[C@H]1CCC[C@@H](O)C1	mol32424	O=C(O)C1CCCC(O)C1
3.75999999046326	QSARToolbox	0	-1	O=C1C=C(O)CO1	O=C1C=C([O-])CO1	mol31094	O=C1C=C(O)CO1
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1C(F)(F)F	O=C([O-])c1ccccc1C(F)(F)F	mol22804	O=C(O)c1ccccc1C(F)(F)F
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc(F)ccc1F	O=C([O-])c1cc(F)ccc1F	mol21743	O=C(O)c1cc(F)ccc1F
12.3999996185303	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
12.4200000762939	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
11.4200000762939	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
12.6000003814697	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
16.2999992370605	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
8.60000038146973	QSARToolbox	0	-1	COCC(=O)C=C(O)COC	COCC(=O)C=C([O-])COC,CO[CH-]C(O)=CC(=O)COC,CO[CH-]C(=O)C=C(O)COC	mol38624	COCC(=O)C=C(O)COC
7.17999982833862	QSARToolbox	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
4.51999998092651	QSARToolbox	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
9.22000026702881	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.47000026702881	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.57999992370606	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.77999973297119	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.6899995803833	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
7.25	QSARToolbox	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
8.30000019073486	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
4.42000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.17000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
3.90000009536743	QSARToolbox	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
6.19999980926514	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.39000010490417	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.46000003814697	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.6899995803833	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
4.1399998664856	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.5	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.29999995231628	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
4.19999980926514	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
1.80999994277954	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
1.20000004768372	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
8.02000045776367	QSARToolbox	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
14.1000003814697	QSARToolbox	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
13.9399995803833	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
13.7600002288818	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
13.8299999237061	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
0.569999992847443	QSARToolbox	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
9.30000019073486	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.97000026702881	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
10.6199998855591	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
12.0699996948242	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
7.34000015258789	QSARToolbox	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
3.58999991416931	QSARToolbox	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.82000017166138	QSARToolbox	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
11.7399997711182	QSARToolbox	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
0.310000002384186	QSARToolbox	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
-0.310000002384186	QSARToolbox	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
11.7600002288818	QSARToolbox	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
6.23999977111816	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.50999999046326	QSARToolbox	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
0.430000007152557	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.54999995231628	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.8800001144409	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
9.03999996185303	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
7.0	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.70000004768372	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.13000011444092	QSARToolbox	-1	-2	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.8199999332428	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
3.3199999332428	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
4.84999990463257	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.80000019073486	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
13.3999996185303	QSARToolbox	0	-1	CN1CC(=O)NC1=N	CN1CC(=O)NC1=[N-]	mol3924	CN1CC(=O)NC1=N
5.01999998092651	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.65000009536743	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
1.46000003814697	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.5	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.44000005722046	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.10000002384186	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.41999995708466	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.45000004768372	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
8.64999961853027	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
7.90999984741211	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.06999969482422	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.85999965667725	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
7.98000001907349	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
4.48999977111816	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
5.30000019073486	QSARToolbox	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
8.36999988555908	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.65999984741211	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
7.94999980926514	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.89000034332275	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
7.0	QSARToolbox	-1	-2	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
8.19999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01000022888184	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.91999995708466	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.76999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.90000009536743	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.98999977111816	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.16000008583069	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.6399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.01999998092651	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.8600001335144	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
6.92000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.17000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.1399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.44999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.05000019073486	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.48000001907349	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.1800000667572	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.65000009536743	QSARToolbox	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.85000038146973	QSARToolbox	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
4.26000022888184	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.86000001430511	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.78999996185303	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.60000038146973	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.26999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.41000008583069	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.5500001907349	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.5	QSARToolbox	3	2	O=C(O)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.5799999237061	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.07999992370605	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.42000007629395	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.78999996185303	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.4799995422363	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.55999994277954	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.60999965667725	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.1000003814697	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.1000003814697	QSARToolbox	-1	-2	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
4.69000005722046	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.9499998092651	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.59999990463257	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1000003814697	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1499996185303	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.57000017166138	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.5	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
6.57000017166138	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O	O=C1c2ccccc2C(=O)c2c1ccc([O-])c2O,O=C1c2ccccc2C(=O)c2c1ccc(O)c2[O-]	mol11931	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
7.34000015258789	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
7.30000019073486	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
7.21000003814697	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
4.94999980926514	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
4.90000009536743	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
4.96999979019165	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
9.64000034332275	QSARToolbox	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.10000038146973	QSARToolbox	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
8.3100004196167	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.10000038146973	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.94000005722046	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.22000026702881	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
5.96999979019165	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.07999992370606	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.01000022888184	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.02000045776367	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
5.76000022888184	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
6.0	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.06999969482422	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.19999980926514	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.71000003814697	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.30000019073486	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.07499980926514	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.05500030517578	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.25500011444092	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
13.5699996948242	QSARToolbox	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
1.82000005245209	QSARToolbox	1	0	NC(=S)N[NH3+]	NNC(N)=S	mol8912	NNC(N)=S
10.8900003433228	QSARToolbox	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
4.65999984741211	QSARToolbox	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.39000010490417	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
3.24000000953674	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
3.26999998092651	QSARToolbox	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([OH2+])[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
7.32000017166138	QSARToolbox	0	-1	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
9.10999965667725	QSARToolbox	-2	-3	CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
13.6000003814697	QSARToolbox	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
4.69999980926514	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.03000020980835	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
0.170000001788139	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
1.66999995708466	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
5.13000011444092	QSARToolbox	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
10.7200002670288	QSARToolbox	0	-1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)[N-]CCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
6.84000015258789	QSARToolbox	1	0	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
3.52999997138977	QSARToolbox	1	0	C[NH2+]c1ccccc1C(=O)OC	CNc1ccccc1C(=O)OC	mol1069	CNc1ccccc1C(=O)OC
4.82999992370606	QSARToolbox	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
2.1800000667572	QSARToolbox	1	0	CCOC(=O)c1ccccc1[NH3+]	CCOC(=O)c1ccccc1N	mol1044	CCOC(=O)c1ccccc1N
9.01000022888184	QSARToolbox	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.6400003433228	QSARToolbox	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
12.539999961853	QSARToolbox	-2	-3	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	[O-]c1cccc([O-])c1[O-]	mol9539	Oc1cccc(O)c1O
0.850000023841858	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
1.08000004291534	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.1800000667572	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
5.0	QSARToolbox	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
-0.259999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.28999999165535	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.25	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
0.430000007152557	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.389999985694885	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.449999988079071	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
-1.20000004768372	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.60000002384186	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
9.97999954223633	QSARToolbox	0	-1	Cc1cc(O)c(C(C)C)cc1Cl	Cc1cc([O-])c(C(C)C)cc1Cl	mol11384	Cc1cc(O)c(C(C)C)cc1Cl
8.55000019073486	QSARToolbox	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
3.53999996185303	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
3.62700009346008	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.82699966430664	QSARToolbox	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
0.560000002384186	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.72000002861023	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
11.8999996185303	QSARToolbox	0	-1	O=C1Nc2ccccc2C1=O	O=C1[N-]c2ccccc2C1=O	mol14010	O=C1Nc2ccccc2C1=O
4.1399998664856	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.15999984741211	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.15000009536743	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
5.21999979019165	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
4.88000011444092	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
9.07999992370606	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
4.92000007629395	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.15000009536743	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.82999992370606	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.69999980926514	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.57999992370606	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.26000022888184	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.35000038146973	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.44999980926514	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
6.6100001335144	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.57000017166138	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.51999998092651	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
8.5600004196167	QSARToolbox	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
0.839999973773956	QSARToolbox	1	0	c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15290	c1ccc(-c2cnc(-c3ccccc3)o2)cc1
9.10000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
8.89999961853027	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
9.0	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
1.48000001907349	QSARToolbox	0	-1	O=S(=O)(O)c1ccc2cc(O)ccc2c1	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
3.25	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.30999994277954	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.13000011444092	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
12.6599998474121	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
4.92000007629395	QSARToolbox	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
4.96000003814697	QSARToolbox	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
2.65000009536743	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.70000004768372	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.63000011444092	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.66000008583069	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.61999988555908	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.72000002861023	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.71000003814697	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.49000000953674	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
4.5	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Cl	Cc1ccc(N)cc1Cl	mol1001	Cc1ccc(N)cc1Cl
2.96799993515015	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
3.0	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
5.57000017166138	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.3899998664856	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
0.769999980926514	QSARToolbox	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
0.730000019073486	QSARToolbox	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
-4.53000020980835	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.42000007629395	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
11.5	QSARToolbox	-1	-2	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1[O-]	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
7.59999990463257	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
4.78999996185303	QSARToolbox	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
3.47000002861023	QSARToolbox	0	-1	O=[As](O)(O)c1ccccc1	O=[As]([O-])(O)c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
8.47999954223633	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccccc1	O=[As]([O-])([O-])c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
4.12099981307983	QSARToolbox	0	-1	[NH3+]c1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)O)ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1O	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
9.14599990844727	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	Nc1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
9.77000045776367	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
2.46600008010864	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.5699999332428	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.51999998092651	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.53999996185303	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.5	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
3.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.44000005722046	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.46000003814697	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.60999989509583	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
1.38999998569489	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
3.17000007629395	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
-2.75	QSARToolbox	2	1	[NH3+]c1ccc([N+](=O)[O-])cc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	mol5987	Nc1ccc([N+](=O)[O-])cc1N
2.42000007629395	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.20000004768372	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.19000005722046	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.28999996185303	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
5.61999988555908	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
8.52000045776367	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.63000011444092	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
8.38000011444092	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.55999994277954	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.6269998550415	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.61199998855591	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
1.0	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.39999997615814	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.990000009536743	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.12999999523163	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.01999998092651	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.21000003814697	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.959999978542328	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.60000002384186	QSARToolbox	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
3.70000004768372	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.86999988555908	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
-9.19999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
6.05000019073486	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.69999980926514	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.5	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.34999990463257	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.28999996185303	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
9.85999965667725	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.30000019073486	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
10.1000003814697	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.75	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.86999988555908	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.6870002746582	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
8.71000003814697	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
5.61999988555908	QSARToolbox	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
5.6399998664856	QSARToolbox	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
4.98000001907349	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.92000007629395	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
5.05999994277954	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
7.80000019073486	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.69999980926514	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.67000007629395	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
1.79999995231628	QSARToolbox	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
1.76999998092651	QSARToolbox	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
8.86999988555908	QSARToolbox	1	0	C1N2CN3CN1C[NH+](C2)C3	C1N2CN3CN1CN(C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.84999990463257	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.13000011444092	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.19999980926514	QSARToolbox	1	0	[NH3+]c1ccc(Nc2ccccc2)cc1,Nc1ccc([NH2+]c2ccccc2)cc1	Nc1ccc(Nc2ccccc2)cc1	mol5988	Nc1ccc(Nc2ccccc2)cc1
0.990000009536743	QSARToolbox	2	1	c1ccc(Nc2ccc([NH+]=[NH+]c3ccccc3)cc2)cc1,c1ccc([NH+]=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc([NH2+]c3ccccc3)cc2)cc1	c1ccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)cc1	mol33745	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1
1.54999995231628	QSARToolbox	1	0	c1ccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1	mol33745	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1
5.19999980926514	QSARToolbox	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.0	QSARToolbox	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
10.3900003433228	QSARToolbox	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
8.84000015258789	QSARToolbox	1	0	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
4.32999992370606	QSARToolbox	2	1	C[C@H](O)C[NH+](CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
7.88000011444092	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.34000015258789	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.82000017166138	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
6.34999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.76999998092651	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.67999982833862	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
9.0	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.86999988555908	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.84999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
-2.48000001907349	QSARToolbox	2	1	c1ccc([NH+]=[NH+]c2ccccc2)cc1	c1ccc(N=[NH+]c2ccccc2)cc1	mol33603	c1ccc(N=Nc2ccccc2)cc1
5.36999988555908	QSARToolbox	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.30999994277954	QSARToolbox	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
9.38000011444092	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.39000034332275	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.51000022888184	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.44999980926514	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.14999961853027	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
5.90000009536743	QSARToolbox	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
9.52999973297119	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.34000015258789	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.02999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.0	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.06999969482422	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.30000019073486	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
7.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.92000007629395	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
0.5	QSARToolbox	1	0	CC(=[OH+])Nc1ccccc1	CC(=O)Nc1ccccc1	mol3310	CC(=O)Nc1ccccc1
9.5	QSARToolbox	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
5.28999996185303	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.19000005722046	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.34000015258789	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.42999982833862	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.23000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32000017166138	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.38000011444092	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.17000007629395	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.73000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.48000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
8.73999977111816	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.65000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.40000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30000019073486	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30999994277954	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32999992370606	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
3.79999995231628	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.84000015258789	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.82999992370606	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
8.52000045776367	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
7.86999988555908	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.3100004196167	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.13000011444092	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.56999969482422	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
7.98999977111816	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
9.48999977111816	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.52999973297119	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.97000026702881	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.92000007629395	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.93000030517578	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.97999954223633	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0500001907349	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.98000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.1700000762939	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.44000005722046	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.0600004196167	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.5	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.0699996948242	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.40999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.0	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.90999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.89999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.30000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
3.86999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.65999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.52999973297119	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.23000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
5.98999977111816	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.39999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.46999979019165	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.11999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.1899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.69999980926514	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.96000003814697	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.1800003051758	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.6899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.90000009536743	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.8600001335144	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.84000015258789	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.28000020980835	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05999994277954	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.42999982833862	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.07999992370606	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.89000034332275	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.96000003814697	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.3100004196167	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.26000022888184	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
8.35999965667725	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
4.98000001907349	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.1100001335144	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.0	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.5	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.40000009536743	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.29999995231628	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.41000008583069	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
6.8600001335144	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.98999977111816	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.63000011444092	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.67000007629395	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.78999996185303	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.76999998092651	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.71999979019165	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.61999988555908	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
7.3600001335144	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.59999990463257	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.80999994277954	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.76999998092651	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
7.28000020980835	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.75	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.69000005722046	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
8.44999980926514	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.35000038146973	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.80000019073486	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.88000011444092	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.0	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
7.40000009536743	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.48000001907349	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
6.53999996185303	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.3899998664856	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.44999980926514	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59000015258789	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.42999982833862	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
5.0	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.13000011444092	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.09999990463257	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.15999984741211	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
8.89999961853027	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
9.0	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.01999998092651	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
4.78000020980835	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.84999990463257	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.01999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.07999992370606	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.26000022888184	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.6100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.97000002861023	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.94000005722046	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.6399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
8.0	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.25	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.98000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.98999977111816	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.59000015258789	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.67999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.0	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.23000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.17000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05999994277954	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.42999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.48000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.89000010490417	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.30000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.80000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.0	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67999982833862	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.30999994277954	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.71000003814697	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.61999988555908	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.78000020980835	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.05000019073486	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
8.34000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.77999997138977	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.82000017166138	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.63000011444092	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.17000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.09000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5699999332428	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.1100001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.23999977111816	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.78999996185303	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.19000005722046	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.1399998664856	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8600001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.40999984741211	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.15000009536743	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
9.85000038146973	QSARToolbox	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
7.40999984741211	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
6.92000007629395	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
8.06999969482422	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.80000019073486	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.5	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.15000009536743	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.55999994277954	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.38000011444092	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
6.05999994277954	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
5.92000007629395	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.02999973297119	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.75	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96999979019165	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.57000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
7.98000001907349	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.77999997138977	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.32999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.83999991416931	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.40999984741211	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.84999990463257	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.19999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.0600004196167	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.71000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94000005722046	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
1.4099999666214	QSARToolbox	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.45000004768372	QSARToolbox	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.5	QSARToolbox	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
-5.25	QSARToolbox	2	1	Cc1c[nH+]cc[nH+]1	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	mol3992	Cc1cnccn1
9.32999992370606	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
5.65999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
6.73999977111816	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
10.3999996185303	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.55999994277954	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.38000011444092	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
9.60999965667725	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
10.1800003051758	QSARToolbox	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
8.9399995803833	QSARToolbox	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
16.5	QSARToolbox	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
9.10000038146973	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
8.97000026702881	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
9.14999961853027	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.69999980926514	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
5.84999990463257	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.35000038146973	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
6.15000009536743	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.81999969482422	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.8100004196167	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.82999992370606	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.9399995803833	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.80999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
6.17999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.71000003814697	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
4.21999979019165	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
8.48999977111816	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
3.97000002861023	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.67999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
8.34000015258789	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.89999961853027	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.1999998092651	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.55000019073486	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.55999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.17999982833862	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1100001335144	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.28999996185303	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.05999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.97000026702881	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.64999961853027	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.84000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.85000038146973	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34999990463257	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.13000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.11999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.5	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.94000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32999992370606	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.59000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.80000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.71000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.6399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17000007629395	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23000001907349	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.40000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26000022888184	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.65999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26999998092651	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.82000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.71999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.88000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.77000045776367	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.36999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.69000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.03000020980835	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.38000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.75	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.14000034332275	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.25	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23999977111816	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.32999992370606	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.77999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.73999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.27999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.6100001335144	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.35999965667725	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.60000038146973	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.61999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
11.8999996185303	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.89999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.69999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
7.86999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.72000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.44999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47999954223633	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.48999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.5	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.4399995803833	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.39999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.34000015258789	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
6.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.80000019073486	QSARToolbox	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
9.81999969482422	QSARToolbox	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
7.69999980926514	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
7.65000009536743	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
8.09000015258789	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
8.10000038146973	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.5	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.21000003814697	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.9399995803833	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.59000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.9399995803833	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.28999996185303	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.13000011444092	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.22999954223633	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.78000020980835	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.34000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.39999961853027	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.46000003814697	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.68000030517578	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.81999969482422	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.52000045776367	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.5600004196167	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.82999992370606	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.48999977111816	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.34000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
5.19999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.14000034332275	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.06999969482422	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
10.0	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.44999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.88000011444092	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.89999961853027	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.9399995803833	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.68000030517578	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.03999996185303	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.85999965667725	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.97000026702881	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
11.6999998092651	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
10.8900003433228	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
11.1000003814697	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
13.6000003814697	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.25	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3000001907349	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.1999998092651	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3900003433228	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3100004196167	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
5.26000022888184	QSARToolbox	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
5.19999980926514	QSARToolbox	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.98999977111816	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.76000022888184	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
6.78999996185303	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
7.01000022888184	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
9.35999965667725	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.14000034332275	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.19999980926514	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
3.3199999332428	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.89000010490417	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
6.67000007629395	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.75999999046326	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
7.09999990463257	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.64999961853027	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
4.25	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
7.86999988555908	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
2.65000009536743	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
9.80000019073486	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
8.8100004196167	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
7.53999996185303	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
4.21999979019165	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.19999980926514	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.23000001907349	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
7.82000017166138	QSARToolbox	-1	-2	O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc(O)c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21	O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc(O)c([O-])c2)c2ccccc21,O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc([O-])c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c(O)c2)(c2ccc([O-])c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c([O-])c2)(c2ccc(O)c(O)c2)c2ccccc21	mol33747	O=S1(=O)OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21
8.8100004196167	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.80000019073486	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.76000022888184	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.32999992370606	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.61999988555908	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.21999979019165	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.23999977111816	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.77999973297119	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.93000030517578	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.68000030517578	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.19999980926514	QSARToolbox	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
8.21000003814697	QSARToolbox	-1	-2	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
3.5699999332428	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],[NH3+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol33748	NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3.66000008583069	QSARToolbox	0	-1	[NH3+]c1cccc2ccc(S(=O)(=O)[O-])cc12,Nc1cccc2ccc(S(=O)(=O)O)cc12	Nc1cccc2ccc(S(=O)(=O)[O-])cc12	mol5287	Nc1cccc2ccc(S(=O)(=O)O)cc12
8.96000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.46000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.40000009536743	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.36999988555908	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.60000038146973	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.07000017166138	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.42000007629395	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.38000011444092	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
3.79999995231628	QSARToolbox	0	-1	Nc1cccc2cc(S(=O)(=O)O)ccc12,[NH3+]c1cccc2cc(S(=O)(=O)[O-])ccc12	Nc1cccc2cc(S(=O)(=O)[O-])ccc12	mol5286	Nc1cccc2cc(S(=O)(=O)O)ccc12
4.1100001335144	QSARToolbox	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
0.569999992847443	QSARToolbox	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
4.1100001335144	QSARToolbox	1	0	CC[NH+](CC)c1ccc(N=O)cc1	CCN(CC)c1ccc(N=O)cc1	mol3342	CCN(CC)c1ccc(N=O)cc1
3.08999991416931	QSARToolbox	1	0	[OH+]=C1NCCN1	O=C1NCCN1	mol15838	O=C1NCCN1
3.01999998092651	QSARToolbox	-1	-2	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1[O-],O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1O	O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1[O-],O=[N+]([O-])c1cc([As](=O)([O-])[O-])ccc1O	mol33749	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
3.40000009536743	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
3.59999990463257	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
3.83999991416931	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
7.8600001335144	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.65000009536743	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.34000015258789	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
0.769999980926514	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.790000021457672	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.389999985694885	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.850000023841858	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.639999985694885	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
3.94000005722046	QSARToolbox	1	0	CC(=O)Nc1ccc([NH3+])cc1	CC(=O)Nc1ccc(N)cc1	mol14168	CC(=O)Nc1ccc(N)cc1
4.09000015258789	QSARToolbox	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
1.85000002384186	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
2.09999990463257	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
-4.59999990463257	QSARToolbox	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
9.28999996185303	QSARToolbox	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.42000007629395	QSARToolbox	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.85000038146973	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.3299999237061	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
8.77000045776367	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.88000011444092	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.73999977111816	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
8.14999961853027	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
10.2399997711182	QSARToolbox	2	1	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	mol3157	NCCCCNCCCN
8.30000019073486	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
8.25	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
12.6199998855591	QSARToolbox	2	1	CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=[OH+],CC[C@H](C)C1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=O,CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=[OH+]	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
5.88000011444092	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
7.01000022888184	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.84000015258789	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
7.05999994277954	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
11.9200000762939	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
5.0	QSARToolbox	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
8.27999973297119	QSARToolbox	0	-1	Cc1cc(O)c(Cl)c(C)c1Cl	Cc1cc([O-])c(Cl)c(C)c1Cl	mol10594	Cc1cc(O)c(Cl)c(C)c1Cl
2.23000001907349	QSARToolbox	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
3.96000003814697	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.92000007629395	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
4.0	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.79999995231628	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
7.07000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.19999980926514	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.21999979019165	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.1100001335144	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.26000022888184	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.23999977111816	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
2.79999995231628	QSARToolbox	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
-3.5	QSARToolbox	2	1	Cc1c[nH+]c(C)c(C)[nH+]1	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
9.11999988555908	QSARToolbox	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
6.82999992370606	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
2.15000009536743	QSARToolbox	0	-1	O=P(O)(O)c1ccc(Br)cc1	O=P([O-])(O)c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
6.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
-3.45000004768372	QSARToolbox	2	1	Cc1ccc2[nH+]c(C)c(C)[nH+]c2c1	Cc1ccc2nc(C)c(C)[nH+]c2c1,Cc1ccc2[nH+]c(C)c(C)nc2c1	mol7950	Cc1ccc2nc(C)c(C)nc2c1
2.41000008583069	QSARToolbox	1	0	Cc1ccc2nc(C)c(C)[nH+]c2c1,Cc1ccc2[nH+]c(C)c(C)nc2c1	Cc1ccc2nc(C)c(C)nc2c1	mol7950	Cc1ccc2nc(C)c(C)nc2c1
4.03000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.53000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
0.479999989271164	QSARToolbox	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
0.550000011920929	QSARToolbox	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
5.11999988555908	QSARToolbox	-2	-3	O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O	O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O	mol33752	O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
3.25	QSARToolbox	0	-1	O=P([O-])(O)C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol33752	O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
1.25	QSARToolbox	1	0	N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=[OH+])N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
1.51999998092651	QSARToolbox	2	1	Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
8.02000045776367	QSARToolbox	1	0	CCCc1[nH]cc[nH+]1	CCCc1ncc[nH]1	mol12373	CCCc1ncc[nH]1
6.21999979019165	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.38000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.51000022888184	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
4.57999992370606	QSARToolbox	0	-1	CCCC(=NOCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O,CCCC(=[NH+]OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O	CCCC(=NOCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O,CCCC(=NOCC)C1=C(O)C[C@H](C[C@H](C)SCC)[CH-]C1=O,CCCC(=NOCC)C1=C(O)[CH-][C@H](C[C@H](C)SCC)CC1=O	mol33753	CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1Cl	O=C([O-])c1cccc(Cl)c1Cl	mol10032	O=C(O)c1cccc(Cl)c1Cl
9.10000038146973	QSARToolbox	0	-1	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	mol31912	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
13.5699996948242	QSARToolbox	-1	-2	[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO	[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,[O-][C@@H]([C@H](O)[C@H]([O-])CO)[C@@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H]([O-])CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H]([O-])CO,[O-][C@@H]([C@H]([O-])[C@@H](O)CO)[C@H](O)CO,[O-]C[C@@H]([O-])[C@@H](O)[C@H](O)[C@@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],[O-]C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,[O-]C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9602	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
4.19999980926514	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.789999961853	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.21000003814697	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.0	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.09999990463257	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.17000007629395	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.4700002670288	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
3.97000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.8199996948242	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.5699996948242	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.5600004196167	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
9.78999996185303	QSARToolbox	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.5	QSARToolbox	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
10.9300003051758	QSARToolbox	-1	-2	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	O=c1[n-]cc(F)c(=O)[n-]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
7.84000015258789	QSARToolbox	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1	O=C([O-])c1cc(Cl)cc(Cl)c1	mol2012	O=C(O)c1cc(Cl)cc(Cl)c1
5.5	QSARToolbox	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.63000011444092	QSARToolbox	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.81999969482422	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.57999992370606	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.15999984741211	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
10.0600004196167	QSARToolbox	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
7.90000009536743	QSARToolbox	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
2.0	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
7.69999980926514	QSARToolbox	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.5	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
1.79999995231628	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
10.0	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.3400001525879	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.14000034332275	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.2799997329712	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
12.1400003433228	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.18000030517578	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.39000034332275	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
1.71000003814697	QSARToolbox	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
10.5500001907349	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
12.039999961853	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.96000003814697	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.64999961853027	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.10000038146973	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
2.0	QSARToolbox	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.21000003814697	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.47999954223633	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.52000045776367	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
4.59000015258789	QSARToolbox	0	-1	CC[NH+](CC)c1cccc(S(=O)(=O)[O-])c1,CCN(CC)c1cccc(S(=O)(=O)O)c1	CCN(CC)c1cccc(S(=O)(=O)[O-])c1	mol33754	CCN(CC)c1cccc(S(=O)(=O)O)c1
6.15000009536743	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
10.2799997329712	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
5.78000020980835	QSARToolbox	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
5.98000001907349	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
9.10000038146973	QSARToolbox	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
9.07999992370606	QSARToolbox	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
2.32999992370605	QSARToolbox	2	1	Cc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	Cc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1	mol32784	Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
9.78999996185303	QSARToolbox	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
8.10000038146973	QSARToolbox	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
7.36999988555908	QSARToolbox	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
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4.3899998664856	QSARToolbox	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O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7.65000009536743	QSARToolbox	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
2.07999992370605	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.77999997138977	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
12.1199998855591	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.96000003814697	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.0	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.09999990463257	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.5600004196167	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.94000005722046	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.6800000667572	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.08999991416931	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.15999984741211	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.97999954223633	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.53000020980835	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.77000045776367	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.98000001907349	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.0	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.81999969482422	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.04999995231628	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.70000004768372	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.85000038146973	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.66000008583069	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
11.9200000762939	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.07999992370606	QSARToolbox	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
2.16000008583069	QSARToolbox	2	1	NC(=O)CC[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@H]([NH3+])C(=O)O,NC(=[OH+])CC[C@H](N)C(O)=[OH+]	NC(=O)CC[C@H]([NH3+])C(=O)O	mol5358	NC(=O)CC[C@H](N)C(=O)O
11.8900003433228	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.80000019073486	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.65999984741211	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.29999995231628	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.32999992370606	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.21000003814697	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.19000005722046	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
11.8100004196167	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.53999996185303	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.19999980926514	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.25	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.09000015258789	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.28000020980835	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
11.1099996566772	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.78999996185303	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.39000010490417	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.92000007629395	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.67000007629395	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
7.5	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.18000030517578	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
2.1800000667572	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.7200002670288	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.16000008583069	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6999998092651	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6300001144409	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.26000022888184	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.789999961853	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.35999965667725	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
8.13000011444092	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
8.60000038146973	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.02000045776367	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.71000003814697	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
7.84999990463257	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
3.58999991416931	QSARToolbox	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
7.21000003814697	QSARToolbox	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
5.90000009536743	QSARToolbox	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol5227	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
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10.539999961853	QSARToolbox	0	-1	NNC(N)=O	[NH-]C(=O)NN,N[N-]C(N)=O	mol5818	NNC(N)=O
10.8000001907349	QSARToolbox	0	-1	NNC(N)=O	[NH-]C(=O)NN,N[N-]C(N)=O	mol5818	NNC(N)=O
7.44000005722046	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
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10.3999996185303	QSARToolbox	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	mol29794	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
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9.0	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
8.92000007629395	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
8.39999961853027	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
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8.60000038146973	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
6.88000011444092	QSARToolbox	0	-1	O=c1ccc2ccccc2n1O	O=c1ccc2ccccc2n1[O-]	mol12817	O=c1ccc2ccccc2n1O
3.63000011444092	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.54999995231628	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.5	QSARToolbox	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.49000000953674	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.51999998092651	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.36999988555908	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.59999990463257	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.45000004768372	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.60999989509583	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.50999999046326	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.67000007629395	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.789999961853	QSARToolbox	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.76000022888184	QSARToolbox	0	-1	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.05999994277954	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([OH2+])ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[OH2+],Oc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O,[O-]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.0	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.84000015258789	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.60000038146973	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
7.59999990463257	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
5.98000001907349	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.69000005722046	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
12.3000001907349	QSARToolbox	0	-1	Cc1nc2cc(C)c(C)cc2[nH]1	Cc1nc2cc(C)c(C)cc2[n-]1	mol33755	Cc1nc2cc(C)c(C)cc2[nH]1
13.3999996185303	QSARToolbox	0	-1	Cc1nc2cc(C)c(C)cc2[nH]1	Cc1nc2cc(C)c(C)cc2[n-]1	mol33755	Cc1nc2cc(C)c(C)cc2[nH]1
1.79999995231628	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
1.37999999523163	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
2.95000004768372	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
2.53999996185303	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.09999990463257	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.88999998569489	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.1100001335144	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
5.92999982833862	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.28000020980835	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.29999995231628	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.23999977111816	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.28999996185303	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.17999982833862	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
5.94999980926514	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
2.00999999046326	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.05000019073486	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.9399995803833	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.80000019073486	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.89999961853027	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.5600004196167	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.97999954223633	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
4.51999998092651	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.61999988555908	QSARToolbox	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.5900001525879	QSARToolbox	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
9.27999973297119	QSARToolbox	0	-1	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	[NH-]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1,NC(=O)[N-]/N=C/c1ccc([N+](=O)[O-])o1	mol33756	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
8.60000038146973	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.77000045776367	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.6899995803833	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.8199999332428	QSARToolbox	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
4.46000003814697	QSARToolbox	1	0	S=C(N=[NH+]c1ccccc1)NNc1ccccc1,S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,[SH+]=C(N=Nc1ccccc1)NNc1ccccc1	S=C(N=Nc1ccccc1)NNc1ccccc1	mol32617	S=C(N=Nc1ccccc1)NNc1ccccc1
4.82000017166138	QSARToolbox	1	0	S=C(N=[NH+]c1ccccc1)NNc1ccccc1,S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,[SH+]=C(N=Nc1ccccc1)NNc1ccccc1	S=C(N=Nc1ccccc1)NNc1ccccc1	mol32617	S=C(N=Nc1ccccc1)NNc1ccccc1
9.89999961853027	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.33999991416931	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3999996185303	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.97000026702881	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0500001907349	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
11.5900001525879	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
11.8000001907349	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
4.8899998664856	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.68000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.69999980926514	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.4300003051758	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.10999965667725	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.1300001144409	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0699996948242	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.86999988555908	QSARToolbox	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
8.5	QSARToolbox	-2	-3	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.29999995231628	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.55999994277954	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
9.6899995803833	QSARToolbox	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
10.8599996566772	QSARToolbox	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
7.67999982833862	QSARToolbox	-1	-2	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.50999999046326	QSARToolbox	1	0	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.89000010490417	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.83999991416931	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
5.51000022888184	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.79999995231628	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
1.11000001430511	QSARToolbox	2	1	Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.21000003814697	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.48999977111816	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.19999980926514	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.03999996185303	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.75999999046326	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
5.40000009536743	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
9.97999954223633	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
4.40999984741211	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.23999977111816	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
10.7200002670288	QSARToolbox	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
9.77000045776367	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
3.61999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.44000005722046	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.36999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
3.75	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
4.21999979019165	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
7.82999992370606	QSARToolbox	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.59999990463257	QSARToolbox	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.20000004768372	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
2.69000005722046	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
8.86999988555908	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
6.84000015258789	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.69999980926514	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.80000019073486	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
4.32000017166138	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.89000034332275	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.91999995708466	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.38000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.47999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.26999998092651	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.94999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.71000003814697	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.22999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.09000015258789	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.8199999332428	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.05000019073486	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.83000004291534	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.23000001907349	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.69999980926514	QSARToolbox	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.19999980926514	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
13.0	QSARToolbox	-1	-2	Cc1ncc(CO)c(C=O)c1[O-]	Cc1ncc(C[O-])c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.65999984741211	QSARToolbox	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.82999992370606	QSARToolbox	0	-1	CCSCC[C@@H]([NH3+])C(=O)[O-],CCSCC[C@@H](N)C(=O)O	CCSCC[C@@H](N)C(=O)[O-]	mol8524	CCSCCC(N)C(=O)O
4.17000007629395	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.09999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.55000019073486	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
15.0	QSARToolbox	0	-1	Cc1cc(C)[nH]n1	Cc1cc(C)[n-]n1	mol4012	Cc1cc(C)[nH]n1
4.38000011444092	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
5.15000009536743	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.61999988555908	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.59999990463257	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.69999980926514	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
3.88000011444092	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
6.46999979019165	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.69000005722046	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.73000001907349	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.1800003051758	QSARToolbox	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.94999980926514	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.05000019073486	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.5	QSARToolbox	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
13.5	QSARToolbox	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	[O-][C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol9601	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
7.69999980926514	QSARToolbox	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.1199998855591	QSARToolbox	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44000005722046	QSARToolbox	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
2.79999995231628	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.76000022888184	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.5	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
2.92000007629395	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.63000011444092	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.96999979019165	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
9.46000003814697	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.69999980926514	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.27999973297119	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
8.72000026702881	QSARToolbox	-1	-2	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.15999984741211	QSARToolbox	-1	-2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+],CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+]	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+],CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN	mol33757	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
9.26000022888184	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.48999977111816	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.0	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.76999998092651	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.01000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.27999973297119	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.82000005245209	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.69000005722046	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.64999997615814	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.79999995231628	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.07999992370606	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.05000019073486	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.1399998664856	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.39999961853027	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.19999980926514	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.17000007629395	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.5	QSARToolbox	0	-1	O=c1nc[nH]c(=O)[nH]1	O=c1nc[n-]c(=O)[nH]1,O=c1nc[nH]c(=O)[n-]1	mol9002	O=c1nc[nH]c(=O)[nH]1
9.52000045776367	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.17000007629395	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.0	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
8.55000019073486	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.04999995231628	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.4399995803833	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
1.99000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.960000038147	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.49000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.6599998474121	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.26000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.38000011444092	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.42000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.85000038146973	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.7299995422363	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.39000034332275	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.86999988555908	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.85000038146973	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.07000017166138	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.94999980926514	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.35000038146973	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.82999992370606	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.25	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
3.98000001907349	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.15000009536743	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.21999979019165	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.11999988555908	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.17999982833862	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.01999998092651	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.80000019073486	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.34999990463257	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.75	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.69999980926514	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.67000007629395	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
10.3400001525879	QSARToolbox	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.5299997329712	QSARToolbox	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
12.6000003814697	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.0	QSARToolbox	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.29999995231628	QSARToolbox	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.19999980926514	QSARToolbox	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.3000001907349	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.0	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.27999973297119	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.76999998092651	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
0.72000002861023	QSARToolbox	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
2.05999994277954	QSARToolbox	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	mol33758	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
5.40000009536743	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	mol145	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
6.05000019073486	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.22000026702881	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
5.92000007629395	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
6.09999990463257	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
5.78999996185303	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.03999996185303	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.98000001907349	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
7.92000007629395	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
1.64999997615814	QSARToolbox	0	-1	O=[S@@](O)CO	O=[S@@]([O-])CO	mol8905	O=S(O)CO
11.25	QSARToolbox	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
10.6300001144409	QSARToolbox	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
11.1899995803833	QSARToolbox	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
7.32000017166138	QSARToolbox	0	-1	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	mol2759	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
3.26999998092651	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	mol2759	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
6.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.94000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
4.80000019073486	QSARToolbox	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
4.98000001907349	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol1991	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.69999980926514	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21	O=C1c2ccccc2C(=O)c2c(O)c(O)cc([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c([O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(O)cc(O)c21	mol33759	O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
0.270000010728836	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-]	mol2161	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
5.03000020980835	QSARToolbox	0	-1	[NH3+]c1cccc2cccc(S(=O)(=O)[O-])c12,Nc1cccc2cccc(S(=O)(=O)O)c12	Nc1cccc2cccc(S(=O)(=O)[O-])c12	mol5288	Nc1cccc2cccc(S(=O)(=O)O)c12
8.15999984741211	QSARToolbox	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
2.16000008583069	QSARToolbox	2	1	C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
2.4300000667572	QSARToolbox	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.80999994277954	QSARToolbox	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
8.14999961853027	QSARToolbox	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
1.96000003814697	QSARToolbox	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
0.180000007152557	QSARToolbox	1	0	CC(=[OH+])Nc1c(C)n(C)n(-c2ccccc2)c1=O,CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=[OH+]	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	mol14976	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
6.42000007629395	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol12318	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
2.35999989509583	QSARToolbox	1	0	Cn1ccc(=[OH+])c2ccccc21	Cn1ccc(=O)c2ccccc21	mol4405	Cn1ccc(=O)c2ccccc21
3.96000003814697	QSARToolbox	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
5.53999996185303	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
6.05000019073486	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.0100002288818	QSARToolbox	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
4.69999980926514	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
6.84999990463257	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.32999992370606	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2c(O)cccc12,O=S(=O)(O)c1ccc([O-])c2c(O)cccc12,O=S(=O)(O)c1ccc(O)c2c([O-])cccc12	O=S(=O)([O-])c1ccc([O-])c2c(O)cccc12,O=S(=O)(O)c1ccc([O-])c2c([O-])cccc12,O=S(=O)([O-])c1ccc(O)c2c([O-])cccc12	mol33760	O=S(=O)(O)c1ccc(O)c2c(O)cccc12
9.89000034332275	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
12.0500001907349	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.0	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.1199998855591	QSARToolbox	0	-1	Cc1cc([NH3+])c2ccccc2c1[O-],Cc1cc(N)c2ccccc2c1O	Cc1cc(N)c2ccccc2c1[O-]	mol13806	Cc1cc(N)c2ccccc2c1O
9.6899995803833	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.39999961853027	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.93000030517578	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
10.0500001907349	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
0.379999995231628	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21	mol2482	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
3.70000004768372	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.90000009536743	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
8.01000022888184	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.03999996185303	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.34000015258789	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
5.15000009536743	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.1100001335144	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.69999980926514	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
9.39999961853027	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.48000001907349	QSARToolbox	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.40000009536743	QSARToolbox	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.25	QSARToolbox	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
0.300000011920929	QSARToolbox	2	1	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.4399995803833	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.09999990463257	QSARToolbox	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.48999977111816	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
4.84999990463257	QSARToolbox	1	0	Cn1c2cccc(=O)c-2[nH+]c2ccccc21	Cn1c2cccc(=O)c-2nc2ccccc21	mol5124	Cn1c2cccc(=O)c-2nc2ccccc21
3.36999988555908	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.01000022888184	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.6300001144409	QSARToolbox	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.1300001144409	QSARToolbox	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.53999996185303	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.21000003814697	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.30999994277954	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
9.28999996185303	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.82999992370606	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
2.90000009536743	QSARToolbox	2	1	N[NH2+]c1n[nH+]cc2ccccc12,NNc1[nH+][nH+]cc2ccccc12,[NH3+][NH2+]c1nncc2ccccc12,N[NH2+]c1[nH+]ncc2ccccc12,[NH3+]Nc1n[nH+]cc2ccccc12,[NH3+]Nc1[nH+]ncc2ccccc12	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	mol7832	NNc1nncc2ccccc12
6.30000019073486	QSARToolbox	1	0	CCCCc1cc2ccccc2c(OCCN(C)C)[nH+]1,CCCCc1cc2ccccc2c(OCC[NH+](C)C)n1	CCCCc1cc2ccccc2c(OCCN(C)C)n1	mol33761	CCCCc1cc2ccccc2c(OCCN(C)C)n1
2.5	QSARToolbox	1	0	Oc1nc2ccccc2c(O)[nH+]1,Oc1nc(O)c2ccccc2[nH+]1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
9.77999973297119	QSARToolbox	0	-1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	[O-]c1nc(O)nc2ccccc12,[O-]c1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
2.79999995231628	QSARToolbox	1	0	Clc1ccc2c(Cl)cc[nH+]c2c1	Clc1ccc2c(Cl)ccnc2c1	mol4396	Clc1ccc2c(Cl)ccnc2c1
2.42000007629395	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.66000008583069	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
4.90000009536743	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
8.80000019073486	QSARToolbox	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
4.57999992370606	QSARToolbox	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.0600004196167	QSARToolbox	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.75	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.71999979019165	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.69999980926514	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.13000011444092	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
2.9300000667572	QSARToolbox	-1	-2	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.40000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.48999977111816	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
2.90000009536743	QSARToolbox	-1	-2	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.0	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
13.7299995422363	QSARToolbox	-1	-2	[O-][C@@H](CO)[C@@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)CO)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)CO	[O-][C@H](CO)[C@H](O)[C@@H]([O-])CO,[O-]C[C@H]([O-])[C@@H](O)[C@H](O)CO,[O-]C[C@@H](O)[C@H](O)[C@@H]([O-])CO,[O-]C[C@@H](O)[C@H]([O-])[C@@H](O)CO,[O-][C@@H]([C@H](O)CO)[C@@H]([O-])CO,[O-]C[C@@H](O)[C@H](O)[C@@H](O)C[O-]	mol33762	OC[C@@H](O)[C@H](O)[C@@H](O)CO
4.38000011444092	QSARToolbox	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.36999988555908	QSARToolbox	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
3.60999989509583	QSARToolbox	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
4.09000015258789	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@H](O)CO)C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
11.3299999237061	QSARToolbox	-2	-3	O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1O	O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
4.23000001907349	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@H](O)CO)C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
11.3000001907349	QSARToolbox	1	0	C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol2601	C1CC[N@]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
3.82999992370605	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.8199999332428	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.84999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
9.94999980926514	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
4.15000009536743	QSARToolbox	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.11999988555908	QSARToolbox	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
9.55000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.30000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
8.81999969482422	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
10.0600004196167	QSARToolbox	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
3.94000005722046	QSARToolbox	2	1	C[NH+](C)CCN(Cc1ccsc1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
8.93000030517578	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccsc1)c1ccccn1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
3.58999991416931	QSARToolbox	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
3.66000008583069	QSARToolbox	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.90999984741211	QSARToolbox	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.85000038146973	QSARToolbox	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.94999980926514	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.96000003814697	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.92000007629395	QSARToolbox	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1cccc[nH+]1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.92000007629395	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.01999998092651	QSARToolbox	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.85000038146973	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.19999980926514	QSARToolbox	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.84000015258789	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.07999992370605	QSARToolbox	2	1	COc1ccc(CN(CCN(C)C)c2[nH+]ccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
6.90000009536743	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.96999979019165	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.84000015258789	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
8.1899995803833	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
12.1300001144409	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.23999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
12.1599998474121	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
6.5	QSARToolbox	0	-1	COc1cc2ccc(=O)oc2cc1O	COc1cc2ccc(=O)oc2cc1[O-]	mol13347	COc1cc2ccc(=O)oc2cc1O
4.34999990463257	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.21999979019165	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
1.23000001907349	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.19000005722046	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.21000003814697	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
-4.30000019073486	QSARToolbox	2	1	c1ccc2[nH+]c3ccccc3[nH+]c2c1	c1ccc2[nH+]c3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
8.97999954223633	QSARToolbox	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
5.19999980926514	QSARToolbox	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
4.8899998664856	QSARToolbox	1	0	C[NH+](CCO)c1ccccc1	CN(CCO)c1ccccc1	mol14250	CN(CCO)c1ccccc1
2.49000000953674	QSARToolbox	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
8.07999992370606	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
8.22999954223633	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
8.89000034332275	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
2.15000009536743	QSARToolbox	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.47000026702881	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
5.78000020980835	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.19999980926514	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
5.38000011444092	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47000002861023	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47199988365173	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
3.9300000667572	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.60999989509583	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.59999990463257	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.42999982833862	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
3.33999991416931	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
3.89000010490417	QSARToolbox	0	-1	Cc1cc(Cl)ccc1SCC(=O)O	Cc1cc(Cl)ccc1SCC(=O)[O-]	mol33766	Cc1cc(Cl)ccc1SCC(=O)O
5.19999980926514	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)c(N)n1,Nc1ccc(N=Nc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ccc1N=Nc1ccccc1,Nc1ccc(N=Nc2ccccc2)c([NH3+])n1	Nc1ccc(N=Nc2ccccc2)c(N)n1	mol33767	Nc1ccc(N=Nc2ccccc2)c(N)n1
7.09999990463257	QSARToolbox	1	0	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	Cc1ncc(CN)c(N)n1	mol4056	Cc1ncc(CN)c(N)n1
4.0	QSARToolbox	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
3.55999994277954	QSARToolbox	1	0	COc1ccc(Cl)cc1[NH3+]	COc1ccc(Cl)cc1N	mol1651	COc1ccc(Cl)cc1N
9.0	QSARToolbox	0	-1	Nc1ccc2[nH]c(=O)[nH]c2c1	Nc1ccc2[nH]c(=O)[n-]c2c1,Nc1ccc2[n-]c(=O)[nH]c2c1	mol14036	Nc1ccc2[nH]c(=O)[nH]c2c1
5.32999992370606	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.17000007629395	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.30000019073486	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
3.84800004959106	QSARToolbox	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
4.57000017166138	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.19999980926514	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.53000020980835	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
1.57000005245209	QSARToolbox	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
3.61999988555908	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol10575	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
13.8699998855591	QSARToolbox	-1	-2	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O	CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O	mol33768	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
8.59000015258789	QSARToolbox	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
4.07999992370606	QSARToolbox	0	-1	CC(=O)Nc1cc([As](=O)(O)O)ccc1O	CC(=O)Nc1cc([As](=O)(O)O)ccc1[O-],CC(=O)[N-]c1cc([As](=O)(O)O)ccc1O,CC(=O)Nc1cc([As](=O)([O-])O)ccc1O	mol33769	CC(=O)Nc1cc([As](=O)(O)O)ccc1O
3.49000000953674	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
2.90000009536743	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83999991416931	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
4.3600001335144	QSARToolbox	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1	[NH3+]c1ccc([As](=O)([O-])O)cc1,Nc1ccc([As](=O)(O)O)cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
3.07999992370605	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
2.89000010490417	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
7.80000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
2.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
3.59999990463257	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.23000001907349	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.3199999332428	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.75999999046326	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.64000010490417	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.58999991416931	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.59999990463257	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
-2.54999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
8.5	QSARToolbox	1	0	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1N,CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N	mol33771	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
1.89999997615814	QSARToolbox	2	1	CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCC[NH+](CC)CC)ccc1N	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1N,CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N	mol33771	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
1.03999996185303	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
2.6800000667572	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
1.39999997615814	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
2.34500002861023	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.3199999332428	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.29999995231628	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.49000000953674	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])cc1[NH3+]	COc1ccc([N+](=O)[O-])cc1N	mol1693	COc1ccc([N+](=O)[O-])cc1N
4.84999990463257	QSARToolbox	1	0	CC(C)c1ccc([NH3+])cc1	CC(C)c1ccc(N)cc1	mol1687	CC(C)c1ccc(N)cc1
0.920000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.560000002384186	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.670000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.610000014305115	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
6.25	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.69000005722046	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
2.20000004768372	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
1.48000001907349	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
0.990000009536743	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
2.19000005722046	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
1.38999998569489	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.45000004768372	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.16999995708466	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.5	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.60000002384186	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.54999995231628	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.85000002384186	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.36000001430511	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
5.0	QSARToolbox	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
4.90000009536743	QSARToolbox	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
11.3999996185303	QSARToolbox	1	0	C[NH2+]C1CCCCC1	CNC1CCCCC1	mol2056	CNC1CCCCC1
3.3199999332428	QSARToolbox	1	0	O[NH2+]c1ccccc1	ONc1ccccc1	mol3355	ONc1ccccc1
5.92000007629395	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.8899998664856	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.96999979019165	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
6.11999988555908	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
6.0	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.98999977111816	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
9.39999961853027	QSARToolbox	1	0	[NH3+]Cc1cccc(F)c1	NCc1cccc(F)c1	mol1554	NCc1cccc(F)c1
9.10000038146973	QSARToolbox	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
2.99000000953674	QSARToolbox	1	0	[NH3+]c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	mol33175	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
5.90000009536743	QSARToolbox	1	0	COc1ccc([NH2+]c2ccc(N)cc2)cc1,COc1ccc(Nc2ccc([NH3+])cc2)cc1	COc1ccc(Nc2ccc(N)cc2)cc1	mol14545	COc1ccc(Nc2ccc(N)cc2)cc1
5.13000011444092	QSARToolbox	1	0	c1ccc(Cc2cccc[nH+]2)cc1	c1ccc(Cc2ccccn2)cc1	mol3626	c1ccc(Cc2ccccn2)cc1
1.08000004291534	QSARToolbox	0	-1	Cc1cccc(NCS(=O)(=O)O)c1,Cc1cccc([NH2+]CS(=O)(=O)[O-])c1	Cc1cccc(NCS(=O)(=O)[O-])c1	mol33772	Cc1cccc(NCS(=O)(=O)O)c1
3.38000011444092	QSARToolbox	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
10.6499996185303	QSARToolbox	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.289999961853	QSARToolbox	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
8.3100004196167	QSARToolbox	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
0.920000016689301	QSARToolbox	0	-1	O=S(=O)(O)CNc1ccccc1,O=S(=O)([O-])C[NH2+]c1ccccc1	O=S(=O)([O-])CNc1ccccc1	mol33773	O=S(=O)(O)CNc1ccccc1
8.82999992370606	QSARToolbox	0	-1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	[O-]c1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
5.67999982833862	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.8899998664856	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.71999979019165	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.03000020980835	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
9.18000030517578	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.19999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.14000034332275	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.23999977111816	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
6.51000022888184	QSARToolbox	1	0	CCc1ccc(C)[nH+]c1	CCc1ccc(C)nc1	mol3705	CCc1ccc(C)nc1
4.40000009536743	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.34999990463257	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
3.5	QSARToolbox	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.80000019073486	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.90000009536743	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
9.60999965667725	QSARToolbox	1	0	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
2.20000004768372	QSARToolbox	2	1	[NH3+]CCc1cc[nH][nH+]1	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
5.80000019073486	QSARToolbox	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
8.48999977111816	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.64999961853027	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.35999965667725	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
6.51999998092651	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
4.21000003814697	QSARToolbox	0	-1	CCC[As](=O)(O)O	CCC[As](=O)([O-])O	mol33110	CCC[As](=O)(O)O
9.89999961853027	QSARToolbox	-1	-2	CCC[As](=O)([O-])O	CCC[As](=O)([O-])[O-]	mol33110	CCC[As](=O)(O)O
9.30000019073486	QSARToolbox	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
9.52999973297119	QSARToolbox	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.63000011444092	QSARToolbox	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
4.15000009536743	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.25	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.55999994277954	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.01000022888184	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.42000007629395	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
3.96000003814697	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
3.91000008583069	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.63000011444092	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.53999996185303	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
4.90999984741211	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.17000007629395	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.82000017166138	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.78999996185303	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
0.899999976158142	QSARToolbox	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.709999978542328	QSARToolbox	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
4.09999990463257	QSARToolbox	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
0.72000002861023	QSARToolbox	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.490000009536743	QSARToolbox	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
7.11999988555908	QSARToolbox	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
9.82999992370606	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.02999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.61999988555908	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.35000038146973	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.30000019073486	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.60999965667725	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.27999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.69999980926514	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.64000034332275	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
4.44000005722046	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.01999998092651	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.32000017166138	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.02999997138977	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.20000004768372	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.53000020980835	QSARToolbox	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
10.8000001907349	QSARToolbox	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
7.63000011444092	QSARToolbox	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.3599996566772	QSARToolbox	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.42000007629395	QSARToolbox	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.5600004196167	QSARToolbox	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
4.03000020980835	QSARToolbox	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
4.21999979019165	QSARToolbox	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
2.70000004768372	QSARToolbox	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
8.68000030517578	QSARToolbox	2	1	C[NH2+]CCC[NH2+]C	CNCCC[NH2+]C	mol15956	CNCCCNC
10.6999998092651	QSARToolbox	1	0	CNCCC[NH2+]C	CNCCCNC	mol15956	CNCCCNC
8.31999969482422	QSARToolbox	2	1	CC[NH2+]CC#CC[NH2+]CC	CCNCC#CC[NH2+]CC	mol13108	CCNCC#CCNCC
4.94999980926514	QSARToolbox	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	mol14772	CCCCCCCC/C=C\CCCCCCCC(=O)O
12.5600004196167	QSARToolbox	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.6499996185303	QSARToolbox	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
8.88000011444092	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol18246	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
8.14999961853027	QSARToolbox	1	0	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5	mol5229	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
9.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2c([O-])cccc12,O=S(=O)([O-])c1cccc2c(O)cccc12	O=S(=O)([O-])c1cccc2c([O-])cccc12	mol11304	O=S(=O)(O)c1cccc2c(O)cccc12
3.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O	mol1108	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
8.64000034332275	QSARToolbox	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
8.60999965667725	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])cc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc([O-])ccc2c1	mol11313	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
4.19000005722046	QSARToolbox	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
8.25	QSARToolbox	0	-1	O=c1[nH]c2ccccc2c(=O)o1	O=c1[n-]c2ccccc2c(=O)o1	mol12840	O=c1[nH]c2ccccc2c(=O)o1
5.75	QSARToolbox	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
1.4099999666214	QSARToolbox	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	mol23078	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
2.96000003814697	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.04999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.29999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
5.6100001335144	QSARToolbox	1	0	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
4.55999994277954	QSARToolbox	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.65999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
8.27999973297119	QSARToolbox	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.22999954223633	QSARToolbox	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.25	QSARToolbox	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.61999988555908	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.52999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.7200002670288	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.44999980926514	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8699998855591	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8999996185303	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.1000003814697	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.51000022888184	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
9.1899995803833	QSARToolbox	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
10.0200004577637	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
0.610000014305115	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])s1,Nc1[nH+]cc([N+](=O)[O-])s1	Nc1ncc([N+](=O)[O-])s1	mol13679	Nc1ncc([N+](=O)[O-])s1
5.34000015258789	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.23999977111816	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
8.61999988555908	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.3439998626709	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.21999979019165	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
-0.939999997615814	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
10.1300001144409	QSARToolbox	1	0	CC(C)([NH3+])Cc1ccccc1	CC(C)(N)Cc1ccccc1	mol14193	CC(C)(N)Cc1ccccc1
7.78000020980835	QSARToolbox	1	0	OCCN1CC[NH+](CCO)CC1	OCCN1CCN(CCO)CC1	mol12596	OCCN1CCN(CCO)CC1
9.0	QSARToolbox	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.0600004196167	QSARToolbox	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.10000038146973	QSARToolbox	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
3.60999989509583	QSARToolbox	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
8.48999977111816	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
8.23999977111816	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
3.86999988555908	QSARToolbox	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
8.18000030517578	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
8.52999973297119	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
6.05000019073486	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
6.6100001335144	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.68000030517578	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
4.55000019073486	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NCl)cc1	Cc1ccc(S(=O)(=O)[N-]Cl)cc1	mol28382	Cc1ccc(S(=O)(=O)NCl)cc1
5.46000003814697	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
13.1000003814697	QSARToolbox	-1	-2	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
8.89000034332275	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
5.07999992370606	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
8.76000022888184	QSARToolbox	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
6.23999977111816	QSARToolbox	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
3.6800000667572	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.55999994277954	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.79999995231628	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
9.34000015258789	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
8.69999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
2.52999997138977	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.70000004768372	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.90000009536743	QSARToolbox	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
5.90000009536743	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
5.69999980926514	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.32999992370606	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.90999984741211	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.32000017166138	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.85000038146973	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.39999961853027	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.13000011444092	QSARToolbox	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.15999984741211	QSARToolbox	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.28999996185303	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2ccc([O-])cc12,O=S(=O)([O-])c1cccc2ccc(O)cc12	O=S(=O)([O-])c1cccc2ccc([O-])cc12	mol11305	O=S(=O)(O)c1cccc2ccc(O)cc12
3.20000004768372	QSARToolbox	0	-1	[NH3+]c1cc(S(=O)(=O)[O-])cc2ccccc12,Nc1cc(S(=O)(=O)O)cc2ccccc12	Nc1cc(S(=O)(=O)[O-])cc2ccccc12	mol5283	Nc1cc(S(=O)(=O)O)cc2ccccc12
3.99000000953674	QSARToolbox	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
4.26999998092651	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.42999982833862	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.42000007629395	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
6.23999977111816	QSARToolbox	1	0	CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	mol15402	CCCCOc1ccc(OCCCN2CCOCC2)cc1
9.30000019073486	QSARToolbox	1	0	[NH3+]Cc1ccc(F)cc1	NCc1ccc(F)cc1	mol2513	NCc1ccc(F)cc1
5.67000007629395	QSARToolbox	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
2.33999991416931	QSARToolbox	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
11.1700000762939	QSARToolbox	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCI	O=C([O-])CCI	mol1930	O=C(O)CCI
4.09000015258789	QSARToolbox	1	0	Nc1cccc(N)[nH+]1,Nc1cccc([NH3+])n1	Nc1cccc(N)n1	mol25047	Nc1cccc(N)n1
11.5200004577637	QSARToolbox	0	-1	CCNC(=S)OC(C)C	CC[N-]C(=S)OC(C)C	mol9921	CCNC(=S)OC(C)C
9.43000030517578	QSARToolbox	1	0	CNCC[NH+](C)C,C[NH2+]CCN(C)C	CNCCN(C)C	mol33774	CNCCN(C)C
11.1000003814697	QSARToolbox	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
12.3999996185303	QSARToolbox	1	0	""	""	mol2035	[H]/N=C(/C)N
12.1000003814697	QSARToolbox	1	0	""	""	mol2035	[H]/N=C(/C)N
8.07999992370606	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=[OH+])CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5
2.90000009536743	QSARToolbox	1	0	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.30000019073486	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.39999961853027	QSARToolbox	-3	-4	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.59000015258789	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1CO	Cc1[n-]c(=O)[nH]c(=O)c1CO,Cc1[nH]c(=O)[n-]c(=O)c1CO,Cc1[nH]c(=O)[nH]c(=O)c1C[O-]	mol33776	Cc1[nH]c(=O)[nH]c(=O)c1CO
3.16000008583069	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
0.140000000596046	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
2.88000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
14.1400003433228	QSARToolbox	-3	-4	O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@H]([O-])C(=O)O	O=C([O-])[C-]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)[O-],O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-]([O-])[C@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
9.07999992370606	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.80000019073486	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.52999973297119	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
1.87999999523163	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.21000003814697	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.1199998855591	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.33999991416931	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.24000000953674	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.6700000762939	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.10999989509583	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.5600004196167	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.3599996566772	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.710000038147	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
9.85999965667725	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.17000007629395	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.6099996566772	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.7600002288818	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.30999994277954	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.85000002384186	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.8100004196167	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
8.69999980926514	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1	mol33636	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
8.42000007629395	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1	mol33636	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
4.6399998664856	QSARToolbox	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
1.87000000476837	QSARToolbox	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
8.60000038146973	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.01999998092651	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
14.5	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.70000004768372	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
7.59000015258789	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
8.30000019073486	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.27000045776367	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.28999996185303	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
2.5	QSARToolbox	1	0	O=C(O)C[NH+](CCO)CCO	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.09000015258789	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.10999965667725	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.80000019073486	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
9.55000019073486	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
9.52000045776367	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
9.30000019073486	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.17999982833862	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
6.76000022888184	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
6.65000009536743	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
8.10000038146973	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.78999996185303	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.90000009536743	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
6.1100001335144	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
5.98999977111816	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.03999996185303	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
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11.2600002288818	QSARToolbox	-3	-4	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
13.2600002288818	QSARToolbox	-4	-5	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
9.40999984741211	QSARToolbox	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
8.64000034332275	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
8.64999961853027	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
8.19999980926514	QSARToolbox	0	-1	Nc1nc([S-])c2[nH]cnc2[nH+]1,[NH3+]c1nc([S-])c2[nH]cnc2n1,Nc1nc(S)c2[nH]cnc2n1,Nc1nc([S-])c2[nH]c[nH+]c2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
5.51000022888184	QSARToolbox	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
9.65999984741211	QSARToolbox	1	0	[NH3+]CCc1ccc(Cl)cc1	NCCc1ccc(Cl)cc1	mol13033	NCCc1ccc(Cl)cc1
3.9300000667572	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.26000022888184	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
0.990000009536743	QSARToolbox	2	1	Nc1cc[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc[nH+]1,[NH3+]c1ccnc([NH3+])n1,Nc1cc[nH+]c([NH3+])n1,Nc1nccc([NH3+])[nH+]1,Nc1ccnc([NH3+])[nH+]1	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	mol4124	Nc1ccnc(N)n1
5.90999984741211	QSARToolbox	0	-1	C1=Nc2cccc3cccc(c23)N1	C1=Nc2cccc3cccc(c23)[N-]1	mol5065	C1=Nc2cccc3cccc(c23)N1
4.65000009536743	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.65999984741211	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.51999998092651	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.6100001335144	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.48000001907349	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.46999979019165	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.0	QSARToolbox	1	0	c1cnc2ccc3[nH+]cccc3c2c1	c1cnc2ccc3ncccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.40000009536743	QSARToolbox	2	1	c1c[nH+]c2ccc3[nH+]cccc3c2c1	c1cnc2ccc3[nH+]cccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.20000004768372	QSARToolbox	1	0	c1ccc2c(c1)n[nH+]c1ccccc12	c1ccc2c(c1)nnc1ccccc12	mol5043	c1ccc2c(c1)nnc1ccccc12
4.25	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.32999992370606	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.15999984741211	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.21000003814697	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.79999995231628	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.90000009536743	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1cc[nH]c12	c1cnc2c(c1)ccc1cc[nH]c12	mol33779	c1cnc2c(c1)ccc1cc[nH]c12
3.47000002861023	QSARToolbox	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
2.28999996185303	QSARToolbox	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
3.60999989509583	QSARToolbox	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
3.75999999046326	QSARToolbox	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
3.50999999046326	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.4300000667572	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.49000000953674	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.5	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
-5.5	QSARToolbox	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1
-0.819999992847443	QSARToolbox	1	0	c1ccc2[nH+]ncnc2c1,c1ccc2n[nH+]cnc2c1,c1ccc2[nH+]cnnc2c1	c1ccc2nncnc2c1	mol4687	c1ccc2nncnc2c1
5.59999990463257	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.34999990463257	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.61999988555908	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.26000022888184	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.05000019073486	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.44999980926514	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.23999977111816	QSARToolbox	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
1.38999998569489	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.29999995231628	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
4.48000001907349	QSARToolbox	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
12.1000003814697	QSARToolbox	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
2.83999991416931	QSARToolbox	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.78999996185303	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.64000010490417	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.65000009536743	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.1800003051758	QSARToolbox	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.52999997138977	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.66000008583069	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.48000001907349	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
9.59000015258789	QSARToolbox	0	-1	c1nc[nH]n1	c1nc[n-]n1	mol4288	c1nc[nH]n1
2.5	QSARToolbox	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
2.50999999046326	QSARToolbox	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
4.8600001335144	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.78999996185303	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.88000011444092	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
2.98000001907349	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.32999992370605	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.24000000953674	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.96000003814697	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
1.29999995231628	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.23000001907349	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
-6.30000019073486	QSARToolbox	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1
11.7799997329712	QSARToolbox	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
10.5500001907349	QSARToolbox	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
1.74000000953674	QSARToolbox	5	4	C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1	C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CCN1	mol33781	C1CNCCNCCNCCNCCN1
5.86999988555908	QSARToolbox	3	2	C1CNCC[NH2+]CC[NH2+]CC[NH2+]CCNCCN1,C1C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCN1,C1CNCC[NH2+]CC[NH2+]CCNCC[NH2+]CCN1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
9.48999977111816	QSARToolbox	2	1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	C1CNCCNCC[NH2+]CCNCCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
8.72999954223633	QSARToolbox	2	1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	C1CNCCNCC[NH2+]CCNCCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
6.48000001907349	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
7.82000017166138	QSARToolbox	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+]CC[S@](=O)O	[NH3+]CC[S@](=O)[O-],NCC[S@](=O)O	mol8977	NCCS(=O)O
4.34999990463257	QSARToolbox	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
15.3400001525879	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
1.12000000476837	QSARToolbox	1	0	O[n+]1c2ccccc2nc2ccccc21,[O-][n+]1c2ccccc2[nH+]c2ccccc21	[O-][n+]1c2ccccc2nc2ccccc21	mol33783	[O-][n+]1c2ccccc2nc2ccccc21
7.63000011444092	QSARToolbox	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
4.44000005722046	QSARToolbox	1	0	[NH3+]Nc1cc(Cl)ccc1Cl,N[NH2+]c1cc(Cl)ccc1Cl	NNc1cc(Cl)ccc1Cl	mol8839	NNc1cc(Cl)ccc1Cl
6.55000019073486	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
9.5	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.46000003814697	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.52999973297119	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.4399995803833	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.31999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.42000007629395	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.22999954223633	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.94999980926514	QSARToolbox	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
1.20000004768372	QSARToolbox	1	0	c1cnc2[nH+]ccnc2c1,c1c[nH+]c2nccnc2c1,c1cnc2ncc[nH+]c2c1	c1cnc2nccnc2c1	mol4689	c1cnc2nccnc2c1
5.90999984741211	QSARToolbox	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
8.27999973297119	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
6.0	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
7.61999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(c2ccccc2)C1=O	mol33784	CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O
2.44000005722046	QSARToolbox	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
2.35999989509583	QSARToolbox	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
-0.439999997615814	QSARToolbox	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
-0.340000003576279	QSARToolbox	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
3.66000008583069	QSARToolbox	1	0	[NH3+]c1ccc(F)c(Cl)c1	Nc1ccc(F)c(Cl)c1	mol1650	Nc1ccc(F)c(Cl)c1
1.89999997615814	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1F	Nc1cc([N+](=O)[O-])ccc1F	mol2215	Nc1cc([N+](=O)[O-])ccc1F
8.35999965667725	QSARToolbox	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.14000010490417	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
6.0	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
6.09999990463257	QSARToolbox	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
2.97000002861023	QSARToolbox	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
3.0	QSARToolbox	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
-0.439999997615814	QSARToolbox	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
7.30000019073486	QSARToolbox	0	-1	CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O	CCC1(c2ccc(O)cc2)C(=O)[N-]C(=O)NC1=O,CCC1(c2ccc([O-])cc2)C(=O)NC(=O)NC1=O	mol33786	CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
3.33999991416931	QSARToolbox	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.41000008583069	QSARToolbox	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
-2.25	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
-2.30999994277954	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
3.99000000953674	QSARToolbox	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
9.25	QSARToolbox	0	-1	O=C(Nc1ccc(Cl)cc1)C(F)(F)F	O=C([N-]c1ccc(Cl)cc1)C(F)(F)F	mol33787	O=C(Nc1ccc(Cl)cc1)C(F)(F)F
11.3299999237061	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)F	[O-]CC(F)(F)C(F)(F)F	mol31159	OCC(F)(F)C(F)(F)F
6.76000022888184	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.59000015258789	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.15999984741211	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
12.5	QSARToolbox	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.5699999332428	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.45000004768372	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
8.71000003814697	QSARToolbox	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
8.69999980926514	QSARToolbox	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
7.73000001907349	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.94999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.88000011444092	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
8.22000026702881	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.75	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.57999992370606	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
6.84000015258789	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.90000009536743	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.69999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
3.79999995231628	QSARToolbox	1	0	C[N+](C)(C)C[C@@H](O)CC(=O)O	C[N+](C)(C)C[C@@H]([O-])CC(=O)O,C[N+](C)(C)C[C@@H](O)CC(=O)[O-]	mol33788	C[N+](C)(C)CC(O)CC(=O)[O-]
6.96999979019165	QSARToolbox	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
3.79999995231628	QSARToolbox	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
7.63000011444092	QSARToolbox	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
7.51000022888184	QSARToolbox	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
7.57000017166138	QSARToolbox	0	-1	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1	Nc1ccc(C([O-])(c2ccc(N)cc2)c2ccc(N)cc2)cc1	mol3548	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
9.22999954223633	QSARToolbox	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccccc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
8.67000007629395	QSARToolbox	1	0	CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol14951	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
4.44999980926514	QSARToolbox	0	-1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)[N-]CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol33789	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.44999980926514	QSARToolbox	0	-1	COc1c(C)cc(C=O)c(C=O)c1C(=O)O	COc1c(C)cc(C=O)c(C=O)c1C(=O)[O-]	mol33791	COc1c(C)cc(C=O)c(C=O)c1C(=O)O
9.14000034332275	QSARToolbox	-1	-2	O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccccc2)oc2cc(O)cc([O-])c12	O=c1cc(-c2ccccc2)oc2cc([O-])cc([O-])c12	mol29666	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
6.44000005722046	QSARToolbox	0	-1	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc([O-])c(O)c2o1,O=c1ccc2ccc(O)c([O-])c2o1	mol13715	O=c1ccc2ccc(O)c(O)c2o1
7.96999979019165	QSARToolbox	0	-1	O=c1ccc2c(O)c3ccoc3cc2o1	O=c1ccc2c([O-])c3ccoc3cc2o1	mol33792	O=c1ccc2c(O)c3ccoc3cc2o1
9.19999980926514	QSARToolbox	-1	-2	O=c1c(-c2ccc([O-])cc2)coc2cc(O)ccc12,O=c1c(-c2ccc(O)cc2)coc2cc([O-])ccc12	O=c1c(-c2ccc([O-])cc2)coc2cc([O-])ccc12	mol33793	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
4.73999977111816	QSARToolbox	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
14.5	QSARToolbox	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.55000019073486	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
7.94999980926514	QSARToolbox	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
3.64000010490417	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
8.15999984741211	QSARToolbox	-1	-2	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	O=C([O-])CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.61999988555908	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
4.53000020980835	QSARToolbox	0	-1	CC1=C(CCC(=O)O)C(=O)NC1=O	CC1=C(CCC(=O)[O-])C(=O)NC1=O,CC1=C(CCC(=O)O)C(=O)[N-]C1=O	mol33794	CC1=C(CCC(=O)O)C(=O)NC1=O
11.1999998092651	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.80000019073486	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
-9.40999984741211	QSARToolbox	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3380	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
8.72000026702881	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,[O-][C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2	mol33795	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
9.0	QSARToolbox	0	-1	COc1ccc2c(c1[O-])C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3,COc1ccc2c(c1O)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	COc1ccc2c(c1[O-])CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	mol15013	COc1ccc2c(c1O)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
2.04999995231628	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.28999996185303	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.09999990463257	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
2.16000008583069	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
2.20000004768372	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.32999992370606	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.38000011444092	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.47999954223633	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.11999988555908	QSARToolbox	-1	-2	O=c1cc(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12	mol33796	O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
9.25	QSARToolbox	-1	-2	O=c1c([O-])c(-c2ccccc2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])ccc12	O=c1c([O-])c(-c2ccccc2)oc2cc([O-])ccc12	mol33797	O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
12.4700002670288	QSARToolbox	0	-1	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O,[O-][C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	mol33798	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
10.4499998092651	QSARToolbox	1	0	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.400000005960465	QSARToolbox	2	1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
4.80999994277954	QSARToolbox	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
8.69999980926514	QSARToolbox	1	0	COC(=O)C1=CCC[NH2+]C1	COC(=O)C1=CCCNC1	mol13039	COC(=O)C1=CCCNC1
3.32999992370605	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1cc[nH+]cc1,O=C(N/[NH+]=C/c1ccccc1O)c1ccncc1	O=C(N/N=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1ccncc1,O=C(N/[NH+]=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
2.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2o1	O=C([O-])c1cc2ccccc2o1	mol12743	O=C(O)c1cc2ccccc2o1
10.3000001907349	QSARToolbox	0	-1	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	NOCC[C@H](N)C(=O)[O-]	mol5335	NOCC[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	NOCC[C@H](N)C(=O)[O-]	mol5335	NOCC[C@H](N)C(=O)O
8.40999984741211	QSARToolbox	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol5339	N[C@@H](CS(=O)(=O)O)C(=O)O
9.06999969482422	QSARToolbox	0	-1	CN1CCC=C(C(=O)O)C1,C[NH+]1CCC=C(C(=O)[O-])C1	CN1CCC=C(C(=O)[O-])C1	mol5157	CN1CCC=C(C(=O)O)C1
4.67999982833862	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
8.10000038146973	QSARToolbox	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1,O=C1C=CC(=Nc2ccc(O)cc2)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1	mol5760	O=C1C=CC(=Nc2ccc(O)cc2)C=C1
3.67000007629395	QSARToolbox	0	-1	O=C(O)CNC(=O)Cc1ccccc1	O=C([O-])CNC(=O)Cc1ccccc1	mol23395	O=C(O)CNC(=O)Cc1ccccc1
8.89999961853027	QSARToolbox	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.85999965667725	QSARToolbox	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
6.48999977111816	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.55999994277954	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.26999998092651	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.34999990463257	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.42000007629395	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
11.289999961853	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.3999996185303	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.039999961853	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
5.88000011444092	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
3.91000008583069	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
8.11999988555908	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
4.1100001335144	QSARToolbox	0	-1	O=C([O-])CC[NH2+]CCC(=O)O,O=C(O)CCNCCC(=O)O	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	mol29400	O=C(O)CCNCCC(=O)O
9.60999965667725	QSARToolbox	-1	-2	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	O=C([O-])CCNCCC(=O)[O-]	mol29400	O=C(O)CCNCCC(=O)O
2.54999995231628	QSARToolbox	0	-1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	mol33800	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
7.71000003814697	QSARToolbox	0	-1	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O	CCC1(N2CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11621	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O
6.90000009536743	QSARToolbox	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.96000003814697	QSARToolbox	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.40000009536743	QSARToolbox	0	-1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1	mol12265	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
7.48000001907349	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.48999977111816	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
0.140000000596046	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.600000023841858	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.170000001788139	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
3.30999994277954	QSARToolbox	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.19000005722046	QSARToolbox	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.39999997615814	QSARToolbox	0	-1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
0.800000011920929	QSARToolbox	-2	-3	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.25999999046326	QSARToolbox	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.51999998092651	QSARToolbox	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
11.7399997711182	QSARToolbox	0	-1	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	mol5159	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
11.7200002670288	QSARToolbox	0	-1	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	mol5159	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
8.09000015258789	QSARToolbox	-1	-2	O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
10.0	QSARToolbox	-1	-2	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-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10.1000003814697	QSARToolbox	-1	-2	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3o2)cc1O	mol33803	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
6.0	QSARToolbox	0	-1	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O)cc3o2)cc1O	mol33804	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
8.47000026702881	QSARToolbox	1	0	C[NH+](C)CCc1c[nH]c2cccc(O)c12	CN(C)CCc1c[nH]c2cccc(O)c12,C[NH+](C)CCc1c[nH]c2cccc([O-])c12	mol15740	CN(C)CCc1c[nH]c2cccc(O)c12
7.30000019073486	QSARToolbox	0	-1	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	[O-]c1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
2.59999990463257	QSARToolbox	1	0	Oc1c(Br)cc(Br)c2ccc[nH+]c12	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
2.61999988555908	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	mol33805	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
10.8699998855591	QSARToolbox	1	0	OC[C@H]1CC[NH+]2CCC[C@@H]12	OC[C@H]1CCN2CCC[C@@H]12	mol5198	OC[C@H]1CCN2CCC[C@@H]12
3.47000002861023	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.75999999046326	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.85999989509583	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.40000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.70000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
11.3500003814697	QSARToolbox	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
1.36000001430511	QSARToolbox	1	0	[NH3+]c1ccccc1C=O	Nc1ccccc1C=O	mol2216	Nc1ccccc1C=O
5.32000017166138	QSARToolbox	1	0	Cc1ccccc1N[NH3+],Cc1ccccc1[NH2+]N	Cc1ccccc1NN	mol8866	Cc1ccccc1NN
5.76000022888184	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
8.60999965667725	QSARToolbox	-1	-2	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
10.9200000762939	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
3.69000005722046	QSARToolbox	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
9.05000019073486	QSARToolbox	0	-1	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc([O-])c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)cc2o1	mol33807	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
8.39999961853027	QSARToolbox	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
8.25	QSARToolbox	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
7.0	QSARToolbox	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.71000003814697	QSARToolbox	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.92000007629395	QSARToolbox	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
8.63000011444092	QSARToolbox	1	0	[NH3+]C(CO)CO	NC(CO)CO	mol15893	NC(CO)CO
2.09999990463257	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	[CH2-][n+]1cccc(C(=O)O)c1,C[n+]1cccc(C(=O)[O-])c1	mol33808	C[n+]1cccc(C(=O)[O-])c1
2.03999996185303	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	[CH2-][n+]1cccc(C(=O)O)c1,C[n+]1cccc(C(=O)[O-])c1	mol33808	C[n+]1cccc(C(=O)[O-])c1
5.26000022888184	QSARToolbox	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.42999982833862	QSARToolbox	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
4.19999980926514	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.3600001335144	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.21000003814697	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.23999977111816	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.23000001907349	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.08999991416931	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.6800000667572	QSARToolbox	0	-1	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
5.32000017166138	QSARToolbox	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.48999977111816	QSARToolbox	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.34000015258789	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.15999984741211	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.30000019073486	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
-0.430000007152557	QSARToolbox	1	0	CCCC(N)=[OH+]	CCCC(N)=O	mol3172	CCCC(N)=O
4.57000017166138	QSARToolbox	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
2.23000001907349	QSARToolbox	2	1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	mol33809	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
5.19999980926514	QSARToolbox	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
9.22000026702881	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol13942	C[C@@H]([C@H](O)c1ccccc1)N(C)C
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
10.6700000762939	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.86000001430511	QSARToolbox	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
11.5500001907349	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.4700002670288	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.28999996185303	QSARToolbox	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
9.92000007629395	QSARToolbox	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.88000011444092	QSARToolbox	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
8.9399995803833	QSARToolbox	0	-1	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
6.0	QSARToolbox	0	-1	N#CC(C#N)=NNc1cccc(Cl)c1	N#CC(C#N)=N[N-]c1cccc(Cl)c1	mol13221	N#CC(C#N)=NNc1cccc(Cl)c1
6.82999992370606	QSARToolbox	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
1.72000002861023	QSARToolbox	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
1.75999999046326	QSARToolbox	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
7.82999992370606	QSARToolbox	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
6.40000009536743	QSARToolbox	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.8100004196167	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.85999965667725	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
0.419999986886978	QSARToolbox	1	0	CC(C)C(N)=[OH+]	CC(C)C(N)=O	mol3174	CC(C)C(N)=O
10.960000038147	QSARToolbox	-1	-2	O=S(=O)([O-])c1c(O)ccc2ccccc12,O=S(=O)(O)c1c([O-])ccc2ccccc12	O=S(=O)([O-])c1c([O-])ccc2ccccc12	mol11302	O=S(=O)(O)c1c(O)ccc2ccccc12
7.46000003814697	QSARToolbox	0	-1	Oc1cccc2cccc(O)c12	[O-]c1cccc2cccc(O)c12	mol11180	Oc1cccc2cccc(O)c12
-0.709999978542328	QSARToolbox	1	0	Cc1cccc([N+](=O)[O-])c1[NH3+]	Cc1cccc([N+](=O)[O-])c1N	mol2541	Cc1cccc([N+](=O)[O-])c1N
8.65999984741211	QSARToolbox	0	-1	Oc1ccc2ccccc2c1Br	[O-]c1ccc2ccccc2c1Br	mol33811	Oc1ccc2ccccc2c1Br
3.29999995231628	QSARToolbox	0	-1	O=C(O)COc1c(Cl)cccc1Cl	O=C([O-])COc1c(Cl)cccc1Cl	mol10502	O=C(O)COc1c(Cl)cccc1Cl
6.5	QSARToolbox	0	-1	O=C1CN(C(=O)c2ccccc2)C(=S)N1	O=C1CN(C(=O)c2ccccc2)C(=S)[N-]1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
4.40000009536743	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
4.3600001335144	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
3.92000007629395	QSARToolbox	0	-1	Cc1ccc(O)cc1C(=O)O	Cc1ccc(O)cc1C(=O)[O-],Cc1ccc([O-])cc1C(=O)O	mol10407	Cc1ccc(O)cc1C(=O)O
4.71000003814697	QSARToolbox	0	-1	Cc1cc(O)ccc1C(=O)O	Cc1cc([O-])ccc1C(=O)O,Cc1cc(O)ccc1C(=O)[O-]	mol10408	Cc1cc(O)ccc1C(=O)O
-0.899999976158142	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])c([NH3+])c1	Cc1ccc([N+](=O)[O-])c(N)c1	mol2540	Cc1ccc([N+](=O)[O-])c(N)c1
9.13000011444092	QSARToolbox	1	0	[NH3+]c1ccnc2ccccc12,Nc1cc[nH+]c2ccccc12	Nc1ccnc2ccccc12	mol4348	Nc1ccnc2ccccc12
8.68000030517578	QSARToolbox	1	0	[NH3+]c1ccnc2ccccc12,Nc1cc[nH+]c2ccccc12	Nc1ccnc2ccccc12	mol4348	Nc1ccnc2ccccc12
0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.5	QSARToolbox	1	0	CC(=[OH+])N(C)c1ccccc1	CC(=O)N(C)c1ccccc1	mol3311	CC(=O)N(C)c1ccccc1
1.62999999523163	QSARToolbox	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
5.63000011444092	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.48000001907349	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.59000015258789	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.44999980926514	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
8.88000011444092	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.77000045776367	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.17000007629395	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.3600001335144	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.15000009536743	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.0600004196167	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.30000019073486	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.28000020980835	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.17999982833862	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.80000019073486	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.89999961853027	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
6.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.6100001335144	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
7.30000019073486	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.40000009536743	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
5.88000011444092	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
5.84000015258789	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
8.03999996185303	QSARToolbox	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
8.0	QSARToolbox	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
3.0	QSARToolbox	2	1	c1c[nH+]cc(-c2ccc[nH+]c2)c1	c1cncc(-c2ccc[nH+]c2)c1	mol3785	c1cncc(-c2cccnc2)c1
4.59999990463257	QSARToolbox	1	0	c1cncc(-c2ccc[nH+]c2)c1	c1cncc(-c2cccnc2)c1	mol3785	c1cncc(-c2cccnc2)c1
1.19000005722046	QSARToolbox	2	1	c1ccc(-c2cc[nH+]cc2)[nH+]c1	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	mol3784	c1ccc(-c2ccncc2)nc1
4.76999998092651	QSARToolbox	1	0	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	c1ccc(-c2ccncc2)nc1	mol3784	c1ccc(-c2ccncc2)nc1
1.51999998092651	QSARToolbox	2	1	c1ccc(-c2ccc[nH+]c2)[nH+]c1	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	mol3783	c1ccc(-c2cccnc2)nc1
4.42000007629395	QSARToolbox	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
2.94000005722046	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
4.32999992370606	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
6.76999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.46000003814697	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.44999980926514	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
5.38000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.51999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.57000017166138	QSARToolbox	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.59999990463257	QSARToolbox	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
3.57999992370605	QSARToolbox	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
10.3800001144409	QSARToolbox	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
9.06999969482422	QSARToolbox	-1	-2	O=S(=O)([O-])c1cccc(O)c1,O=S(=O)(O)c1cccc([O-])c1	O=S(=O)([O-])c1cccc([O-])c1	mol30589	O=S(=O)(O)c1cccc(O)c1
5.19999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
4.94999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
3.09999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
4.32000017166138	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
4.23000001907349	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.28000020980835	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.23199987411499	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.28200006484985	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.40000009536743	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.92000007629395	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.8600001335144	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
14.0	QSARToolbox	0	-1	OCc1ccccn1	[O-]Cc1ccccn1,O[CH-]c1ccccn1	mol6502	OCc1ccccn1
4.76000022888184	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
4.69999980926514	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
3.46000003814697	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
2.92000007629395	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1	O=C([O-])COc1ccc(Cl)c(Cl)c1	mol10503	O=C(O)COc1ccc(Cl)c(Cl)c1
4.42999982833862	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.67000007629395	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
5.5	QSARToolbox	1	0	[NH3+]Nc1ccc(Br)cc1,N[NH2+]c1ccc(Br)cc1	NNc1ccc(Br)cc1	mol8813	NNc1ccc(Br)cc1
6.40000009536743	QSARToolbox	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.46999979019165	QSARToolbox	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
3.75	QSARToolbox	0	-1	C=CC[As](=O)(O)O	C=CC[As](=O)([O-])O	mol9062	C=CC[As](=O)(O)O
1.20000004768372	QSARToolbox	0	-1	CC(=O)OP(=O)(O)O	CC(=O)OP(=O)([O-])O	mol8955	CC(=O)OP(=O)(O)O
4.80000019073486	QSARToolbox	-1	-2	CC(=O)OP(=O)([O-])O	CC(=O)OP(=O)([O-])[O-]	mol8955	CC(=O)OP(=O)(O)O
4.90000009536743	QSARToolbox	-1	-2	CC(=O)OP(=O)([O-])O	CC(=O)OP(=O)([O-])[O-]	mol8955	CC(=O)OP(=O)(O)O
6.23000001907349	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.1399998664856	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.15000009536743	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.13000011444092	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
5.69000005722046	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.71000003814697	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.69999980926514	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
2.97000002861023	QSARToolbox	0	-1	CC(C)(Cl)C(=O)O	CC(C)(Cl)C(=O)[O-]	mol15945	CC(C)(Cl)C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1	mol1142	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
10.6400003433228	QSARToolbox	-1	-2	[O-]c1ccc2ccccc2c1-c1c(O)ccc2ccccc12	[O-]c1ccc2ccccc2c1-c1c([O-])ccc2ccccc12	mol31280	Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
6.19999980926514	QSARToolbox	0	-1	O=S1(=O)Nc2cccc3cccc1c23	O=S1(=O)[N-]c2cccc3cccc1c23	mol15117	O=S1(=O)Nc2cccc3cccc1c23
-0.150000005960464	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1C(=O)OC	COC(=O)c1cccnc1C(=O)OC	mol6472	COC(=O)c1cccnc1C(=O)OC
5.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c2ccccc12	O=[N+]([O-])c1ccc([O-])c2ccccc12	mol11289	O=[N+]([O-])c1ccc(O)c2ccccc12
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
9.27999973297119	QSARToolbox	0	-1	Oc1ccc2ccc3ccccc3c2c1	[O-]c1ccc2ccc3ccccc3c2c1	mol15803	Oc1ccc2ccc3ccccc3c2c1
7.17999982833862	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.23999977111816	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.23899984359741	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.19999980926514	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
-0.850000023841858	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
3.49000000953674	QSARToolbox	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
1.7610000371933	QSARToolbox	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.71000003814697	QSARToolbox	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
0.349999994039536	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.379999995231628	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.421999990940094	QSARToolbox	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
3.20000004768372	QSARToolbox	1	0	[NH3+]c1cc(Br)c(O)c(Br)c1	Nc1cc(Br)c(O)c(Br)c1,[NH3+]c1cc(Br)c([O-])c(Br)c1	mol3337	Nc1cc(Br)c(O)c(Br)c1
9.60000038146973	QSARToolbox	-1	-2	O=Cc1cccc(C(=O)[O-])c1O,O=Cc1cccc(C(=O)O)c1[O-]	O=Cc1cccc(C(=O)[O-])c1[O-]	mol33814	O=Cc1cccc(C(=O)O)c1O
5.0	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1O	O=Cc1cccc(C(=O)[O-])c1O,O=Cc1cccc(C(=O)O)c1[O-]	mol33814	O=Cc1cccc(C(=O)O)c1O
8.42000007629395	QSARToolbox	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.39999997615814	QSARToolbox	1	0	C[NH+](C)c1ccccc1C(=O)O	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
4.09999990463257	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3cc12	Nc1cccc2cc3ccccc3cc12	mol1106	Nc1cccc2cc3ccccc3cc12
1.63999998569489	QSARToolbox	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
1.5	QSARToolbox	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
4.59000015258789	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.61999988555908	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.59999990463257	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
3.11999988555908	QSARToolbox	1	0	Clc1cccc2ccc[nH+]c12	Clc1cccc2cccnc12	mol4381	Clc1cccc2cccnc12
5.46000003814697	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97000002861023	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.170000001788139	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.30000019073486	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.42000007629395	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.26999998092651	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
3.72000002861023	QSARToolbox	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.6800000667572	QSARToolbox	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
8.5	QSARToolbox	0	-1	Cn1c(=O)[nH]c2ncn(C)c2c1=O	Cn1c(=O)[n-]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
3.41000008583069	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol1854	O=C(O)[C@H](O)c1ccccc1
1.37000000476837	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.92000007629395	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.93199992179871	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.36699998378754	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
3.99000000953674	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
4.09999990463257	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.26999998092651	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
5.17000007629395	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
8.85999965667725	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
4.80999994277954	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.1399998664856	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
4.53999996185303	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
2.63000011444092	QSARToolbox	1	0	Clc1c[nH+]c2ccccc2c1	Clc1cnc2ccccc2c1	mol4376	Clc1cnc2ccccc2c1
8.92000007629395	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
4.98999977111816	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.34000015258789	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.80000019073486	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.28999996185303	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
5.01000022888184	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.19999980926514	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.86999988555908	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.55000019073486	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
3.21000003814697	QSARToolbox	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
5.73999977111816	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
6.21000003814697	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.61999988555908	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.30000019073486	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
12.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02999997138977	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
10.9399995803833	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.29999995231628	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
2.97000002861023	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
6.01999998092651	QSARToolbox	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
6.19999980926514	QSARToolbox	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
17.2399997711182	QSARToolbox	0	-1	Cc1ccc2[nH]ccc2c1	Cc1ccc2[n-]ccc2c1	mol7690	Cc1ccc2[nH]ccc2c1
5.80999994277954	QSARToolbox	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
6.19000005722046	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.51999998092651	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
11.8999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
13.3999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.60999989509583	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.54999995231628	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
11.3999996185303	QSARToolbox	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
7.38000011444092	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.56999969482422	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.94000005722046	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.14000034332275	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.6899995803833	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.42000007629395	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.92999982833862	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.22999954223633	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.51000022888184	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.80000019073486	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.65999984741211	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.59000015258789	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.65000009536743	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.51000022888184	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.60000038146973	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.6899995803833	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
-2.0	QSARToolbox	1	0	CCN(C#[NH+])CC	CCN(C#N)CC	mol3132	CCN(C#N)CC
2.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([As](=O)(O)O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
3.41000008583069	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([As](=O)(O)O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
7.80000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])[O-])c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
3.72000002861023	QSARToolbox	0	-1	CC(=O)Nc1ccc([As](=O)(O)O)cc1	CC(=O)[N-]c1ccc([As](=O)(O)O)cc1,CC(=O)Nc1ccc([As](=O)([O-])O)cc1	mol33139	CC(=O)Nc1ccc([As](=O)(O)O)cc1
11.8000001907349	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.6000003814697	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.4099998474121	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
4.98000001907349	QSARToolbox	1	0	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	CN(N)c1ccccc1	mol8865	CN(N)c1ccccc1
3.55999994277954	QSARToolbox	-1	-2	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
0.469999998807907	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.259999990463257	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.230000004172325	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
7.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])c(O)c1,O=C(O)c1ccc([N+](=O)[O-])c([O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol22771	O=C(O)c1ccc([N+](=O)[O-])c(O)c1
4.3899998664856	QSARToolbox	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
4.3600001335144	QSARToolbox	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.63000011444092	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.62599992752075	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65400004386902	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.40000009536743	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.46000003814697	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
6.61999988555908	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.46999979019165	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.71000003814697	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.80000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
3.57999992370605	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.55000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
3.80999994277954	QSARToolbox	0	-1	O=[As](O)(O)Cc1ccccc1	O=[As]([O-])(O)Cc1ccccc1	mol10218	O=[As](O)(O)Cc1ccccc1
1.12000000476837	QSARToolbox	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
8.30000019073486	QSARToolbox	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
4.17000007629395	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.13000011444092	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.17999982833862	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
3.16000008583069	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
0.860000014305115	QSARToolbox	1	0	NC(=[SH+])NCc1ccccc1	NC(=S)NCc1ccccc1	mol14151	NC(=S)NCc1ccccc1
4.34000015258789	QSARToolbox	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
6.19999980926514	QSARToolbox	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
5.96999979019165	QSARToolbox	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
5.71999979019165	QSARToolbox	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.57000017166138	QSARToolbox	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.03999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.40000009536743	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.78999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.84000015258789	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
3.63000011444092	QSARToolbox	1	0	Cc1ccc([NH2+]O)cc1	Cc1ccc(NO)cc1	mol24727	Cc1ccc(NO)cc1
7.98999977111816	QSARToolbox	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
2.80999994277954	QSARToolbox	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
4.34000015258789	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H]([O-])CC(=O)O,C[C@@H](O)CC(=O)[O-]	mol31766	C[C@@H](O)CC(=O)O
0.819999992847443	QSARToolbox	1	0	Brc1c[nH+]cc(Br)c1	Brc1cncc(Br)c1	mol6411	Brc1cncc(Br)c1
3.6800000667572	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.5	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.60999989509583	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.66000008583069	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.58999991416931	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
2.36999988555908	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.42000007629395	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
3.04999995231628	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.83999991416931	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.91000008583069	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
3.83999991416931	QSARToolbox	1	0	Clc1cc[nH+]cc1	Clc1ccncc1	mol3652	Clc1ccncc1
4.82000017166138	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.1199998855591	QSARToolbox	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
3.20000004768372	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
3.26999998092651	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.0900001525879	QSARToolbox	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
0.200000002980232	QSARToolbox	1	0	N#CC[NH2+]CC#N	N#CCNCC#N	mol3072	N#CCNCC#N
1.25999999046326	QSARToolbox	0	-1	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	mol10478	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
1.89999997615814	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
3.65000009536743	QSARToolbox	1	0	Clc1cccc2[nH+]cccc12	Clc1cccc2ncccc12	mol4378	Clc1cccc2ncccc12
4.90000009536743	QSARToolbox	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
10.6000003814697	QSARToolbox	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C)o1	Cc1cc(C(=O)[O-])c(C)o1	mol12943	Cc1cc(C(=O)O)c(C)o1
11.5600004196167	QSARToolbox	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
6.3600001335144	QSARToolbox	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
3.10999989509583	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.94000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.90999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
8.0600004196167	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.21000003814697	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.94999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
11.6000003814697	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(C)cc1	C[N-]S(=O)(=O)c1ccc(C)cc1	mol28346	CNS(=O)(=O)c1ccc(C)cc1
4.42000007629395	QSARToolbox	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
5.15999984741211	QSARToolbox	1	0	CC[NH+](N)c1ccccc1,CCN([NH3+])c1ccccc1	CCN(N)c1ccccc1	mol8852	CCN(N)c1ccccc1
4.34999990463257	QSARToolbox	0	-1	Cc1ccccc1CC(=O)O	Cc1ccccc1CC(=O)[O-]	mol1113	Cc1ccccc1CC(=O)O
2.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])o1	O=C([O-])c1ccc([N+](=O)[O-])o1	mol14259	O=C(O)c1ccc([N+](=O)[O-])o1
4.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccccc1	O=[N+]([O-])[N-]c1ccccc1	mol12973	O=[N+]([O-])Nc1ccccc1
2.73000001907349	QSARToolbox	2	1	CN(C)C(=[NH2+])[NH+]=C(N)N	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
11.5299997329712	QSARToolbox	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
5.90000009536743	QSARToolbox	1	0	c1ccc(-c2[nH]c[nH+]c2-c2ccccc2)cc1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
12.8000001907349	QSARToolbox	0	-1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	c1ccc(-c2nc[n-]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
1.60000002384186	QSARToolbox	1	0	CN(C)P(=[OH+])(N(C)C)N(C)C	CN(C)P(=O)(N(C)C)N(C)C	mol3085	CN(C)P(=O)(N(C)C)N(C)C
8.77000045776367	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.69999980926514	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.48999977111816	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
11.2799997329712	QSARToolbox	0	-1	CCCCN=C(N)NC(=N)N	CCCCN=C([NH-])NC(=N)N,CCCCN=C(N)NC(=[N-])N,CCCCN=C(N)[N-]C(=N)N,CCCCN=C(N)NC(=N)[NH-]	mol33210	CCCCN=C(N)NC(=N)N
8.0	QSARToolbox	1	0	CC(C)[NH2+]CCC#N	CC(C)NCCC#N	mol3133	CC(C)NCCC#N
8.10000038146973	QSARToolbox	1	0	C[NH2+]CCC#N	CNCCC#N	mol5838	CNCCC#N
8.30000019073486	QSARToolbox	1	0	CCCC[NH2+]CCC#N	CCCCNCCC#N	mol13488	CCCCNCCC#N
3.14000010490417	QSARToolbox	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
0.319999992847443	QSARToolbox	1	0	Cn1ccccc1=[OH+]	Cn1ccccc1=O	mol33816	Cn1ccccc1=O
3.32999992370605	QSARToolbox	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
3.28999996185303	QSARToolbox	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
7.48000001907349	QSARToolbox	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
8.13000011444092	QSARToolbox	0	-1	O=c1[nH]cc(I)c(=O)[nH]1	O=c1[n-]cc(I)c(=O)[nH]1,O=c1[n-]c(=O)c(I)c[nH]1	mol9262	O=c1[nH]cc(I)c(=O)[nH]1
6.19999980926514	QSARToolbox	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
6.01999998092651	QSARToolbox	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
4.94000005722046	QSARToolbox	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
5.0	QSARToolbox	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.84999990463257	QSARToolbox	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
7.05000019073486	QSARToolbox	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.19999980926514	QSARToolbox	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
4.30000019073486	QSARToolbox	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
4.30999994277954	QSARToolbox	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
3.50999999046326	QSARToolbox	1	0	Cc1nc(N)c(C#N)c[nH+]1,Cc1ncc(C#N)c([NH3+])n1,Cc1ncc(C#N)c(N)[nH+]1	Cc1ncc(C#N)c(N)n1	mol7028	Cc1ncc(C#N)c(N)n1
4.3899998664856	QSARToolbox	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.39499998092651	QSARToolbox	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
5.84999990463257	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.8899998664856	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.85400009155273	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.89300012588501	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.23999977111816	QSARToolbox	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.8999996185303	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.1999998092651	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.7799997329712	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
2.08999991416931	QSARToolbox	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
1.03999996185303	QSARToolbox	1	0	Cn1c2ccccc2c(=[OH+])c2ccccc21	Cn1c2ccccc2c(=O)c2ccccc21	mol33817	Cn1c2ccccc2c(=O)c2ccccc21
7.32000017166138	QSARToolbox	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
4.44999980926514	QSARToolbox	1	0	[NH3+]c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	mol2542	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
8.05000019073486	QSARToolbox	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
9.10000038146973	QSARToolbox	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
4.84999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
5.0	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.94999980926514	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.82000017166138	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
6.11999988555908	QSARToolbox	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
10.4700002670288	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.6999998092651	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.2399997711182	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.1000003814697	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
5.84999990463257	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.82000017166138	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.30000019073486	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
-2.23000001907349	QSARToolbox	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
4.94999980926514	QSARToolbox	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
5.8600001335144	QSARToolbox	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
-0.280000001192093	QSARToolbox	1	0	[NH3+]c1c(F)c(F)c(F)c(F)c1F	Nc1c(F)c(F)c(F)c(F)c1F	mol1456	Nc1c(F)c(F)c(F)c(F)c1F
9.4399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.60000038146973	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
2.90000009536743	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.89000010490417	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.61999988555908	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.40000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.03999996185303	QSARToolbox	-1	-2	O=C(O)c1cc2ccc([O-])cc2oc1=O,O=C([O-])c1cc2ccc(O)cc2oc1=O	O=C([O-])c1cc2ccc([O-])cc2oc1=O	mol20712	O=C(O)c1cc2ccc(O)cc2oc1=O
2.29999995231628	QSARToolbox	0	-1	CC(C)(C)C(=O)C(=O)O	CC(C)(C)C(=O)C(=O)[O-]	mol13483	CC(C)(C)C(=O)C(=O)O
3.67000007629395	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
7.46000003814697	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.51999998092651	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.55999994277954	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
5.96999979019165	QSARToolbox	0	-1	O=c1ccccn1O	O=c1ccccn1[O-]	mol9356	O=c1ccccn1O
8.92000007629395	QSARToolbox	1	0	Cc1[nH]c(C)c(C)[nH+]1	Cc1nc(C)c(C)[nH]1	mol3923	Cc1nc(C)c(C)[nH]1
2.57999992370605	QSARToolbox	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
3.53999996185303	QSARToolbox	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
-2.98000001907349	QSARToolbox	1	0	[NH3+]c1c(Br)cc(Br)cc1[N+](=O)[O-]	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]	mol6021	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
6.07999992370606	QSARToolbox	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
6.15000009536743	QSARToolbox	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
3.38000011444092	QSARToolbox	1	0	[NH3+]c1cccc(OC(F)(F)C(F)F)c1	Nc1cccc(OC(F)(F)C(F)F)c1	mol1717	Nc1cccc(OC(F)(F)C(F)F)c1
7.30999994277954	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.26999998092651	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.23000001907349	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
4.40000009536743	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1	mol33819	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
1.75	QSARToolbox	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.74000000953674	QSARToolbox	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.7389999628067	QSARToolbox	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
3.15000009536743	QSARToolbox	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
4.21000003814697	QSARToolbox	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol3383	C[N+](C)([O-])c1ccccc1
8.89999961853027	QSARToolbox	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
-1.5	QSARToolbox	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-1.10000002384186	QSARToolbox	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
4.0	QSARToolbox	1	0	Oc1c(Cl)ccc2ccc[nH+]c12	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
7.69999980926514	QSARToolbox	0	-1	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	[O-]c1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
6.0	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
6.09999990463257	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
8.53999996185303	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.46000003814697	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
0.699999988079071	QSARToolbox	1	0	c1ccc(-c2[nH+]c3ccccc3s2)cc1	c1ccc(-c2nc3ccccc3s2)cc1	mol15813	c1ccc(-c2nc3ccccc3s2)cc1
2.15000009536743	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33820	NCCCC[C@@H](N)C(=O)O
1.79999995231628	QSARToolbox	1	0	O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
3.45000004768372	QSARToolbox	0	-1	CCCCOC(=O)/C=C\C(=O)O	CCCCOC(=O)/C=C\C(=O)[O-]	mol33821	CCCCOC(=O)/C=C\C(=O)O
4.63000011444092	QSARToolbox	0	-1	CCCCOC(=O)/C=C\C(=O)O	CCCCOC(=O)/C=C\C(=O)[O-]	mol33821	CCCCOC(=O)/C=C\C(=O)O
8.97000026702881	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.13000011444092	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.13500022888184	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.82100009918213	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
4.19999980926514	QSARToolbox	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
2.19000005722046	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.76999998092651	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.40000009536743	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
1.0	QSARToolbox	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
1.5	QSARToolbox	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
9.34000015258789	QSARToolbox	0	-1	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	Nc1cnc([O-])nc1O,Nc1cnc(O)nc1[O-],[NH3+]c1cnc([O-])nc1[O-]	mol7036	Nc1cnc(O)nc1O
3.20000004768372	QSARToolbox	1	0	Nc1c[nH+]c(O)nc1O,[NH3+]c1cnc(O)nc1O,Nc1cnc(O)[nH+]c1O,[NH3+]c1c[nH+]c(O)nc1[O-]	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	mol7036	Nc1cnc(O)nc1O
9.52000045776367	QSARToolbox	0	-1	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	Nc1cnc([O-])nc1O,Nc1cnc(O)nc1[O-],[NH3+]c1cnc([O-])nc1[O-]	mol7036	Nc1cnc(O)nc1O
3.90000009536743	QSARToolbox	1	0	C[NH2+]c1ccc(Cl)cc1	CNc1ccc(Cl)cc1	mol1000	CNc1ccc(Cl)cc1
19.4599990844727	QSARToolbox	0	-1	Cc1cccc2cc[nH]c12	Cc1cccc2cc[n-]c12	mol33822	Cc1cccc2cc[nH]c12
7.44999980926514	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.53999996185303	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
6.09999990463257	QSARToolbox	1	0	Cc1cccc(CCO)[nH+]1	Cc1cccc(CCO)n1	mol6500	Cc1cccc(CCO)n1
6.09000015258789	QSARToolbox	-1	-2	O=C([O-])c1nc([O-])nc(O)[nH+]1,O=C([O-])c1nc(O)nc(O)n1,O=C(O)c1nc([O-])nc(O)n1	O=C(O)c1nc([O-])nc([O-])n1,O=C([O-])c1nc([O-])nc(O)n1	mol33824	O=C(O)c1nc(O)nc(O)n1
5.80000019073486	QSARToolbox	-1	-2	O=C([O-])c1nc([O-])nc(O)[nH+]1,O=C([O-])c1nc(O)nc(O)n1,O=C(O)c1nc([O-])nc(O)n1	O=C(O)c1nc([O-])nc([O-])n1,O=C([O-])c1nc([O-])nc(O)n1	mol33824	O=C(O)c1nc(O)nc(O)n1
4.75	QSARToolbox	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
3.86999988555908	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
10.5	QSARToolbox	0	-1	CN(C)c1ncnc2nc[nH]c12	CN(C)c1ncnc2nc[n-]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
4.67999982833862	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.53999996185303	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
6.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(Cl)cc1	N#CC(C#N)=N[N-]c1ccc(Cl)cc1	mol13222	N#CC(C#N)=NNc1ccc(Cl)cc1
2.88000011444092	QSARToolbox	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
7.71999979019165	QSARToolbox	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	[NH-]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.42999994754791	QSARToolbox	1	0	Nc1nc(=O)c2[nH+]c(C(=O)[O-])c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(O)=[OH+])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])[nH+]c2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(C(=O)[O-])nc2c(=O)[nH+]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
11.4899997711182	QSARToolbox	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
11.460000038147	QSARToolbox	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
9.27000045776367	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccccc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccccc1	mol27052	O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
7.09999990463257	QSARToolbox	1	0	NNc1c2ccccc2[nH+]c2ccccc12,[NH3+]Nc1c2ccccc2nc2ccccc12,N[NH2+]c1c2ccccc2nc2ccccc12	NNc1c2ccccc2nc2ccccc12	mol8376	NNc1c2ccccc2nc2ccccc12
8.10999965667725	QSARToolbox	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
8.60000038146973	QSARToolbox	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
9.28999996185303	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
7.15000009536743	QSARToolbox	1	0	CCOC(C)=[NH2+]	CCOC(C)=N	mol15899	CCOC(C)=N
4.5	QSARToolbox	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
4.48000001907349	QSARToolbox	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
2.20000004768372	QSARToolbox	0	-1	O=P(O)(O)C1CCCCC1	O=P([O-])(O)C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
8.30000019073486	QSARToolbox	-1	-2	O=P([O-])(O)C1CCCCC1	O=P([O-])([O-])C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
7.32999992370606	QSARToolbox	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.30000019073486	QSARToolbox	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
8.80000019073486	QSARToolbox	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
17.3299999237061	QSARToolbox	0	-1	COc1ccc2[nH]ccc2c1	COc1ccc2[n-]ccc2c1	mol33825	COc1ccc2[nH]ccc2c1
9.89999961853027	QSARToolbox	0	-1	OCNc1nc(NCO)nc(NCO)n1	OC[N-]c1nc(NCO)nc(NCO)n1,[O-]CNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
1.48000001907349	QSARToolbox	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
9.05000019073486	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.53000020980835	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
3.24000000953674	QSARToolbox	1	0	CC(=O)N[NH3+]	CC(=O)NN	mol3076	CC(=O)NN
13.3999996185303	QSARToolbox	0	-1	CC(=O)NN	CC(=O)[N-]N	mol3076	CC(=O)NN
3.3199999332428	QSARToolbox	0	-1	NC(C(=O)O)C(=O)O,[NH3+]C(C(=O)[O-])C(=O)O	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	mol9035	NC(C(=O)O)C(=O)O
9.82999992370606	QSARToolbox	-1	-2	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	NC(C(=O)[O-])C(=O)[O-]	mol9035	NC(C(=O)O)C(=O)O
5.90000009536743	QSARToolbox	0	-1	NCCCOP(=O)(O)O,[NH3+]CCCOP(=O)([O-])O	NCCCOP(=O)([O-])O,[NH3+]CCCOP(=O)([O-])[O-]	mol21410	NCCCOP(=O)(O)O
2.9300000667572	QSARToolbox	2	1	NNC(=[OH+])CCCCC(=[OH+])NN,NNC(=[OH+])CCCCC(=O)N[NH3+],[NH3+]NC(=O)CCCCC(=O)N[NH3+],NNC(=O)CCCCC(=[OH+])N[NH3+]	NNC(=O)CCCCC(=O)N[NH3+],NNC(=O)CCCCC(=[OH+])NN	mol33826	NNC(=O)CCCCC(=O)NN
7.8600001335144	QSARToolbox	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
6.09000015258789	QSARToolbox	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
7.92999982833862	QSARToolbox	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
8.0	QSARToolbox	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
3.96000003814697	QSARToolbox	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
4.96000003814697	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.09999990463257	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
-6.09999990463257	QSARToolbox	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
7.0	QSARToolbox	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
3.88000011444092	QSARToolbox	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1
7.55000019073486	QSARToolbox	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
4.0	QSARToolbox	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1
2.21000003814697	QSARToolbox	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
4.5	QSARToolbox	1	0	N#CCC[NH2+]c1ccccc1	N#CCCNc1ccccc1	mol6013	N#CCCNc1ccccc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
11.6999998092651	QSARToolbox	-1	-2	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
2.29999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)O,O=C([O-])CSCC[NH+](CC(=O)O)CC(=O)O,O=C(O)CSCCN(CC(=O)O)CC(=O)O	O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CSCCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC(=O)O)CC(=O)O	mol10808	O=C(O)CSCCN(CC(=O)O)CC(=O)O
4.75	QSARToolbox	1	0	C[NH2+]OC	CNOC	mol3079	CNOC
11.1000003814697	QSARToolbox	1	0	CCCCCCCC[NH2+]CCCCCCCC	CCCCCCCCNCCCCCCCC	mol947	CCCCCCCCNCCCCCCCC
7.8600001335144	QSARToolbox	1	0	CCCC[NH+]1CC1	CCCCN1CC1	mol2114	CCCCN1CC1
3.77999997138977	QSARToolbox	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
3.52999997138977	QSARToolbox	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
2.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.25	QSARToolbox	1	0	Ic1ccc[nH+]c1	Ic1cccnc1	mol3723	Ic1cccnc1
0.5	QSARToolbox	1	0	O[n+]1ccccc1S	[O-][n+]1ccccc1S,O[n+]1ccccc1[S-]	mol3836	[O-][n+]1ccccc1S
4.57999992370606	QSARToolbox	0	-1	[O-][n+]1ccccc1S,O[n+]1ccccc1[S-]	[O-][n+]1ccccc1[S-]	mol3836	[O-][n+]1ccccc1S
4.86999988555908	QSARToolbox	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
10.7799997329712	QSARToolbox	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
5.19999980926514	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.42999982833862	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
6.5	QSARToolbox	1	0	CCCc1cc[nH+]cc1	CCCc1ccncc1	mol6542	CCCc1ccncc1
8.89000034332275	QSARToolbox	0	-1	Cc1cc(O)c(Cl)cc1C	Cc1cc([O-])c(Cl)cc1C	mol10627	Cc1cc(O)c(Cl)cc1C
9.89000034332275	QSARToolbox	0	-1	Cc1cc(Cl)c(C)cc1O	Cc1cc(Cl)c(C)cc1[O-]	mol10629	Cc1cc(Cl)c(C)cc1O
5.59000015258789	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.57000017166138	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.6399998664856	QSARToolbox	1	0	Cc1cc2ccccc2c[nH+]1	Cc1cc2ccccc2cn1	mol4336	Cc1cc2ccccc2cn1
4.94999980926514	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.23999977111816	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.44000005722046	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.90999984741211	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
6.09999990463257	QSARToolbox	1	0	Cn1c(=N[NH3+])sc2ccccc21,Cn1c(=[NH+]N)sc2ccccc21	Cn1c(=NN)sc2ccccc21	mol12851	Cn1c(=NN)sc2ccccc21
10.2200002670288	QSARToolbox	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
5.94999980926514	QSARToolbox	1	0	CCCCCCc1cccc[nH+]1	CCCCCCc1ccccn1	mol3714	CCCCCCc1ccccn1
2.88000011444092	QSARToolbox	0	-1	CC(=O)C1C(=O)c2ccccc2C1=O	[CH2-]C(=O)C1C(=O)c2ccccc2C1=O,CC(=O)[C-]1C(=O)c2ccccc2C1=O	mol11487	CC(=O)C1C(=O)c2ccccc2C1=O
5.32000017166138	QSARToolbox	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
10.6000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.5500001907349	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4200000762939	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4399995803833	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.710000038147	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
2.01999998092651	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.24000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.17000007629395	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.50999999046326	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.40000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
4.98000001907349	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1	O=C([O-])c1ccc(SSc2ccc(C(=O)O)cc2)cc1	mol33828	O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
4.59999990463257	QSARToolbox	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
4.65000009536743	QSARToolbox	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
9.5	QSARToolbox	0	-1	CC(=O)NCCS	CC(=O)NCC[S-]	mol2001	CC(=O)NCCS
4.23000001907349	QSARToolbox	1	0	Cn1[nH+]ccc1N,Cn1nccc1[NH3+]	Cn1nccc1N	mol16043	Cn1nccc1N
6.09000015258789	QSARToolbox	1	0	CCC1=[NH+]CCC1	CCC1=NCCC1	mol16036	CCC1=NCCC1
8.85999965667725	QSARToolbox	0	-1	Nc1ccc(S)cc1,[NH3+]c1ccc([S-])cc1	Nc1ccc([S-])cc1	mol28186	Nc1ccc(S)cc1
9.93000030517578	QSARToolbox	0	-1	COc1ccc(C)cc1O	COc1ccc(C)cc1[O-]	mol10432	COc1ccc(C)cc1O
1.30999994277954	QSARToolbox	1	0	N#Cc1c[nH+]cc(C#N)c1	N#Cc1cncc(C#N)c1	mol6439	N#Cc1cncc(C#N)c1
7.80000019073486	QSARToolbox	0	-1	CC(=O)c1ccc(O)c(O)c1	CC(=O)c1ccc(O)c([O-])c1,CC(=O)c1ccc([O-])c(O)c1	mol14114	CC(=O)c1ccc(O)c(O)c1
1.77999997138977	QSARToolbox	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
1.77699995040894	QSARToolbox	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
4.82000017166138	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
3.83999991416931	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
4.71999979019165	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
3.67000007629395	QSARToolbox	1	0	Oc1ccc(Br)c2ccc[nH+]c12	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
9.19999980926514	QSARToolbox	0	-1	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	[O-]c1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
6.25	QSARToolbox	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
6.30000019073486	QSARToolbox	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
8.22000026702881	QSARToolbox	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
8.22999954223633	QSARToolbox	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol1820	O=C(O)CCCC[C@@H]1CCSS1
2.60999989509583	QSARToolbox	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
2.51999998092651	QSARToolbox	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
0.870000004768372	QSARToolbox	1	0	Cc1cccc([NH2+]c2ccccc2)c1	Cc1cccc(Nc2ccccc2)c1	mol13412	Cc1cccc(Nc2ccccc2)c1
8.5	QSARToolbox	1	0	[NH3+]CC(=O)Nc1ccc([N+](=O)[O-])cc1	NCC(=O)Nc1ccc([N+](=O)[O-])cc1	mol13321	NCC(=O)Nc1ccc([N+](=O)[O-])cc1
3.97000002861023	QSARToolbox	1	0	Clc1c2ccccc2[nH+]c2ccccc12	Clc1c2ccccc2nc2ccccc12	mol26642	Clc1c2ccccc2nc2ccccc12
3.85999989509583	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.67000007629395	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
6.15999984741211	QSARToolbox	1	0	c1ccc(Oc2cc[nH+]cc2)cc1	c1ccc(Oc2ccncc2)cc1	mol13805	c1ccc(Oc2ccncc2)cc1
11.2299995422363	QSARToolbox	0	-1	Cc1cccc(O)c1C(C)C	Cc1cccc([O-])c1C(C)C	mol11246	Cc1cccc(O)c1C(C)C
6.73000001907349	QSARToolbox	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.23000001907349	QSARToolbox	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
7.73000001907349	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol33830	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
1.79999995231628	QSARToolbox	0	-1	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1[O-]	mol12018	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
3.79999995231628	QSARToolbox	1	0	CN(C)c1cccc2c(S([NH3+])(=O)=O)cccc12,C[NH+](C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
11.1999998092651	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.85999989509583	QSARToolbox	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.0699996948242	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.2700004577637	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.0	QSARToolbox	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
3.58999991416931	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.73000001907349	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.55999994277954	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.57999992370605	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.54999995231628	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.60999989509583	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCCCCCNCCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
7.17999982833862	QSARToolbox	0	-1	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	Nc1cccnc1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
9.56999969482422	QSARToolbox	1	0	CC1=[NH+]CCCC1	CC1=NCCCC1	mol16035	CC1=NCCCC1
8.52000045776367	QSARToolbox	1	0	C(=CC=Nc1ccccc1)C=C[NH2+]c1ccccc1,C(=CC=[NH+]c1ccccc1)C=CNc1ccccc1	C(=CC=Nc1ccccc1)C=CNc1ccccc1	mol32789	C(=CC=Nc1ccccc1)C=CNc1ccccc1
1.00999999046326	QSARToolbox	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol4345	[O-][n+]1ccc2ccccc2c1
7.40000009536743	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.61999988555908	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.59000015258789	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.36999988555908	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
3.30999994277954	QSARToolbox	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
3.25	QSARToolbox	1	0	[NH3+]c1cccc(OC(F)(F)F)c1	Nc1cccc(OC(F)(F)F)c1	mol1724	Nc1cccc(OC(F)(F)F)c1
2.44000005722046	QSARToolbox	1	0	[NH3+]c1ccccc1OC(F)(F)F	Nc1ccccc1OC(F)(F)F	mol1725	Nc1ccccc1OC(F)(F)F
11.3299999237061	QSARToolbox	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
2.70000004768372	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	mol33833	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
2.70000004768372	QSARToolbox	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
3.45000004768372	QSARToolbox	1	0	CCOC(=O)c1cc[nH+]cc1	CCOC(=O)c1ccncc1	mol3699	CCOC(=O)c1ccncc1
9.90999984741211	QSARToolbox	0	-1	Cc1c(O)ccc(Cl)c1C	Cc1c([O-])ccc(Cl)c1C	mol10628	Cc1c(O)ccc(Cl)c1C
1.79999995231628	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.73000001907349	QSARToolbox	-3	-4	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
7.23999977111816	QSARToolbox	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.21999979019165	QSARToolbox	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
8.22000026702881	QSARToolbox	1	0	C[NH+]1CCc2ccccc2C1	CN1CCc2ccccc2C1	mol24537	CN1CCc2ccccc2C1
0.699999988079071	QSARToolbox	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol4474	[O-][n+]1cccc2ccccc21
8.59000015258789	QSARToolbox	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
8.57999992370606	QSARToolbox	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
5.03000020980835	QSARToolbox	1	0	O=C(Cc1cccc[nH+]1)c1ccccc1	O=C(Cc1ccccn1)c1ccccc1	mol6536	O=C(Cc1ccccn1)c1ccccc1
1.04999995231628	QSARToolbox	0	-1	O=P(O)(OCc1ccccc1)OCc1ccccc1	O=P([O-])(OCc1ccccc1)OCc1ccccc1	mol2356	O=P(O)(OCc1ccccc1)OCc1ccccc1
3.46000003814697	QSARToolbox	1	0	Cc1ccc[nH+]n1,Cc1cccn[nH+]1	Cc1cccnn1	mol4041	Cc1cccnn1
5.67000007629395	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
4.59999990463257	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.57000017166138	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.69999980926514	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.15000009536743	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.11999988555908	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
1.47000002861023	QSARToolbox	1	0	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	[NH-]c1ccc[n+](O)c1,Nc1ccc[n+]([O-])c1	mol3822	Nc1ccc[n+]([O-])c1
6.30999994277954	QSARToolbox	1	0	Cc1cnc2c(ccc3c(C)c(C)c[nH+]c32)c1C	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C	mol5111	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
4.51000022888184	QSARToolbox	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
8.67000007629395	QSARToolbox	0	-1	Cc1ccccc1S	Cc1ccccc1[S-]	mol702	Cc1ccccc1S
7.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.25	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.96999979019165	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
10.7180004119873	QSARToolbox	0	-1	O=C(NNc1ccccc1)NNc1ccccc1	O=C([N-]Nc1ccccc1)NNc1ccccc1	mol33836	O=C(NNc1ccccc1)NNc1ccccc1
8.27999973297119	QSARToolbox	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
-6.6399998664856	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
-4.15999984741211	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
7.65000009536743	QSARToolbox	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
5.30999994277954	QSARToolbox	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
5.30000019073486	QSARToolbox	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
7.55000019073486	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.71000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.59000015258789	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.73999977111816	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.57999992370606	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
8.80000019073486	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.65999984741211	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.57000017166138	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
10.5100002288818	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8800001144409	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
2.88000011444092	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
4.90000009536743	QSARToolbox	2	1	CCCC[NH+](CCCC)CCCOC(=O)c1ccc([NH3+])cc1	CCCC[NH+](CCCC)CCCOC(=O)c1ccc(N)cc1,CCCCN(CCCC)CCCOC(=O)c1ccc([NH3+])cc1	mol3338	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
9.72999954223633	QSARToolbox	-2	-3	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)[O-]	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	0	-1	O=C([O-])C[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCO)CCN(CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
5.32999992370606	QSARToolbox	-1	-2	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
4.40999984741211	QSARToolbox	-1	-2	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
8.0	QSARToolbox	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
5.90000009536743	QSARToolbox	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
7.69999980926514	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.80000019073486	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.90999984741211	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
5.25	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.32000017166138	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.30999994277954	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.19999980926514	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
3.84999990463257	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
3.54999995231628	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.59999990463257	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
11.0500001907349	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.20000004768372	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
5.40000009536743	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
9.0	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.47000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.69999980926514	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.72000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.29999995231628	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
1.29999995231628	QSARToolbox	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
6.28000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78999996185303	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1100001335144	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92000007629395	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.03000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.94999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.57000017166138	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.0	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.17999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.4300003051758	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.11999988555908	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
12.6999998092651	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.13000011444092	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.5200004577637	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.15999984741211	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09000015258789	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.67999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.44999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
5.90000009536743	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.95300006866455	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
2.6800000667572	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.20000004768372	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.52999997138977	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
0.600000023841858	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.569999992847443	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.5	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.509999990463257	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
1.10000002384186	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
2.0	QSARToolbox	1	0	Cc1cc(C)o[nH+]1	Cc1cc(C)on1	mol3936	Cc1cc(C)on1
3.1800000667572	QSARToolbox	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.51999998092651	QSARToolbox	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
4.30000019073486	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.32999992370606	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.33999991416931	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.50999999046326	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.1399998664856	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.34999990463257	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.39999997615814	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.36999988555908	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.48000001907349	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.23000001907349	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.40000009536743	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.44000005722046	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.3600001335144	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.26000022888184	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.21000003814697	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.19000005722046	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.519999980926514	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.150000005960464	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
2.98000001907349	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.42000007629395	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.35999989509583	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.75	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.46999979019165	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.07000017166138	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.71000003814697	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.03000020980835	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.15000009536743	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
6.30000019073486	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.0	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.03000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.94999980926514	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.90999984741211	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
8.14000034332275	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.07000017166138	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.28999996185303	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.78000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
1.77999997138977	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
5.98000001907349	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.1399998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
1.29999995231628	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.5	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
5.8899998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
9.35999965667725	QSARToolbox	0	-1	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C([O-])(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	mol3551	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
6.8600001335144	QSARToolbox	0	-1	O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1O	O=C1C=C2[CH-][C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,O=C1C=C2C[C@]3([O-])COc4c(ccc(O)c4O)C3=C2C=C1O,O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1[O-],O=C1C=C2C[C@]3(O)COc4c(ccc([O-])c4O)C3=C2C=C1O,O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4[O-])C3=C2C=C1O	mol33839	O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
8.03999996185303	QSARToolbox	-1	-2	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
6.15000009536743	QSARToolbox	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
5.67000007629395	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
8.80000019073486	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.30000019073486	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.19999980926514	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.59000015258789	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
10.710000038147	QSARToolbox	1	0	CN(C)c1ccc(C(=[NH2+])c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=N)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	mol14764	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
8.69999980926514	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)c(N)c1,Nc1ccc(N=Nc2ccccc2)c([NH3+])c1,Nc1cc([NH3+])ccc1N=Nc1ccccc1	Nc1ccc(N=Nc2ccccc2)c(N)c1	mol5751	Nc1ccc(N=Nc2ccccc2)c(N)c1
3.75	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
10.7200002670288	QSARToolbox	-1	-2	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	O=C1CC(=O)[N-]C(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[n-]1	mol13610	O=C1CC(=O)NC(=S)N1
2.25	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
6.82000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.71000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.55000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.80000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.38000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.32000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.1399998664856	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.21000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.8600001335144	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.59000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.40000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.40999984741211	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.90000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.61999988555908	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.13000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.44000005722046	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.92000007629395	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
9.10999965667725	QSARToolbox	-1	-2	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
5.55999994277954	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.69999980926514	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.46999979019165	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
7.46999979019165	QSARToolbox	1	0	O=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,O=C(N=[NH+]c1ccccc1)NNc1ccccc1	O=C(N=Nc1ccccc1)NNc1ccccc1	mol11863	O=C(N=Nc1ccccc1)NNc1ccccc1
3.83999991416931	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.75	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.86999988555908	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.78999996185303	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
2.22000002861023	QSARToolbox	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.40000009536743	QSARToolbox	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
4.82000017166138	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.17000007629395	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
2.0	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.14000010490417	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.5	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.54999995231628	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
8.93000030517578	QSARToolbox	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
4.36999988555908	QSARToolbox	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
3.26999998092651	QSARToolbox	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.03999996185303	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
0.72000002861023	QSARToolbox	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12
3.85999989509583	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.95000004768372	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.82999992370605	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.90999984741211	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.73000001907349	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
8.85000038146973	QSARToolbox	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.48000001907349	QSARToolbox	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.46000003814697	QSARToolbox	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.86999988555908	QSARToolbox	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
10.2399997711182	QSARToolbox	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
5.05999994277954	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.15999984741211	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.0	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
3.69000005722046	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
6.1100001335144	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.8600001335144	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
7.96999979019165	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.94000005722046	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.84999990463257	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
1.20000004768372	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1[N+](=O)[O-]	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
9.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	Nc1ccc([O-])cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
7.13000011444092	QSARToolbox	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.23999977111816	QSARToolbox	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
3.1800000667572	QSARToolbox	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
3.34999990463257	QSARToolbox	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
7.11999988555908	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.19000005722046	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.25	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.23999977111816	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.05000019073486	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.0	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.19999980926514	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.32999992370606	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
6.94999980926514	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
6.26000022888184	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
2.95000004768372	QSARToolbox	0	-1	C[C@H](OC(=O)[C@@H](C)O)C(=O)O	C[C-](OC(=O)[C@@H](C)O)C(=O)O,C[C@H](OC(=O)[C@@H](C)[O-])C(=O)O,C[C@H](OC(=O)[C@@H](C)O)C(=O)[O-],C[C-](O)C(=O)O[C@@H](C)C(=O)O	mol33021	CC(O)C(=O)OC(C)C(=O)O
8.89000034332275	QSARToolbox	1	0	[NH3+]Cc1ccco1	NCc1ccco1	mol670	NCc1ccco1
7.44000005722046	QSARToolbox	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
7.17999982833862	QSARToolbox	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
5.3600001335144	QSARToolbox	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.25	QSARToolbox	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
3.40000009536743	QSARToolbox	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.5	QSARToolbox	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
7.94000005722046	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
8.05000019073486	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.8600001335144	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.85099983215332	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
5.80000019073486	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
7.13000011444092	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.19999980926514	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.11999988555908	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
10.3000001907349	QSARToolbox	0	-1	O=C1CCCCC1=O	O=C1[CH-]CCCC1=O	mol9549	O=C1CCCCC1=O
10.4499998092651	QSARToolbox	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
5.76999998092651	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.5	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.30000019073486	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.40000009536743	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
0.540000021457672	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.680000007152557	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.389999985694885	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
-2.5	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.23000001907349	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
11.0299997329712	QSARToolbox	-1	-2	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1[O-]	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
0.389999985694885	QSARToolbox	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
9.67000007629395	QSARToolbox	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol33841	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CCN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol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33841	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
6.26000022888184	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol33841	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.61999988555908	QSARToolbox	0	-1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	mol7035	Nc1cc(O)nc(O)n1
8.6899995803833	QSARToolbox	0	-1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	mol7035	Nc1cc(O)nc(O)n1
15.3199996948242	QSARToolbox	-1	-2	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	Nc1cc([O-])nc([O-])n1	mol7035	Nc1cc(O)nc(O)n1
8.55000019073486	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.51000022888184	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.59000015258789	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.60000038146973	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.5	QSARToolbox	1	0	CCc1[nH]cc(C)[nH+]1	CCc1nc(C)c[nH]1	mol12372	CCc1nc(C)c[nH]1
6.84000015258789	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.80999994277954	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.71999979019165	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
1.30999994277954	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc([NH3+])nc(N)[nH+]1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
1.72000002861023	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc([NH3+])nc(N)[nH+]1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
4.98999977111816	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
6.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.78000020980835	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.1100001335144	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.51000022888184	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.1399998664856	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.27000045776367	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.03999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.13000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.84999990463257	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
4.40000009536743	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
8.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.05999994277954	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.72999954223633	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.68000030517578	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.86999988555908	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.55000019073486	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.8600001335144	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.77999973297119	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.85000038146973	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.17999982833862	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
7.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.65000009536743	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.63000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.47000026702881	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
6.28999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
2.73000001907349	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.57999992370605	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
4.65999984741211	QSARToolbox	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.07999992370605	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.27999997138977	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
4.32999992370606	QSARToolbox	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
2.64000010490417	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.26999998092651	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
8.88000011444092	QSARToolbox	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
5.11999988555908	QSARToolbox	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
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7.42999982833862	QSARToolbox	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
10.289999961853	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
10.5	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
1.57000005245209	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
-1.51999998092651	QSARToolbox	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
4.84000015258789	QSARToolbox	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
3.42000007629395	QSARToolbox	0	-1	Cc1ccc(C(=O)O)o1	Cc1ccc(C(=O)[O-])o1	mol13569	Cc1ccc(C(=O)O)o1
1.75	QSARToolbox	1	0	CCN(CC)S(=O)(=O)c1ccc([NH3+])cc1,CC[NH+](CC)S(=O)(=O)c1ccc(N)cc1	CCN(CC)S(=O)(=O)c1ccc(N)cc1	mol14305	CCN(CC)S(=O)(=O)c1ccc(N)cc1
1.52999997138977	QSARToolbox	1	0	CN(C)S(=O)(=O)c1ccc([NH3+])cc1,C[NH+](C)S(=O)(=O)c1ccc(N)cc1	CN(C)S(=O)(=O)c1ccc(N)cc1	mol13884	CN(C)S(=O)(=O)c1ccc(N)cc1
9.0600004196167	QSARToolbox	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
4.94000005722046	QSARToolbox	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
6.30000019073486	QSARToolbox	1	0	Cc1cc2ccccc2c(C)[nH+]1	Cc1cc2ccccc2c(C)n1	mol26053	Cc1cc2ccccc2c(C)n1
6.65000009536743	QSARToolbox	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
3.63000011444092	QSARToolbox	2	1	C1C[NH+](CC[NH+]2CCOCC2)CCO1	C1CN(CC[NH+]2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
6.8899998664856	QSARToolbox	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
7.0	QSARToolbox	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
7.03000020980835	QSARToolbox	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
5.69999980926514	QSARToolbox	0	-1	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	mol12264	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
6.42000007629395	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
7.21999979019165	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.55999994277954	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
3.59999990463257	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3[nH+]c2c1	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3nc2c1	mol33842	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3nc2c1
9.4399995803833	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1,Oc1ccc(Nc2ccc(O)cc2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1	mol15758	Oc1ccc(Nc2ccc(O)cc2)cc1
4.0	QSARToolbox	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.05000019073486	QSARToolbox	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
-6.6399998664856	QSARToolbox	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.71000003814697	QSARToolbox	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.19999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol3367	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
5.59999990463257	QSARToolbox	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
4.3600001335144	QSARToolbox	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
7.40000009536743	QSARToolbox	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
6.19999980926514	QSARToolbox	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
4.05000019073486	QSARToolbox	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
4.5	QSARToolbox	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
6.76999998092651	QSARToolbox	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
5.0	QSARToolbox	0	-1	N#CC(Br)C#N	N#C[C-](Br)C#N	mol15868	N#CC(Br)C#N
7.96000003814697	QSARToolbox	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
3.80999994277954	QSARToolbox	1	0	Cn1ccc([NH3+])n1,Cn1ccc(N)[nH+]1	Cn1ccc(N)n1	mol16045	Cn1ccc(N)n1
1.85000002384186	QSARToolbox	2	1	[NH3+]NC(=O)c1ccccc1[NH3+]	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	mol5257	NNC(=O)c1ccccc1N
5.09000015258789	QSARToolbox	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.01999998092651	QSARToolbox	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
10.7700004577637	QSARToolbox	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
0.349999994039536	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.319999992847443	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
7.82000017166138	QSARToolbox	1	0	CN1CC[NH+](c2ccccc2)CC1,C[NH+]1CCN(c2ccccc2)CC1	CN1CCN(c2ccccc2)CC1	mol33846	CN1CCN(c2ccccc2)CC1
9.19999980926514	QSARToolbox	1	0	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	CN(C)CCN(C)CCN(C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
8.19999980926514	QSARToolbox	2	1	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
4.80000019073486	QSARToolbox	4	3	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
3.65000009536743	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
2.54999995231628	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1	Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1	mol10573	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
10.8000001907349	QSARToolbox	0	-1	CS(N)(=O)=O	CS([NH-])(=O)=O	mol15926	CS(N)(=O)=O
8.77999973297119	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.21999979019165	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
7.30000019073486	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1,CC(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	mol33849	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
9.76000022888184	QSARToolbox	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
17.0300006866455	QSARToolbox	0	-1	COc1cccc2cc[nH]c12	COc1cccc2cc[n-]c12	mol33850	COc1cccc2cc[nH]c12
8.0	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
7.80999994277954	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
6.26999998092651	QSARToolbox	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
5.94000005722046	QSARToolbox	1	0	Cc1ccnc2c1ccc1c(C)cc[nH+]c12	Cc1ccnc2c1ccc1c(C)ccnc12	mol5092	Cc1ccnc2c1ccc1c(C)ccnc12
9.77999973297119	QSARToolbox	1	0	Cc1ccc(CC[NH3+])cc1	Cc1ccc(CCN)cc1	mol13014	Cc1ccc(CCN)cc1
2.79999995231628	QSARToolbox	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.73000001907349	QSARToolbox	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(C)=O	CCN(CC)CCC(C)=O	mol852	CCN(CC)CCC(C)=O
8.94999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
5.34999990463257	QSARToolbox	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
3.45000004768372	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CC(C)C)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-]	mol33852	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O
1.0	QSARToolbox	1	0	NS(=O)(=O)c1ccccc1[NH3+],Nc1ccccc1S([NH3+])(=O)=O	Nc1ccccc1S(N)(=O)=O	mol3374	Nc1ccccc1S(N)(=O)=O
6.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.5900001525879	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.3299999237061	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.55999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
8.68000030517578	QSARToolbox	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
4.80000019073486	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.69999980926514	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.78000020980835	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.69999980926514	QSARToolbox	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
5.40000009536743	QSARToolbox	0	-1	COc1ccc2[nH]cc(CC(=O)O)c2c1	COc1ccc2[n-]cc(CC(=O)O)c2c1,COc1ccc2[nH]cc([CH-]C(=O)O)c2c1,COc1ccc2[nH]cc(CC(=O)[O-])c2c1	mol33853	COc1ccc2[nH]cc(CC(=O)O)c2c1
5.71000003814697	QSARToolbox	1	0	COc1ccc([NH2+]N)cc1,COc1ccc(N[NH3+])cc1	COc1ccc(NN)cc1	mol8858	COc1ccc(NN)cc1
2.10999989509583	QSARToolbox	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2
4.84000015258789	QSARToolbox	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
7.73999977111816	QSARToolbox	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.80000019073486	QSARToolbox	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
1.32000005245209	QSARToolbox	0	-1	S=c1[n-]sc(=[SH+])[nH]1,S=c1[nH]sc(=S)[nH]1	S=c1[n-]sc(=S)[nH]1,S=c1[n-]c(=S)s[nH]1	mol33854	S=c1[nH]sc(=S)[nH]1
10.1700000762939	QSARToolbox	1	0	C[NH+](C)CCCCN,CN(C)CCCC[NH3+]	CN(C)CCCCN	mol33855	CN(C)CCCCN
-6.82999992370606	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6009	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.67999982833862	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6009	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
8.96000003814697	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
8.90999984741211	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
9.69999980926514	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)C1(C)C	CC1(C)C(=O)[N-]C(=O)C1(C)C	mol10698	CC1(C)C(=O)NC(=O)C1(C)C
5.69999980926514	QSARToolbox	0	-1	O=c1ccc2nc3ccc(O)cc3sc-2c1,O=c1ccc2[nH+]c3ccc([O-])cc3sc-2c1	O=c1ccc2nc3ccc([O-])cc3sc-2c1	mol33856	O=c1ccc2nc3ccc(O)cc3sc-2c1
4.69999980926514	QSARToolbox	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
7.09000015258789	QSARToolbox	1	0	COc1ccc2[nH]c3c(C)[nH+]ccc3c2c1	COc1ccc2[nH]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
2.59999990463257	QSARToolbox	1	0	C[NH+]1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	mol15315	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
8.25	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	""	mol33858	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
7.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	""	mol33858	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
1.44000005722046	QSARToolbox	1	0	[NH3+]c1cc(Br)ccc1Br	Nc1cc(Br)ccc1Br	mol1664	Nc1cc(Br)ccc1Br
3.79999995231628	QSARToolbox	0	-1	CCC(O)(CC)C(=O)O	CCC(O)(CC)C(=O)[O-],CCC([O-])(CC)C(=O)O	mol33008	CCC(O)(CC)C(=O)O
6.78999996185303	QSARToolbox	1	0	C1CC[NH+]2CCCCN2C1	C1CCN2CCCCN2C1	mol13158	C1CCN2CCCCN2C1
4.57000017166138	QSARToolbox	1	0	Nc1c([NH3+])cccc1[N+](=O)[O-],Nc1cccc([N+](=O)[O-])c1[NH3+]	Nc1cccc([N+](=O)[O-])c1N	mol5986	Nc1cccc([N+](=O)[O-])c1N
12.3000001907349	QSARToolbox	0	-1	NC(=S)Nc1ccc(Cl)cc1	NC(=S)[N-]c1ccc(Cl)cc1,[NH-]C(=S)Nc1ccc(Cl)cc1	mol14149	NC(=S)Nc1ccc(Cl)cc1
5.5	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1	N#CC(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1	mol14475	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1
7.15000009536743	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.46000003814697	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.5	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
6.92999982833862	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.19999980926514	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.09999990463257	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
8.34000015258789	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
3.09999990463257	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.51000022888184	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
2.79999995231628	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.77999973297119	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
4.05000019073486	QSARToolbox	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
2.54999995231628	QSARToolbox	0	-1	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCSc2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12314	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2.5	QSARToolbox	1	0	Cn1ccc[nH+]c1=O	Cn1cccnc1=O	mol4163	Cn1cccnc1=O
7.90000009536743	QSARToolbox	1	0	Cc1cc(C)c(C)[nH+]c1C	Cc1cc(C)c(C)nc1C	mol3791	Cc1cc(C)c(C)nc1C
5.69999980926514	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2ccc(CO)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2ccc(CO)nc21	CCn1cc(C(=O)[O-])c(=O)c2ccc(CO)nc21,CCn1cc(C(=O)O)c(=O)c2ccc([CH-]O)nc21,CCn1cc(C(=O)O)c(=O)c2ccc(C[O-])nc21	mol33859	CCn1cc(C(=O)O)c(=O)c2ccc(CO)nc21
8.19999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2ccccc2c1,O=S(=O)(O)c1cc([O-])c2ccccc2c1	O=S(=O)([O-])c1cc([O-])c2ccccc2c1	mol11308	O=S(=O)(O)c1cc(O)c2ccccc2c1
8.69999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2ccccc2c1,O=S(=O)(O)c1cc([O-])c2ccccc2c1	O=S(=O)([O-])c1cc([O-])c2ccccc2c1	mol11308	O=S(=O)(O)c1cc(O)c2ccccc2c1
3.66000008583069	QSARToolbox	0	-1	O=[As](O)(O)c1cccc2ccccc12	O=[As]([O-])(O)c1cccc2ccccc12	mol33125	O=[As](O)(O)c1cccc2ccccc12
1.0	QSARToolbox	1	0	CSc1nc[nH+]c2[nH]ncc12,CSc1ncnc2[nH][nH+]cc12,CSc1[nH+]cnc2[nH]ncc12	CSc1ncnc2[nH]ncc12	mol4961	CSc1ncnc2[nH]ncc12
1.82000005245209	QSARToolbox	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
3.63000011444092	QSARToolbox	0	-1	Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2[nH]c(=O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2[n-]c(=O)c(=O)[nH]c2n(C)c1=O	mol33860	Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O
7.15999984741211	QSARToolbox	-1	-2	[NH3+]c1cccc(P(=O)([O-])[O-])c1,Nc1cccc(P(=O)([O-])O)c1	Nc1cccc(P(=O)([O-])[O-])c1	mol28917	Nc1cccc(P(=O)(O)O)c1
1.73000001907349	QSARToolbox	1	0	Nc1ncc(Cl)c[nH+]1,[NH3+]c1ncc(Cl)cn1	Nc1ncc(Cl)cn1	mol7013	Nc1ncc(Cl)cn1
10.0	QSARToolbox	0	-1	Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc(Cl)cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc(Cl)cc2)n1	mol25841	Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.60000038146973	QSARToolbox	-1	-2	O=C([O-])CN1CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC1	O=C([O-])CN1CCN(CC(=O)[O-])CC1	mol33861	O=C(O)CN1CCN(CC(=O)O)CC1
7.6399998664856	QSARToolbox	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
2.09999990463257	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.91999995708466	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.35000002384186	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
12.3999996185303	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(C)(C)C)c1	Cc1cc(C)c([O-])c(C(C)(C)C)c1	mol775	Cc1cc(C)c(O)c(C(C)(C)C)c1
0.949999988079071	QSARToolbox	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
1.61000001430511	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.57000005245209	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
10.6999998092651	QSARToolbox	0	-1	CC(C)(C)c1cc(O)ccc1O	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	mol30568	CC(C)(C)c1cc(O)ccc1O
11.1800003051758	QSARToolbox	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
11.1599998474121	QSARToolbox	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
11.1000003814697	QSARToolbox	0	-1	CC(C)c1cccc(C(C)C)c1O	CC(C)c1cccc(C(C)C)c1[O-]	mol2345	CC(C)c1cccc(C(C)C)c1O
11.1700000762939	QSARToolbox	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol11838	O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
10.8999996185303	QSARToolbox	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol11838	O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
1.55999994277954	QSARToolbox	2	1	Oc1ccc([NH+]=[NH+]c2nccs2)c(O)c1,Oc1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1[nH+]ccs1	Oc1ccc(N=[NH+]c2nccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2nccs2)c(O)c1,[O-]c1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2nccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1nccs1,Oc1ccc(N=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1[nH+]ccs1,[O-]c1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c([O-])c1,[O-]c1cc(O)ccc1[NH+]=Nc1[nH+]ccs1	mol32481	Oc1ccc(N=Nc2nccs2)c(O)c1
10.9200000762939	QSARToolbox	-1	-2	O=C(O)c1c([O-])ccc2ccccc12,O=C([O-])c1c(O)ccc2ccccc12	O=C([O-])c1c([O-])ccc2ccccc12	mol1789	O=C(O)c1c(O)ccc2ccccc12
6.0	QSARToolbox	1	0	CCCCCc1cccc[nH+]1	CCCCCc1ccccn1	mol3770	CCCCCc1ccccn1
1.58000004291534	QSARToolbox	0	-1	CCCCCOP(=O)(O)O	CCCCCOP(=O)([O-])O	mol33863	CCCCCOP(=O)(O)O
11.7200002670288	QSARToolbox	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
7.86999988555908	QSARToolbox	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
8.26000022888184	QSARToolbox	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
4.59999990463257	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
7.0	QSARToolbox	-1	-2	CCCCCCCCCCCCOP(=O)([O-])O	CCCCCCCCCCCCOP(=O)([O-])[O-]	mol33865	CCCCCCCCCCCCOP(=O)(O)O
3.48000001907349	QSARToolbox	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
0.589999973773956	QSARToolbox	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
3.0	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCCCOP(=O)(O)O	CCCCCCCCCCCCCCCCCCOP(=O)([O-])O	mol33866	CCCCCCCCCCCCCCCCCCOP(=O)(O)O
9.35999965667725	QSARToolbox	0	-1	CCC(=O)CC(C)=O	C[CH-]C(=O)CC(C)=O,[CH2-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(C)=O	mol9572	CCC(=O)CC(C)=O
11.0	QSARToolbox	1	0	CCCCCCCCCCCC[NH2+]CCCCCCCCCCCC	CCCCCCCCCCCCNCCCCCCCCCCCC	mol3260	CCCCCCCCCCCCNCCCCCCCCCCCC
4.11999988555908	QSARToolbox	1	0	CCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCNc1ccccc1	mol15581	CCCCCCCCCCCCNc1ccccc1
9.39999961853027	QSARToolbox	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.39999961853027	QSARToolbox	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
2.40000009536743	QSARToolbox	3	2	C[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.77000045776367	QSARToolbox	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.1899995803833	QSARToolbox	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
1.60000002384186	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC	mol33867	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC
2.05999994277954	QSARToolbox	2	1	O=C(O)CN(CC(=O)O)CC(O)CN(CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC(O)=[OH+])CC(O)CN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC(=O)O)CC([OH2+])CN(CC(=O)O)CC(O)=[OH+],O=C(O)C[NH+](CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC([OH2+])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(O)=[OH+])CC(O)C[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC(=O)O)CC([OH2+])CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(O)=[OH+]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
6.90000009536743	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
9.47999954223633	QSARToolbox	-3	-4	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)[O-]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
0.75	QSARToolbox	1	0	COc1cncc[nH+]1,COc1c[nH+]ccn1	COc1cnccn1	mol3991	COc1cnccn1
1.14999997615814	QSARToolbox	4	3	[NH3+]CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
9.90999984741211	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.26000022888184	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
9.0	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
7.98000001907349	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
7.71000003814697	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
9.89000034332275	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.34000015258789	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
6.07000017166138	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
5.96000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
4.42999982833862	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
5.92000007629395	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98000001907349	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98999977111816	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.11999988555908	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.96000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.09999990463257	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.90999984741211	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
3.74000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)NCC(=O)O	CC(C)(C)OC(=O)NCC(=O)[O-],CC(C)(C)OC(=O)[N-]CC(=O)O	mol33871	CC(C)(C)OC(=O)NCC(=O)O
9.25	QSARToolbox	1	0	C=C(C)C(=O)NCCC[NH+](C)C	C=C(C)C(=O)NCCCN(C)C	mol12873	C=C(C)C(=O)NCCCN(C)C
4.80000019073486	QSARToolbox	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
9.92000007629395	QSARToolbox	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
9.82999992370606	QSARToolbox	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
2.34999990463257	QSARToolbox	1	0	Nc1ccc(P(O)(O)=[OH+])cc1,[NH3+]c1ccc(P(=O)(O)O)cc1	[NH3+]c1ccc(P(=O)([O-])O)cc1,Nc1ccc(P(=O)(O)O)cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
7.65000009536743	QSARToolbox	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
7.53000020980835	QSARToolbox	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
4.19999980926514	QSARToolbox	0	-1	[NH3+]c1ccc(P(=O)([O-])O)cc1,Nc1ccc(P(=O)(O)O)cc1	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
0.129999995231628	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
11.4399995803833	QSARToolbox	1	0	CC[NH+](C(C)C)C(C)C	CCN(C(C)C)C(C)C	mol13500	CCN(C(C)C)C(C)C
7.82000017166138	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.78999996185303	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.73000001907349	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.76000022888184	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.88000011444092	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.69000005722046	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
10.0205001831055	QSARToolbox	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
9.82999992370606	QSARToolbox	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
4.57000017166138	QSARToolbox	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.56599998474121	QSARToolbox	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
-0.600000023841858	QSARToolbox	1	0	CCCN(C(C)=[OH+])c1ccccc1	CCCN(C(C)=O)c1ccccc1	mol3312	CCCN(C(C)=O)c1ccccc1
7.90000009536743	QSARToolbox	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
0.670000016689301	QSARToolbox	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.75	QSARToolbox	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
2.21000003814697	QSARToolbox	1	0	COC(=O)c1cccc[nH+]1	COC(=O)c1ccccn1	mol3739	COC(=O)c1ccccn1
3.59999990463257	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.38000011444092	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.25999999046326	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.29999995231628	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.40000009536743	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.59999990463257	QSARToolbox	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
8.98999977111816	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
9.09000015258789	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
6.5	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.76999998092651	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
5.88000011444092	QSARToolbox	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
3.4300000667572	QSARToolbox	0	-1	O=CNCC(=O)O	O=C[N-]CC(=O)O,O=CNCC(=O)[O-]	mol29412	O=CNCC(=O)O
-4.84999990463257	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.98000001907349	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.67000007629395	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-1.63999998569489	QSARToolbox	2	1	OC(=[OH+])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,OC(=[OH+])c1ccc([NH+]=Nc2ccc(O)cc2)cc1	OC(=[OH+])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=Nc2ccc(O)cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
7.90000009536743	QSARToolbox	-1	-2	O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	O=C([O-])c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
4.55000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1	O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
12.8000001907349	QSARToolbox	-1	-2	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	CC[c-]1c(=O)[n-]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)[N-]C1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
3.92000007629395	QSARToolbox	0	-1	CCC1C(=O)NC(=O)NC1=O	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
0.920000016689301	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.810000002384186	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.769999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
5.69000005722046	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
5.69999980926514	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.3100004196167	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.28999996185303	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
7.17000007629395	QSARToolbox	0	-1	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12	CC(=O)c1c([O-])ccc2c(C)cc(=O)oc12	mol11656	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12
9.85000038146973	QSARToolbox	-1	-2	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	[O-]c1c[nH+]c2c([O-])nc([O-])nc2n1,[O-]c1cnc2c([O-])nc(O)nc2n1,[O-]c1nc([O-])c2ncc(O)nc2n1,[O-]c1cnc2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.41000008583069	QSARToolbox	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.47000002861023	QSARToolbox	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
7.65000009536743	QSARToolbox	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
5.80000019073486	QSARToolbox	0	-1	O=C1C(Cl)=CC(=[NH+]c2ccc([O-])c(Cl)c2)C=C1Cl,O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl	O=C1C(Cl)=CC(=Nc2ccc([O-])c(Cl)c2)C=C1Cl	mol11753	O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl
3.29999995231628	QSARToolbox	1	0	CC(=O)Oc1cccc2ccc[nH+]c12	CC(=O)Oc1cccc2cccnc12	mol13426	CC(=O)Oc1cccc2cccnc12
9.36999988555908	QSARToolbox	1	0	[NH3+]Cc1ccc2c(c1)OCO2	NCc1ccc2c(c1)OCO2	mol1169	NCc1ccc2c(c1)OCO2
9.90999984741211	QSARToolbox	0	-1	C=Cc1ccc(O)cc1	C=Cc1ccc([O-])cc1	mol13561	C=Cc1ccc(O)cc1
5.90000009536743	QSARToolbox	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
5.84000015258789	QSARToolbox	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
9.97000026702881	QSARToolbox	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
1.70000004768372	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
1.0	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
12.3500003814697	QSARToolbox	0	-1	NC(=S)Nc1ccc(Br)cc1	[NH-]C(=S)Nc1ccc(Br)cc1,NC(=S)[N-]c1ccc(Br)cc1	mol14150	NC(=S)Nc1ccc(Br)cc1
12.1400003433228	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2[N-]1	mol33874	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
3.51999998092651	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(F)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2cc(F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1	mol33874	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
-3.60999989509583	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.33999991416931	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.29999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
4.26000022888184	QSARToolbox	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
8.63000011444092	QSARToolbox	1	0	NCC[Se][Se]CC[NH3+]	NCC[Se][Se]CCN	mol33876	NCC[Se][Se]CCN
3.60999989509583	QSARToolbox	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
4.25	QSARToolbox	1	0	CCOC(=O)Cc1cccc[nH+]1	CCOC(=O)Cc1ccccn1	mol12664	CCOC(=O)Cc1ccccn1
9.88000011444092	QSARToolbox	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.59000015258789	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.9399995803833	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.61999988555908	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
3.97000002861023	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.66000008583069	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
1.29999995231628	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
7.44999980926514	QSARToolbox	1	0	CC(=O)N[NH+]=C1CCN(C)CC1,CC(=O)NN=C1CC[NH+](C)CC1	CC(=O)NN=C1CCN(C)CC1	mol5797	CC(=O)NN=C1CCN(C)CC1
8.69999980926514	QSARToolbox	1	0	CC(=O)NNC1CC[NH+](C)CC1,CC(=O)N[NH2+]C1CCN(C)CC1	CC(=O)NNC1CCN(C)CC1	mol5796	CC(=O)NNC1CCN(C)CC1
9.03999996185303	QSARToolbox	1	0	Nc1nc(N)nc([NH+]2CCOCC2)n1,Nc1nc([NH3+])nc(N2CCOCC2)n1,Nc1nc(N)[nH+]c(N2CCOCC2)n1,Nc1nc(N2CCOCC2)nc(N)[nH+]1	Nc1nc(N)nc(N2CCOCC2)n1	mol33877	Nc1nc(N)nc(N2CCOCC2)n1
6.65000009536743	QSARToolbox	0	-1	CCCC[As](=O)(O)CCCC	CCCC[As](=O)([O-])CCCC	mol14047	CCCC[As](=O)(O)CCCC
5.57000017166138	QSARToolbox	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.46999979019165	QSARToolbox	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.71000003814697	QSARToolbox	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.6100001335144	QSARToolbox	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
4.75	QSARToolbox	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
4.71000003814697	QSARToolbox	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
11.1199998855591	QSARToolbox	0	-1	CCOC(=O)CC(=O)c1ccc(OC)cc1	CCOC(=O)[CH-]C(=O)c1ccc(OC)cc1	mol11669	CCOC(=O)CC(=O)c1ccc(OC)cc1
6.19999980926514	QSARToolbox	0	-1	COc1ccc2[nH]c(C)c(CC(=O)O)c2c1	COc1ccc2[nH]c(C)c([CH-]C(=O)O)c2c1,COc1ccc2[n-]c(C)c(CC(=O)O)c2c1,COc1ccc2[nH]c(C)c(CC(=O)[O-])c2c1	mol33878	COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
11.7700004577637	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2[N-]1	mol33879	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
2.5699999332428	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1	mol33879	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
11.8000001907349	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1	mol33880	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
2.17000007629395	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	mol33880	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
0.419999986886978	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
4.6100001335144	QSARToolbox	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
11.4899997711182	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc(Cl)cc1	N#C[C-](C#N)Cc1ccc(Cl)cc1	mol13873	N#CC(C#N)Cc1ccc(Cl)cc1
9.52000045776367	QSARToolbox	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
9.56999969482422	QSARToolbox	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
3.45000004768372	QSARToolbox	1	0	CSc1ccccc1[NH3+]	CSc1ccccc1N	mol1708	CSc1ccccc1N
5.26000022888184	QSARToolbox	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.09000015258789	QSARToolbox	1	0	CCCCCCC[NH2+]c1ccccc1	CCCCCCCNc1ccccc1	mol13247	CCCCCCCNc1ccccc1
4.55999994277954	QSARToolbox	1	0	CCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCNc1ccccc1	mol15252	CCCCCCCCCCNc1ccccc1
2.15000009536743	QSARToolbox	1	0	CCCCCCCC[NH+](CCCCCCCC)c1ccccc1	CCCCCCCCN(CCCCCCCC)c1ccccc1	mol33881	CCCCCCCCN(CCCCCCCC)c1ccccc1
4.55000019073486	QSARToolbox	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.5	QSARToolbox	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.55000019073486	QSARToolbox	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
3.72000002861023	QSARToolbox	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
3.5	QSARToolbox	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.69999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-0.5	QSARToolbox	1	0	O=[N+]([O-])c1c[nH]c[nH+]1	O=[N+]([O-])c1c[nH]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
-0.529999971389771	QSARToolbox	1	0	Cn1c[nH+]c([N+](=O)[O-])c1	Cn1cnc([N+](=O)[O-])c1	mol3916	Cn1cnc([N+](=O)[O-])c1
2.13000011444092	QSARToolbox	1	0	Cn1c[nH+]cc1[N+](=O)[O-]	Cn1cncc1[N+](=O)[O-]	mol3917	Cn1cncc1[N+](=O)[O-]
10.5	QSARToolbox	0	-1	NS(=O)(=O)Cc1ccccc1	[NH-]S(=O)(=O)Cc1ccccc1,NS(=O)(=O)[CH-]c1ccccc1	mol33882	NS(=O)(=O)Cc1ccccc1
3.73000001907349	QSARToolbox	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
-1.62999999523163	QSARToolbox	1	0	Brc1nccc[nH+]1	Brc1ncccn1	mol7145	Brc1ncccn1
3.65000009536743	QSARToolbox	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
3.66000008583069	QSARToolbox	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
7.13000011444092	QSARToolbox	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
6.40000009536743	QSARToolbox	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
1.61000001430511	QSARToolbox	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
5.65000009536743	QSARToolbox	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
5.6399998664856	QSARToolbox	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
9.39999961853027	QSARToolbox	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.35000038146973	QSARToolbox	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
7.84999990463257	QSARToolbox	1	0	O=C(C[NH+]1CCCCC1)Nc1ccccc1	O=C(CN1CCCCC1)Nc1ccccc1	mol14550	O=C(CN1CCCCC1)Nc1ccccc1
3.44000005722046	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
10.8999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)Nc1ccccc1	O=C([O-])c1ccccc1C(=O)[N-]c1ccccc1	mol701	O=C(O)c1ccccc1C(=O)Nc1ccccc1
11.1000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)Nc1ccccc1	O=C([O-])c1ccccc1C(=O)[N-]c1ccccc1	mol701	O=C(O)c1ccccc1C(=O)Nc1ccccc1
6.96999979019165	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]CCN1	C1CNCC[NH2+]CCN1	mol13677	C1CNCCNCCN1
5.32999992370606	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.09999990463257	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.42000007629395	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
14.6800003051758	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2cc[nH]c2c1	O=[N+]([O-])c1ccc2cc[n-]c2c1	mol7694	O=[N+]([O-])c1ccc2cc[nH]c2c1
2.34999990463257	QSARToolbox	1	0	c1ccc(Oc2cccc[nH+]2)cc1	c1ccc(Oc2ccccn2)cc1	mol13804	c1ccc(Oc2ccccn2)cc1
16.5799999237061	QSARToolbox	0	-1	COc1cccc2[nH]ccc12	COc1cccc2[n-]ccc12	mol33884	COc1cccc2[nH]ccc12
2.13000011444092	QSARToolbox	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
6.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1S	O=[N+]([O-])c1ccccc1[S-]	mol28214	O=[N+]([O-])c1ccccc1S
7.96999979019165	QSARToolbox	2	1	C1CC[NH+](C2CC[NH2+]CC2)CC1	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
12.0	QSARToolbox	0	-1	NC(=S)Nc1cccc(Cl)c1	NC(=S)[N-]c1cccc(Cl)c1,[NH-]C(=S)Nc1cccc(Cl)c1	mol14148	NC(=S)Nc1cccc(Cl)c1
7.36999988555908	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
11.1999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.36999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.3999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
11.2700004577637	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.4200000762939	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
9.5	QSARToolbox	0	-1	Nc1nc(NCO)nc(NCO)n1	Nc1nc(NC[O-])nc(NCO)n1,Nc1nc([N-]CO)nc(NCO)n1,[NH-]c1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
5.38000011444092	QSARToolbox	1	0	N[NH2+]CC(F)(F)F,[NH3+]NCC(F)(F)F	NNCC(F)(F)F	mol8886	NNCC(F)(F)F
3.14000010490417	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.70000004768372	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
2.9300000667572	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
9.14999961853027	QSARToolbox	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1O	O=C([O-])c1ccc(Cl)cc1O,O=C(O)c1ccc(Cl)cc1[O-]	mol33886	O=C(O)c1ccc(Cl)cc1O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1O	O=C([O-])c1ccc(Cl)cc1O,O=C(O)c1ccc(Cl)cc1[O-]	mol33886	O=C(O)c1ccc(Cl)cc1O
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@H]1O,O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@H]1O,O=C(O)[C-]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1[O-],O=C(O)[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@H]1O	mol33887	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
3.45000004768372	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.41000008583069	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
4.05999994277954	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.59999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
16.1399993896484	QSARToolbox	0	-1	Nc1ccc2[nH]ccc2c1	Nc1ccc2[n-]ccc2c1	mol33888	Nc1ccc2[nH]ccc2c1
3.38000011444092	QSARToolbox	1	0	CSc1ccc([NH3+])cc1Cl	CSc1ccc(N)cc1Cl	mol1656	CSc1ccc(N)cc1Cl
5.76999998092651	QSARToolbox	-1	-2	O=Nc1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=Nc1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-]	O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol33889	O=Nc1cc(S(=O)(=O)O)c2cccnc2c1O
5.05000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05999994277954	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.30000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
2.91000008583069	QSARToolbox	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
2.92000007629395	QSARToolbox	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
11.960000038147	QSARToolbox	0	-1	COc1ccc(NC(C)=S)cc1	COc1ccc([N-]C(C)=S)cc1	mol12688	COc1ccc(NC(C)=S)cc1
11.0	QSARToolbox	0	-1	COc1ccc(NC(=S)c2ccccc2)cc1	COc1ccc([N-]C(=S)c2ccccc2)cc1	mol12000	COc1ccc(NC(=S)c2ccccc2)cc1
4.53999996185303	QSARToolbox	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1,Cc1[nH]c(C(=O)[O-])c(C(=O)O)[nH+]1,Cc1[nH]c(C(=O)O)c(C(=O)[O-])[nH+]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)O)[n-]1,Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])[nH+]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
1.6599999666214	QSARToolbox	0	-1	O=P(O)(O)c1ccc(Cl)cc1	O=P([O-])(O)c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
6.75	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc(Cl)cc1	O=P([O-])([O-])c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
3.29999995231628	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.90000009536743	QSARToolbox	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.01999998092651	QSARToolbox	1	0	S=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	S=c1[nH]c(=S)c2[nH]cnc2[nH]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
2.91000008583069	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1[N+](=O)[O-]	Cc1cccc(C(=O)[O-])c1[N+](=O)[O-]	mol10571	Cc1cccc(C(=O)O)c1[N+](=O)[O-]
3.32999992370605	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.33999991416931	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.49000000953674	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.5	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.25	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
4.34000015258789	QSARToolbox	1	0	NC(=O)Cc1cccc[nH+]1	NC(=O)Cc1ccccn1	mol12993	NC(=O)Cc1ccccn1
9.28999996185303	QSARToolbox	1	0	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	c1ccc(CCN2CCCCC2)nc1	mol1283	c1ccc(CCN2CCCCC2)nc1
3.58999991416931	QSARToolbox	2	1	c1ccc(CC[NH+]2CCCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	mol1283	c1ccc(CCN2CCCCC2)nc1
1.12000000476837	QSARToolbox	1	0	[NH3+]c1nnnn1-c1ccccc1,Nc1[nH+]nnn1-c1ccccc1,Nc1nn[nH+]n1-c1ccccc1,Nc1n[nH+]nn1-c1ccccc1	Nc1nnnn1-c1ccccc1	mol4305	Nc1nnnn1-c1ccccc1
3.84999990463257	QSARToolbox	1	0	Nc1ccc(Cl)n[nH+]1,Nc1ccc(Cl)[nH+]n1,[NH3+]c1ccc(Cl)nn1	Nc1ccc(Cl)nn1	mol6955	Nc1ccc(Cl)nn1
-2.59999990463257	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1Cl	O=[N+]([O-])c1cccnc1Cl	mol3653	O=[N+]([O-])c1cccnc1Cl
1.47000002861023	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.48000001907349	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.35000002384186	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.3639999628067	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
4.82000017166138	QSARToolbox	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
5.28999996185303	QSARToolbox	1	0	Cc1ccc(O)c2[nH+]cccc12	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
9.93000030517578	QSARToolbox	0	-1	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	Cc1ccc([O-])c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
8.47000026702881	QSARToolbox	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
8.64000034332275	QSARToolbox	1	0	CCCCNc1nc(N)nc([NH3+])n1,CCCCNc1nc(N)nc(N)[nH+]1,CCCCNc1nc(N)[nH+]c(N)n1,CCCC[NH2+]c1nc(N)nc(N)n1	CCCCNc1nc(N)nc(N)n1	mol33891	CCCCNc1nc(N)nc(N)n1
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.42000007629395	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.51000022888184	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.48000001907349	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.56999969482422	QSARToolbox	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
3.19000005722046	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.30000019073486	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.98999977111816	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.09000015258789	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.41000008583069	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
6.61999988555908	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
6.30000019073486	QSARToolbox	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
8.32999992370606	QSARToolbox	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
5.01999998092651	QSARToolbox	0	-1	O=CCCCC(=O)O	O=CCCCC(=O)[O-]	mol12454	O=CCCCC(=O)O
4.65000009536743	QSARToolbox	0	-1	NCCSP(=O)(O)O	""	mol33892	NCCSP(=O)(O)O
6.65000009536743	QSARToolbox	0	-1	CCC1(Br)C(=O)NC(=O)NC1=O	CCC1(Br)C(=O)[N-]C(=O)NC1=O	mol33893	CCC1(Br)C(=O)NC(=O)NC1=O
9.39000034332275	QSARToolbox	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
2.29999995231628	QSARToolbox	1	0	Cc1cc[nH+]o1	Cc1ccno1	mol3939	Cc1ccno1
3.46000003814697	QSARToolbox	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.96000003814697	QSARToolbox	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
6.30000019073486	QSARToolbox	1	0	CCn1c(C)[nH+]c2ccccc21	CCn1c(C)nc2ccccc21	mol33894	CCn1c(C)nc2ccccc21
6.26999998092651	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
5.57000017166138	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
6.23000001907349	QSARToolbox	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
4.0	QSARToolbox	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.80000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
9.31999969482422	QSARToolbox	-1	-2	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	O=C([O-])c1ccc([O-])c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
6.73999977111816	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.35000038146973	QSARToolbox	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.69999980926514	QSARToolbox	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.76999998092651	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.90000009536743	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.63000011444092	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.88000011444092	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.76999998092651	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)NCC(=O)O	CC(=O)Oc1ccccc1C(=O)NCC(=O)[O-]	mol15259	CC(=O)Oc1ccccc1C(=O)NCC(=O)O
8.19999980926514	QSARToolbox	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(-c2ccccc2)nc2ccccc12	Nc1cc(-c2ccccc2)nc2ccccc12	mol15280	Nc1cc(-c2ccccc2)nc2ccccc12
4.3600001335144	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.46000003814697	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.42999982833862	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
11.0	QSARToolbox	1	0	CCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCC	CCCCCCCCCCCCCNCCCCCCCCCCCCC	mol3262	CCCCCCCCCCCCCNCCCCCCCCCCCCC
5.76000022888184	QSARToolbox	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.69000005722046	QSARToolbox	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.92999982833862	QSARToolbox	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
7.0	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
6.36999988555908	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.09999990463257	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
6.73999977111816	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
6.25	QSARToolbox	2	1	C1CC[NH+](CC[NH+]2CCCCC2)CC1	C1CCN(CC[NH+]2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.47000026702881	QSARToolbox	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
5.59999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	mol1425	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
3.27999997138977	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.14000034332275	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
7.92999982833862	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
6.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
5.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
18.8600006103516	QSARToolbox	-1	-2	[O-]c1ccc2[nH]ccc2c1,Oc1ccc2[n-]ccc2c1	[O-]c1ccc2[n-]ccc2c1	mol33896	Oc1ccc2[nH]ccc2c1
2.98000001907349	QSARToolbox	0	-1	Cc1c(C(=O)O)cccc1[N+](=O)[O-]	Cc1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol10568	Cc1c(C(=O)O)cccc1[N+](=O)[O-]
2.95000004768372	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.86999988555908	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
3.23000001907349	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
3.11999988555908	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
4.59999990463257	QSARToolbox	0	-1	O=c1cc(O)c2ccc(O)cc2o1	O=c1cc(O)c2ccc([O-])cc2o1,O=c1cc([O-])c2ccc(O)cc2o1	mol13714	O=c1cc(O)c2ccc(O)cc2o1
9.44999980926514	QSARToolbox	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
11.1899995803833	QSARToolbox	-1	-2	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	[S-]c1ccnc([S-])n1	mol12379	Sc1ccnc(S)n1
6.46000003814697	QSARToolbox	0	-1	[S-]c1cc[nH+]c(S)n1,Sc1ccnc(S)n1	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	mol12379	Sc1ccnc(S)n1
2.59999990463257	QSARToolbox	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
3.90000009536743	QSARToolbox	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
9.02000045776367	QSARToolbox	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
8.02000045776367	QSARToolbox	0	-1	O=c1ccc2cc3ccoc3c(O)c2o1	O=c1ccc2cc3ccoc3c([O-])c2o1	mol33898	O=c1ccc2cc3ccoc3c(O)c2o1
11.3999996185303	QSARToolbox	-1	-2	O=C([O-])CNS(=O)(=O)c1ccccc1,O=C(O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])C[N-]S(=O)(=O)c1ccccc1	mol13257	O=C(O)CNS(=O)(=O)c1ccccc1
4.61999988555908	QSARToolbox	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.84000015258789	QSARToolbox	2	1	[NH3+]CC[NH+]1CCOCC1	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	mol3942	NCCN1CCOCC1
9.44999980926514	QSARToolbox	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
3.76999998092651	QSARToolbox	0	-1	[NH3+]c1ccccc1[As](=O)([O-])O,Nc1ccccc1[As](=O)(O)O	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	mol5302	Nc1ccccc1[As](=O)(O)O
8.65999984741211	QSARToolbox	-1	-2	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	Nc1ccccc1[As](=O)([O-])[O-]	mol5302	Nc1ccccc1[As](=O)(O)O
11.8999996185303	QSARToolbox	0	-1	S=C1NCCCN1	S=C1[N-]CCCN1	mol6625	S=C1NCCCN1
3.30999994277954	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.26999998092651	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
12.6899995803833	QSARToolbox	0	-1	Brc1cn[nH]c1	Brc1cn[n-]c1	mol6800	Brc1cn[nH]c1
5.59000015258789	QSARToolbox	1	0	c1ccc(Cc2cc[nH+]cc2)cc1	c1ccc(Cc2ccncc2)cc1	mol6385	c1ccc(Cc2ccncc2)cc1
1.98000001907349	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
2.0	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.9099999666214	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.89999997615814	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
13.5299997329712	QSARToolbox	-1	-2	CO[C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](C[O-])O[C@H]1n1cnc2c(N)ncnc21	CO[C@@H]1[C@H](O)[C@@H](C[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](C[O-])O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c([NH-])ncnc21	mol33899	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
6.90000009536743	QSARToolbox	0	-1	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	CC(=O)c1c(O)cc(O)c(C(C)=O)c1[O-],[CH2-]C(=O)c1c(O)cc(O)c(C(C)=O)c1O,CC(=O)c1c([O-])cc(O)c(C(C)=O)c1O	mol33900	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
4.80000019073486	QSARToolbox	0	-1	[NH3+]c1cc([As](=O)([O-])O)ccc1O,[NH3+]c1cc([As](=O)(O)O)ccc1[O-],Nc1cc([As](=O)(O)O)ccc1O	Nc1cc([As](=O)(O)O)ccc1[O-],Nc1cc([As](=O)([O-])O)ccc1O,[NH3+]c1cc([As](=O)([O-])O)ccc1[O-],[NH3+]c1cc([As](=O)([O-])[O-])ccc1O	mol33901	Nc1cc([As](=O)(O)O)ccc1O
4.23999977111816	QSARToolbox	1	0	c1ccc(Oc2ccc[nH+]c2)cc1	c1ccc(Oc2cccnc2)cc1	mol13807	c1ccc(Oc2cccnc2)cc1
1.70000004768372	QSARToolbox	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
3.70000004768372	QSARToolbox	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
3.67000007629395	QSARToolbox	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
5.67999982833862	QSARToolbox	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
6.59000015258789	QSARToolbox	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
4.5	QSARToolbox	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
4.46999979019165	QSARToolbox	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
5.19999980926514	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.17000007629395	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.76000022888184	QSARToolbox	1	0	Cn1c(-c2ccccc2O)[nH+]c2ccccc21	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
9.25	QSARToolbox	0	-1	NC(N)=NOCC[C@H](N)C(=O)O,NC(N)=[NH+]OCC[C@H](N)C(=O)[O-],NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NOCC[C@H](N)C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
2.30999994277954	QSARToolbox	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.50999999046326	QSARToolbox	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
8.02000045776367	QSARToolbox	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92000007629395	QSARToolbox	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.90000009536743	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.75999999046326	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.74799990653992	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.80999994277954	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
4.28000020980835	QSARToolbox	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.25	QSARToolbox	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
5.59999990463257	QSARToolbox	1	0	[NH3+]Nc1cccc2ccccc12,N[NH2+]c1cccc2ccccc12	NNc1cccc2ccccc12	mol8873	NNc1cccc2ccccc12
5.86999988555908	QSARToolbox	1	0	Nc1ccc([NH3+])c2ccccc12	Nc1ccc(N)c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
2.77999997138977	QSARToolbox	2	1	[NH3+]c1ccc([NH3+])c2ccccc12	Nc1ccc([NH3+])c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
10.8000001907349	QSARToolbox	-1	-2	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol24919	O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
10.8900003433228	QSARToolbox	0	-1	CCCCCCCCCC(=O)NO	CCCCCCCCCC(=O)N[O-]	mol11431	CCCCCCCCCC(=O)NO
4.88000011444092	QSARToolbox	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
5.42999982833862	QSARToolbox	0	-1	O=C(O)CCNC(=O)c1ccccc1	O=C([O-])CCNC(=O)c1ccccc1,O=C(O)CC[N-]C(=O)c1ccccc1	mol33902	O=C(O)CCNC(=O)c1ccccc1
11.6800003051758	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2[N-]1	mol33903	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
3.25	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1,[OH+]=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	mol33903	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
3.21000003814697	QSARToolbox	1	0	[NH3+]c1ccc(Br)c2ccccc12	Nc1ccc(Br)c2ccccc12	mol2428	Nc1ccc(Br)c2ccccc12
4.96000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cc1	O=[N+]([O-])c1ccc(-n2ccnc2)cc1	mol6698	O=[N+]([O-])c1ccc(-n2ccnc2)cc1
8.1899995803833	QSARToolbox	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
1.69000005722046	QSARToolbox	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
2.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)OO	O=C([O-])c1ccccc1C(=O)OO,O=C(O)c1ccccc1C(=O)O[O-]	mol33904	O=C(O)c1ccccc1C(=O)OO
4.21000003814697	QSARToolbox	0	-1	O=C(O)CCC(Cl)(Cl)Cl	O=C([O-])CCC(Cl)(Cl)Cl	mol22429	O=C(O)CCC(Cl)(Cl)Cl
4.1399998664856	QSARToolbox	0	-1	CC(=O)Oc1ccc(C(=O)O)cc1	CC(=O)Oc1ccc(C(=O)[O-])cc1	mol10846	CC(=O)Oc1ccc(C(=O)O)cc1
5.21999979019165	QSARToolbox	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
5.36999988555908	QSARToolbox	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
5.21999979019165	QSARToolbox	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
12.8000001907349	QSARToolbox	0	-1	Cc1ccc(C(N)=S)cc1	Cc1ccc(C([NH-])=S)cc1	mol13032	Cc1ccc(C(N)=S)cc1
9.60000038146973	QSARToolbox	0	-1	O=C(Nc1ccccc1C(F)(F)F)C(F)(F)F	O=C([N-]c1ccccc1C(F)(F)F)C(F)(F)F	mol33905	O=C(Nc1ccccc1C(F)(F)F)C(F)(F)F
11.9799995422363	QSARToolbox	-1	-2	C=CCC1(CC)C(=O)[N-]C(=O)NC1=O	C=CCC1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol31799	C=CCC1(CC)C(=O)NC(=O)NC1=O
4.96999979019165	QSARToolbox	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1	mol1019	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
4.59000015258789	QSARToolbox	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
8.5600004196167	QSARToolbox	1	0	C=CC(=O)OCC[NH+](CC)CC	C=CC(=O)OCCN(CC)CC	mol12887	C=CC(=O)OCCN(CC)CC
4.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1Cl	N#CC(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1Cl	mol15265	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1Cl
6.94000005722046	QSARToolbox	0	-1	N#CC(C#N)=Cc1ccc(O)cc1,N#CC(C#[NH+])=Cc1ccc([O-])cc1	N#CC(C#N)=Cc1ccc([O-])cc1	mol32843	N#CC(C#N)=Cc1ccc(O)cc1
8.4399995803833	QSARToolbox	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
10.0	QSARToolbox	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
4.55999994277954	QSARToolbox	0	-1	COC(=O)CCC(=O)O	COC(=O)CCC(=O)[O-]	mol22531	COC(=O)CCC(=O)O
7.69000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)O,NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)O,NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)O	mol33906	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.13000011444092	QSARToolbox	1	0	NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+]	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol33906	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
8.8100004196167	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccccc1,CCN(CC)CCOC(=[OH+])Nc1ccccc1	CCN(CC)CCOC(=O)Nc1ccccc1	mol33907	CCN(CC)CCOC(=O)Nc1ccccc1
7.09000015258789	QSARToolbox	0	-1	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
3.32999992370605	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O,C[C@H](NC(=[OH+])[C@@H](N)Cc1ccccc1)C(=O)O,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=[OH+]	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	mol33909	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
9.13000011444092	QSARToolbox	1	0	[NH3+]Cc1ccc(Br)cc1	NCc1ccc(Br)cc1	mol1546	NCc1ccc(Br)cc1
7.51999998092651	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	O=C([O-])c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
8.68000030517578	QSARToolbox	-1	-2	Cc1ccc([As](=O)([O-])O)cc1	Cc1ccc([As](=O)([O-])[O-])cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.72000002861023	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.70000004768372	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.76999998092651	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.8199999332428	QSARToolbox	0	-1	Cc1ccccc1[As](=O)(O)O	Cc1ccccc1[As](=O)([O-])O	mol33127	Cc1ccccc1[As](=O)(O)O
8.85000038146973	QSARToolbox	-1	-2	Cc1ccccc1[As](=O)([O-])O	Cc1ccccc1[As](=O)([O-])[O-]	mol33127	Cc1ccccc1[As](=O)(O)O
5.98999977111816	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.96999979019165	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.65999984741211	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
6.19999980926514	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.19999980926514	QSARToolbox	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
2.88000011444092	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.88000011444092	QSARToolbox	0	-1	O=C(O)/C=C(\CC(=O)O)C(=O)O	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
5.55999994277954	QSARToolbox	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
5.5	QSARToolbox	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
-0.759999990463257	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
-0.879999995231628	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
5.46999979019165	QSARToolbox	1	0	[NH3+]CC(Cl)(Cl)Cl	NCC(Cl)(Cl)Cl	mol2245	NCC(Cl)(Cl)Cl
4.96999979019165	QSARToolbox	1	0	c1ccc([NH+]2CCCCC2)cc1	c1ccc(N2CCCCC2)cc1	mol23764	c1ccc(N2CCCCC2)cc1
3.27999997138977	QSARToolbox	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
7.36999988555908	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.14000034332275	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.39000034332275	QSARToolbox	0	-1	O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12	O=c1cc(-c2ccc([O-])c(O)c2)oc2ccccc12,O=c1cc(-c2ccc(O)c([O-])c2)oc2ccccc12	mol33910	O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
6.48000001907349	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.40999984741211	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.80000019073486	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.69999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.10000038146973	QSARToolbox	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
8.98999977111816	QSARToolbox	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
9.0	QSARToolbox	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
3.32999992370605	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.23000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
4.17999982833862	QSARToolbox	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.26000022888184	QSARToolbox	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
2.32999992370605	QSARToolbox	1	0	Nc1[nH+]cccc1[N+](=O)[O-],[NH3+]c1ncccc1[N+](=O)[O-]	Nc1ncccc1[N+](=O)[O-]	mol1597	Nc1ncccc1[N+](=O)[O-]
0.100000001490116	QSARToolbox	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
1.29999995231628	QSARToolbox	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
6.67999982833862	QSARToolbox	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.65000009536743	QSARToolbox	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
3.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C(=O)O)c1	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
5.26000022888184	QSARToolbox	-1	-2	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
7.17999982833862	QSARToolbox	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.09999990463257	QSARToolbox	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
6.48000001907349	QSARToolbox	1	0	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	Nc1ccc(N)nc1	mol2127	Nc1ccc(N)nc1
2.13000011444092	QSARToolbox	2	1	Nc1ccc([NH3+])[nH+]c1,Nc1ccc([NH3+])c[nH+]1,[NH3+]c1ccc([NH3+])nc1	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	mol2127	Nc1ccc(N)nc1
4.98000001907349	QSARToolbox	2	1	Nc1nc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])c([NH3+])n1,Nc1ccc([NH3+])[nH+]c1N,Nc1ccc(N)c([NH3+])[nH+]1,Nc1ccc([NH3+])nc1[NH3+],Nc1ccc([NH3+])c(N)[nH+]1	Nc1ccc(N)c([NH3+])n1,Nc1ccc([NH3+])nc1N,Nc1ccc([NH3+])c(N)n1,Nc1ccc(N)c(N)[nH+]1	mol33912	Nc1ccc(N)c(N)n1
7.88000011444092	QSARToolbox	0	-1	Oc1ccc(-c2ccc(O)cc2O)c(O)c1	[O-]c1ccc(-c2ccc(O)cc2O)c(O)c1,[O-]c1cc(O)ccc1-c1ccc(O)cc1O	mol11655	Oc1ccc(-c2ccc(O)cc2O)c(O)c1
6.30000019073486	QSARToolbox	0	-1	COc1ccc2[nH]c(C(=O)O)cc2c1	COc1ccc2[n-]c(C(=O)O)cc2c1,COc1ccc2[nH]c(C(=O)[O-])cc2c1	mol11332	COc1ccc2[nH]c(C(=O)O)cc2c1
9.40999984741211	QSARToolbox	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
8.80000019073486	QSARToolbox	1	0	OCCNc1nc(NCCO)[nH+]c(NCCO)n1,OCCNc1nc(NCCO)nc([NH2+]CCO)n1	OCCNc1nc(NCCO)nc(NCCO)n1	mol4281	OCCNc1nc(NCCO)nc(NCCO)n1
9.30000019073486	QSARToolbox	1	0	OCCN(CCO)c1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,OCCN(CCO)c1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4277	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
9.76000022888184	QSARToolbox	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
2.15000009536743	QSARToolbox	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
6.03000020980835	QSARToolbox	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
5.92999982833862	QSARToolbox	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
1.82000005245209	QSARToolbox	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
4.8899998664856	QSARToolbox	1	0	CCCCCC[NH+](CCCCCC)c1ccccc1	CCCCCCN(CCCCCC)c1ccccc1	mol15582	CCCCCCN(CCCCCC)c1ccccc1
4.21000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	mol33913	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
2.19000005722046	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	mol33913	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
3.51999998092651	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21	mol33914	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
9.26500034332275	QSARToolbox	0	-1	O=c1[nH]cc(CO)c(=O)[nH]1	O=c1[n-]cc(CO)c(=O)[nH]1,O=c1[n-]c(=O)c(CO)c[nH]1	mol9376	O=c1[nH]cc(CO)c(=O)[nH]1
10.3000001907349	QSARToolbox	1	0	NCCC[NH2+]CCO,[NH3+]CCCNCCO	NCCCNCCO	mol5871	NCCCNCCO
8.0	QSARToolbox	2	1	[NH3+]CCC[NH2+]CCO	NCCC[NH2+]CCO,[NH3+]CCCNCCO	mol5871	NCCCNCCO
3.54999995231628	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.44000005722046	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
6.19999980926514	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.21000003814697	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.69999980926514	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.90000009536743	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.0	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.1999998092651	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
4.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,Nc1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol21801	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
5.21999979019165	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
2.90000009536743	QSARToolbox	1	0	O=C(O)c1ccc2[nH+]c3ccccc3cc2c1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.42000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.26000022888184	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
4.71999979019165	QSARToolbox	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
5.8899998664856	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.84999990463257	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
3.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
2.24000000953674	QSARToolbox	0	-1	O=C(O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
8.22999954223633	QSARToolbox	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
-0.100000001490116	QSARToolbox	1	0	Oc1cncc[nH+]1,Oc1c[nH+]ccn1	Oc1cnccn1,[O-]c1c[nH+]ccn1	mol2143	Oc1cnccn1
8.25	QSARToolbox	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
0.639999985694885	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Cl	Nc1cc([N+](=O)[O-])ccc1Cl	mol1658	Nc1cc([N+](=O)[O-])ccc1Cl
5.0	QSARToolbox	1	0	Cc1nc2c(cnn2C)c(N)[nH+]1,Cc1nc(N)c2c[nH+]n(C)c2n1,Cc1nc(N)c2cnn(C)c2[nH+]1,Cc1nc([NH3+])c2cnn(C)c2n1	Cc1nc(N)c2cnn(C)c2n1	mol4923	Cc1nc(N)c2cnn(C)c2n1
8.65999984741211	QSARToolbox	2	1	C[NH2+]CCC[NH3+]	CNCCC[NH3+],C[NH2+]CCCN	mol15867	CNCCCN
10.6700000762939	QSARToolbox	1	0	CNCCC[NH3+],C[NH2+]CCCN	CNCCCN	mol15867	CNCCCN
5.38000011444092	QSARToolbox	1	0	OCCc1ccc[nH+]c1	OCCc1cccnc1	mol13657	OCCc1cccnc1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1cccnc1Cl,Nc1ccc[nH+]c1Cl	Nc1cccnc1Cl	mol33916	Nc1cccnc1Cl
8.75	QSARToolbox	1	0	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.46000003814697	QSARToolbox	2	1	C[NH+](C)CCc1cccc[nH+]1	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
4.03999996185303	QSARToolbox	0	-1	COc1ccc([As](=O)(O)O)cc1	COc1ccc([As](=O)([O-])O)cc1	mol33917	COc1ccc([As](=O)(O)O)cc1
6.86999988555908	QSARToolbox	0	-1	Cc1cc(S)nc(S)n1,Cc1cc([S-])nc(S)[nH+]1	Cc1cc(S)nc([S-])n1,Cc1cc([S-])nc(S)n1	mol13599	Cc1cc(S)nc(S)n1
5.30000019073486	QSARToolbox	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
3.77999997138977	QSARToolbox	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2s1	O=C([O-])c1cc2ccccc2s1	mol12725	O=C(O)c1cc2ccccc2s1
3.67000007629395	QSARToolbox	0	-1	CCC(=O)Oc1ccccc1C(=O)O	CCC(=O)Oc1ccccc1C(=O)[O-]	mol33918	CCC(=O)Oc1ccccc1C(=O)O
5.51999998092651	QSARToolbox	2	1	[NH3+]CCCCc1ccc[nH+]c1	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	mol14142	NCCCCc1cccnc1
3.73000001907349	QSARToolbox	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
1.35000002384186	QSARToolbox	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.51000022888184	QSARToolbox	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
2.30999994277954	QSARToolbox	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
8.8100004196167	QSARToolbox	1	0	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.25	QSARToolbox	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
9.60000038146973	QSARToolbox	1	0	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.67999982833862	QSARToolbox	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
8.72000026702881	QSARToolbox	1	0	C[NH2+]c1nc(N)nc(N)n1,CNc1nc(N)nc([NH3+])n1,CNc1nc(N)nc(N)[nH+]1,CNc1nc(N)[nH+]c(N)n1	CNc1nc(N)nc(N)n1	mol7625	CNc1nc(N)nc(N)n1
7.15000009536743	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.5	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
9.21000003814697	QSARToolbox	0	-1	Oc1ccc2ncsc2c1,[O-]c1ccc2[nH+]csc2c1	[O-]c1ccc2ncsc2c1	mol13195	Oc1ccc2ncsc2c1
-0.479999989271164	QSARToolbox	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
9.80000019073486	QSARToolbox	0	-1	O=C(Cc1ccccc1)N(O)c1ccccc1	O=C(Cc1ccccc1)N([O-])c1ccccc1	mol11958	O=C(Cc1ccccc1)N(O)c1ccccc1
6.03000020980835	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03999996185303	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.0	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.40000009536743	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
-0.97000002861023	QSARToolbox	2	1	Nc1c[nH+]cnc1[NH3+],Nc1cnc[nH+]c1[NH3+],Nc1c[nH+]c[nH+]c1N,Nc1[nH+]cncc1[NH3+],Nc1nc[nH+]cc1[NH3+],[NH3+]c1cncnc1[NH3+]	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	mol4126	Nc1cncnc1N
5.0	QSARToolbox	1	0	[NH3+]c1ncnc2cn[nH]c12,Nc1ncnc2c[nH+][nH]c12,Nc1nc[nH+]c2cn[nH]c12,Nc1[nH+]cnc2cn[nH]c12	Nc1ncnc2cn[nH]c12	mol4915	Nc1ncnc2cn[nH]c12
7.94000005722046	QSARToolbox	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
7.19999980926514	QSARToolbox	1	0	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc3c(c2)OCO3)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccc2c(c1)OCO2,Nc1ncc(Cc2ccc3c(c2)OCO3)c([NH3+])n1	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1	mol33922	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
5.0	QSARToolbox	1	0	OCc1[nH+]cccc1O	OCc1ncccc1O,[O-]c1ccc[nH+]c1CO	mol3719	OCc1ncccc1O
9.69999980926514	QSARToolbox	0	-1	OCc1ncccc1O,[O-]c1ccc[nH+]c1CO	[O-]c1cccnc1CO	mol3719	OCc1ncccc1O
2.5699999332428	QSARToolbox	2	1	[NH3+]NC(=O)c1cccc([NH3+])c1	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	mol5261	NNC(=O)c1cccc(N)c1
6.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])[N-]CN[N+](=O)[O-]	O=[N+]([O-])[N-]C[N-][N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
5.0	QSARToolbox	0	-1	O=[N+]([O-])NCN[N+](=O)[O-]	O=[N+]([O-])[N-]CN[N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
11.6899995803833	QSARToolbox	-1	-2	O=C([O-])C1=CCc2ccccc21	O=C([O-])c1c[cH-]c2ccccc12	mol22347	O=C(O)C1=CCc2ccccc21
15.1999998092651	QSARToolbox	-1	-2	O=C([O-])C1=CCc2ccccc21	O=C([O-])c1c[cH-]c2ccccc12	mol22347	O=C(O)C1=CCc2ccccc21
7.26999998092651	QSARToolbox	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
2.38000011444092	QSARToolbox	2	1	[NH3+]CC(=O)N[NH3+]	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	mol3065	NCC(=O)NN
7.69000005722046	QSARToolbox	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
9.68000030517578	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.64999961853027	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.63000011444092	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
4.15000009536743	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(O)=[OH+],CSCC[C@H](NC(=[OH+])[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O	mol33924	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O
4.96000003814697	QSARToolbox	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
10.2700004577637	QSARToolbox	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
3.90000009536743	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1	mol6668	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
9.98999977111816	QSARToolbox	0	-1	CCc1ccc(NC(=O)C(F)(F)F)cc1	CCc1ccc([N-]C(=O)C(F)(F)F)cc1	mol33925	CCc1ccc(NC(=O)C(F)(F)F)cc1
2.63000011444092	QSARToolbox	1	0	Nc1nc(Cl)ncc1[NH3+],Nc1cnc(Cl)[nH+]c1N,Nc1cnc(Cl)nc1[NH3+],Nc1c[nH+]c(Cl)nc1N	Nc1cnc(Cl)nc1N	mol4130	Nc1cnc(Cl)nc1N
2.91000008583069	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol33926	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
9.73999977111816	QSARToolbox	0	-1	COc1c(C)cccc1O	COc1c(C)cccc1[O-]	mol10430	COc1c(C)cccc1O
10.4700002670288	QSARToolbox	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
12.9799995422363	QSARToolbox	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
12.9899997711182	QSARToolbox	0	-1	CNC(=O)Oc1ccccc1OC(=O)NC	C[N-]C(=O)Oc1ccccc1OC(=O)NC	mol33927	CNC(=O)Oc1ccccc1OC(=O)NC
7.15999984741211	QSARToolbox	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
6.67000007629395	QSARToolbox	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
3.61999988555908	QSARToolbox	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
3.58999991416931	QSARToolbox	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
1.94000005722046	QSARToolbox	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1O	O=[N+]([O-])c1ccc2ccc[nH+]c2c1[O-],O=[N+]([O-])c1ccc2cccnc2c1O	mol13408	O=[N+]([O-])c1ccc2cccnc2c1O
9.18000030517578	QSARToolbox	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.48999977111816	QSARToolbox	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
7.19999980926514	QSARToolbox	1	0	CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7276	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
5.28999996185303	QSARToolbox	1	0	Cc1ccc(N)n[nH+]1,Cc1ccc(N)[nH+]n1,Cc1ccc([NH3+])nn1	Cc1ccc(N)nn1	mol4018	Cc1ccc(N)nn1
3.89000010490417	QSARToolbox	0	-1	CC(=O)Oc1cccc(C(=O)O)c1	CC(=O)Oc1cccc(C(=O)[O-])c1	mol1735	CC(=O)Oc1cccc(C(=O)O)c1
4.5	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Br	O=C([O-])Cc1ccccc1Br	mol1241	O=C(O)Cc1ccccc1Br
8.27000045776367	QSARToolbox	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
8.35000038146973	QSARToolbox	0	-1	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1	O=c1c2ccccc2[n-]c(=S)n1-c1ccccc1	mol33929	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
7.53999996185303	QSARToolbox	0	-1	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1	O=c1c2ccccc2[n-]c(=S)n1-c1ccccc1	mol33929	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
4.44999980926514	QSARToolbox	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
4.42000007629395	QSARToolbox	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
2.41000008583069	QSARToolbox	2	1	Nc1nc(N)c2[nH]c(N)[nH+]c2[nH+]1,Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1[nH]c2c(N)nc([NH3+])nc2[nH+]1,Nc1nc2nc([NH3+])[nH+]c(N)c2[nH]1,Nc1nc2[nH+]c([NH3+])nc(N)c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc2nc(N)[nH+]c([NH3+])c2[nH]1,Nc1nc2[nH+]c(N)[nH+]c(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])[nH+]c2n1,Nc1nc2[nH+]c(N)[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc(N)c2[nH]c([NH3+])nc2[nH+]1,Nc1nc([NH3+])c2[nH]c(N)[nH+]c2n1,Nc1nc2[nH+]c(N)nc([NH3+])c2[nH]1,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23000001907349	QSARToolbox	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.59999990463257	QSARToolbox	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
3.09999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C-]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol33930	O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
3.72000002861023	QSARToolbox	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1[O-]	mol16202	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O
5.30000019073486	QSARToolbox	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
7.19999980926514	QSARToolbox	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
5.44000005722046	QSARToolbox	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
10.1300001144409	QSARToolbox	0	-1	Cc1cc(=O)n(C)c(=O)[nH]1	Cc1cc(=O)n(C)c(=O)[n-]1	mol29501	Cc1cc(=O)n(C)c(=O)[nH]1
1.07000005245209	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)[nH]1	Cc1cc(=O)n(-c2ccccc2)[nH]1	mol4009	Cc1cc(=O)n(-c2ccccc2)[nH]1
6.3899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	mol33931	O=[N+]([O-])c1ccc(NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
0.430000007152557	QSARToolbox	1	0	Oc1nc[nH+]cc1Br,Oc1[nH+]cncc1Br	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	mol7165	Oc1ncncc1Br
7.19999980926514	QSARToolbox	0	-1	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	[O-]c1ncncc1Br	mol7165	Oc1ncncc1Br
3.72000002861023	QSARToolbox	0	-1	CCC(=O)NCC(=O)O	CCC(=O)NCC(=O)[O-],CCC(=O)[N-]CC(=O)O	mol29414	CCC(=O)NCC(=O)O
3.79999995231628	QSARToolbox	0	-1	Cn1c(=O)c[nH+]c2c(O)nc([O-])nc21,Cn1c(=O)c[nH+]c2c([O-])nc(O)nc21,Cn1c(=O)cnc2c([O-])nc(O)[nH+]c21,Cn1c(=O)cnc2c(O)nc(O)nc21	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
12.9799995422363	QSARToolbox	-1	-2	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	Cn1c(=O)cnc2c([O-])nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
3.61999988555908	QSARToolbox	0	-1	Cn1c(=O)c[nH+]c2c(O)nc([O-])nc21,Cn1c(=O)c[nH+]c2c([O-])nc(O)nc21,Cn1c(=O)cnc2c([O-])nc(O)[nH+]c21,Cn1c(=O)cnc2c(O)nc(O)nc21	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
5.19999980926514	QSARToolbox	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1,[CH2-][n+]1cccc(O)c1	mol33932	C[n+]1cccc([O-])c1
2.27999997138977	QSARToolbox	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
2.21000003814697	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[N+](=O)[O-],O=C(O)CN(CC(=O)O)[N+](=O)[O-]	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
3.32999992370605	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
12.1400003433228	QSARToolbox	0	-1	[O-]c1c(CN2CCCCC2)ccc(C[NH+]2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)ccc(CN2CCCCC2)c1O,Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)ccc(C[NH+]2CCCCC2)c1[O-]	[O-]c1c(CN2CCCCC2)ccc(C[NH+]2CCCCC2)c1[O-],[O-]c1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O	mol33933	Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O
2.59999990463257	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1Cl	O=C([O-])COc1ccc(Cl)c(Cl)c1Cl	mol10487	O=C(O)COc1ccc(Cl)c(Cl)c1Cl
10.25	QSARToolbox	0	-1	Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(C[NH+]2CCOCC2)ccc(C[NH+]2CCOCC2)c1[O-],[O-]c1c(C[NH+]2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(CN2CCOCC2)ccc(C[NH+]2CCOCC2)c1O	[O-]c1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(CN2CCOCC2)ccc(C[NH+]2CCOCC2)c1[O-]	mol33934	Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O
7.65999984741211	QSARToolbox	-1	-2	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,C[N+](C)=C1C=CC(=C(c2ccc([NH+](C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)C=C1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol33936	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
6.19999980926514	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
8.14999961853027	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
6.6100001335144	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12	COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol33937	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
4.0	QSARToolbox	2	1	Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	mol15025	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
5.69999980926514	QSARToolbox	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
6.65999984741211	QSARToolbox	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
0.649999976158142	QSARToolbox	2	1	[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)nc([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3C[C@H](n4c[nH+]c5c([O-])nc([NH3+])nc54)O[C@@H]3COP(=O)(O)O)O2)c(O)[nH+]1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)[nH+]c([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3C[C@H](n4c[nH+]c5c(O)nc(N)[nH+]c54)O[C@@H]3COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3C[C@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(O)(O)=[OH+])O3)c2n1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1	[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]c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7.3899998664856	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.60999965667725	QSARToolbox	-2	-3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.64000010490417	QSARToolbox	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
4.03000020980835	QSARToolbox	0	-1	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-]	mol33940	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
3.15000009536743	QSARToolbox	0	-1	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-]	mol33940	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
0.699999988079071	QSARToolbox	3	2	CC(=[OH+])N1CN2CN(C(C)=[OH+])C[NH+](C2)C1,CC(=O)N1C[NH+]2CN(C(C)=[OH+])C[NH+](C1)C2	CC(=[OH+])N1CN2CN(C1)CN(C(C)=[OH+])C2,CC(=O)N1C[NH+]2CN(C(C)=O)C[NH+](C1)C2,CC(=O)N1CN2CN(C(C)=[OH+])C[NH+](C2)C1	mol33941	CC(=O)N1CN2CN(C1)CN(C(C)=O)C2
5.40999984741211	QSARToolbox	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
2.69000005722046	QSARToolbox	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
2.75	QSARToolbox	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
3.91000008583069	QSARToolbox	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
4.32000017166138	QSARToolbox	1	0	Cn1[nH+]cc2c(N)ncnc21,Cn1ncc2c([NH3+])ncnc21,Cn1ncc2c(N)[nH+]cnc21,Cn1ncc2c(N)nc[nH+]c21	Cn1ncc2c(N)ncnc21	mol4925	Cn1ncc2c(N)ncnc21
5.0	QSARToolbox	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
3.0	QSARToolbox	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
4.42000007629395	QSARToolbox	1	0	COc1ccc(CO[NH3+])cc1	COc1ccc(CON)cc1	mol14213	COc1ccc(CON)cc1
5.42999982833862	QSARToolbox	0	-1	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	NS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1,NS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,[NH-]S(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	mol9277	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
5.67999982833862	QSARToolbox	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
5.59999990463257	QSARToolbox	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
7.63000011444092	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.65000009536743	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.59999990463257	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
2.04999995231628	QSARToolbox	2	1	[NH3+]NC(=O)c1ccc([NH3+])cc1	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	mol5265	NNC(=O)c1ccc(N)cc1
4.65999984741211	QSARToolbox	1	0	CC(C)(C)c1cccc([NH3+])c1	CC(C)(C)c1cccc(N)c1	mol991	CC(C)(C)c1cccc(N)c1
10.8100004196167	QSARToolbox	0	-1	Cc1ccc(NC(=S)c2ccccc2)cc1	Cc1ccc([N-]C(=S)c2ccccc2)cc1	mol14569	Cc1ccc(NC(=S)c2ccccc2)cc1
3.02999997138977	QSARToolbox	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
7.90999984741211	QSARToolbox	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
8.53999996185303	QSARToolbox	-1	-2	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	O=[N+]([O-])c1ccccc1[As](=O)([O-])[O-]	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
3.36999988555908	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1[As](=O)(O)O	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
3.8199999332428	QSARToolbox	0	-1	Cc1cccc([As](=O)(O)O)c1	Cc1cccc([As](=O)([O-])O)c1	mol33128	Cc1cccc([As](=O)(O)O)c1
8.60000038146973	QSARToolbox	-1	-2	Cc1cccc([As](=O)([O-])O)c1	Cc1cccc([As](=O)([O-])[O-])c1	mol33128	Cc1cccc([As](=O)(O)O)c1
7.96999979019165	QSARToolbox	-1	-2	CCCCCCCCCCP(=O)([O-])O,CCCCCCCCC[CH-]P(=O)(O)O	CCCCCCCCC[CH-]P(=O)([O-])O,CCCCCCCCCCP(=O)([O-])[O-]	mol33943	CCCCCCCCCCP(=O)(O)O
8.44999980926514	QSARToolbox	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol19092	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
3.17000007629395	QSARToolbox	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.16000008583069	QSARToolbox	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
4.5	QSARToolbox	1	0	Cc1cc([NH3+])ccc1Br	Cc1cc(N)ccc1Br	mol1646	Cc1cc(N)ccc1Br
1.20000004768372	QSARToolbox	1	0	CN([NH3+])C(N)=S	CN(N)C(N)=S	mol15904	CN(N)C(N)=S
4.96000003814697	QSARToolbox	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
14.3000001907349	QSARToolbox	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.90000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.92000007629395	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
0.119999997317791	QSARToolbox	2	1	[NH3+]c1ccc2c[nH+][nH]c2c1	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
0.689999997615814	QSARToolbox	1	0	Cc1cc(Br)c([NH3+])c(Br)c1	Cc1cc(Br)c(N)c(Br)c1	mol1017	Cc1cc(Br)c(N)c(Br)c1
3.50999999046326	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.55999994277954	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
6.5	QSARToolbox	1	0	OCC[NH+](CCO)C(CO)(CO)CO	OCCN(CCO)C(CO)(CO)CO	mol24441	OCCN(CCO)C(CO)(CO)CO
6.48000001907349	QSARToolbox	1	0	OCC[NH+](CCO)C(CO)(CO)CO	OCCN(CCO)C(CO)(CO)CO	mol24441	OCCN(CCO)C(CO)(CO)CO
4.78999996185303	QSARToolbox	0	-1	O=[Se@@](O)c1ccccc1	O=[Se@@]([O-])c1ccccc1	mol9690	O=[Se](O)c1ccccc1
8.84000015258789	QSARToolbox	1	0	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=[OH+])[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H]([OH2+])[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1[OH2+],CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=[OH+])[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3[OH2+])[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	mol33944	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
9.72000026702881	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C	C[C@H](CC(c1ccccc1)c1ccccc1)NC(C)(C)C	mol33945	CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
8.02000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)O,NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)O	mol33946	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.09999990463257	QSARToolbox	1	0	NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+],NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol33946	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.30000019073486	QSARToolbox	1	0	CCn1cc[nH+]c1	CCn1ccnc1	mol3910	CCn1ccnc1
7.11999988555908	QSARToolbox	1	0	COC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	mol33947	COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.71000003814697	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
4.13000011444092	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
9.73999977111816	QSARToolbox	1	0	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	NCCN1CCCC1	mol3871	NCCN1CCCC1
6.55999994277954	QSARToolbox	2	1	[NH3+]CC[NH+]1CCCC1	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	mol3871	NCCN1CCCC1
7.21000003814697	QSARToolbox	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.26999998092651	QSARToolbox	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
5.0	QSARToolbox	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.98000001907349	QSARToolbox	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
0.949999988079071	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2n1,Cc1cnc2ccccc2[nH+]1	Cc1cnc2ccccc2n1	mol4677	Cc1cnc2ccccc2n1
4.90999984741211	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.8600001335144	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.88000011444092	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.94000005722046	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.84000015258789	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
5.71000003814697	QSARToolbox	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
9.26000022888184	QSARToolbox	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.9399995803833	QSARToolbox	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
6.19999980926514	QSARToolbox	0	-1	Cc1cc(C=O)c(O)c(C=O)c1	Cc1cc(C=O)c([O-])c(C=O)c1	mol12561	Cc1cc(C=O)c(O)c(C=O)c1
7.26999998092651	QSARToolbox	1	0	Nc1nc(N)c(Cc2ccccc2)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccccc1,Nc1ncc(Cc2ccccc2)c(N)[nH+]1,Nc1ncc(Cc2ccccc2)c([NH3+])n1	Nc1ncc(Cc2ccccc2)c(N)n1	mol7247	Nc1ncc(Cc2ccccc2)c(N)n1
8.47999954223633	QSARToolbox	2	1	NC(=[NH2+])SCCC[NH3+]	N=C(N)SCCC[NH3+],NCCCSC(N)=[NH2+]	mol28019	N=C(N)SCCCN
9.64999961853027	QSARToolbox	0	-1	COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1c([O-])cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N-]C(C)=O)CC2	mol33949	COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
10.5	QSARToolbox	0	-1	COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H]([N-]C(C)=O)CC2	mol33950	COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
5.25	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@@H](N(C)C)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH+](C)C)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2	mol33951	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2
11.3500003814697	QSARToolbox	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.05000019073486	QSARToolbox	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
2.79999995231628	QSARToolbox	1	0	Nc1nc(=[OH+])c2cc[nH]c2[nH]1,[NH3+]c1nc(=O)c2cc[nH]c2[nH]1,Nc1[nH]c2[nH]ccc2c(=O)[nH+]1	Nc1nc(=O)c2cc[nH]c2[nH]1	mol33952	Nc1nc(=O)c2cc[nH]c2[nH]1
3.90000009536743	QSARToolbox	0	-1	CC1C(=O)N(C)C(=O)N(C)C1=O	C[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33953	CC1C(=O)N(C)C(=O)N(C)C1=O
5.84999990463257	QSARToolbox	0	-1	CC(C)C1C(=O)N(C)C(=O)N(C)C1=O	CC(C)[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33954	CC(C)C1C(=O)N(C)C(=O)N(C)C1=O
8.64999961853027	QSARToolbox	0	-1	O=c1[nH][nH]c2ccccc12	O=c1[n-][nH]c2ccccc12,O=c1[nH][n-]c2ccccc12	mol24734	O=c1[nH][nH]c2ccccc12
6.92000007629395	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
7.03000020980835	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.96000003814697	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
9.69999980926514	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
9.6899995803833	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
11.0100002288818	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
4.55000019073486	QSARToolbox	0	-1	CCC1C(=O)N(C)C(=O)N(C)C1=O	CC[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33955	CCC1C(=O)N(C)C(=O)N(C)C1=O
8.85000038146973	QSARToolbox	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
1.20000004768372	QSARToolbox	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
8.5	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.38000011444092	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.51000022888184	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
3.63000011444092	QSARToolbox	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
3.4300000667572	QSARToolbox	0	-1	Cc1c(Cl)cccc1C(=O)O	Cc1c(Cl)cccc1C(=O)[O-]	mol10528	Cc1c(Cl)cccc1C(=O)O
1.10000002384186	QSARToolbox	1	0	N#CCC[NH+](CCC#N)CCC#N	N#CCCN(CCC#N)CCC#N	mol3130	N#CCCN(CCC#N)CCC#N
8.22999954223633	QSARToolbox	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.21000003814697	QSARToolbox	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
3.3199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.85999965667725	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
8.69999980926514	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH3+]	C=C(C)C(=O)OCCN	mol13505	C=C(C)C(=O)OCCN
1.37000000476837	QSARToolbox	1	0	O[n+]1c2ccccc2cc2ccccc21	[O-][n+]1c2ccccc2cc2ccccc21	mol33957	[O-][n+]1c2ccccc2cc2ccccc21
0.519999980926514	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Br	Nc1cc([N+](=O)[O-])ccc1Br	mol1647	Nc1cc([N+](=O)[O-])ccc1Br
8.72000026702881	QSARToolbox	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
8.52000045776367	QSARToolbox	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
4.30980014801025	QSARToolbox	0	-1	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1,O=C([O-])Cc1ccc([NH+](CCCl)CCCl)cc1	O=C([O-])Cc1ccc(N(CCCl)CCCl)cc1,O=C(O)[CH-]c1ccc(N(CCCl)CCCl)cc1	mol33958	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
2.01999998092651	QSARToolbox	0	-1	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1,O=C([O-])Cc1ccc([NH+](CCCl)CCCl)cc1	O=C([O-])Cc1ccc(N(CCCl)CCCl)cc1,O=C(O)[CH-]c1ccc(N(CCCl)CCCl)cc1	mol33958	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
9.84000015258789	QSARToolbox	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
6.59999990463257	QSARToolbox	1	0	c1c[nH+]c2c(c1)CCCC2	c1cnc2c(c1)CCCC2	mol13180	c1cnc2c(c1)CCCC2
6.61999988555908	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)(O)O	O=P([O-])([O-])C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)([O-])O,O=P([O-])([O-])[C-](F)P(=O)(O)O	mol33961	O=P(O)(O)C(F)P(=O)(O)O
2.77999997138977	QSARToolbox	-1	-2	O=P(O)(O)[C-](F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)(O)O	O=P([O-])([O-])C(F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)(O)O	mol33961	O=P(O)(O)C(F)P(=O)(O)O
3.09999990463257	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)NC(=O)NC1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
10.3299999237061	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[n-]c1=O,O=C([O-])CN(CC(=O)[O-])[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
1.89999997615814	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)NC(=O)NC1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
5.69999980926514	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.30000019073486	QSARToolbox	0	-1	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	mol3344	Nc1ccc(O)cc1O
11.3000001907349	QSARToolbox	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
1.48000001907349	QSARToolbox	1	0	[NH3+]c1cc2ccccc2cc1[N+](=O)[O-]	Nc1cc2ccccc2cc1[N+](=O)[O-]	mol1209	Nc1cc2ccccc2cc1[N+](=O)[O-]
4.80000019073486	QSARToolbox	1	0	N[NH2+]c1ccc(Cl)c(Cl)c1,[NH3+]Nc1ccc(Cl)c(Cl)c1	NNc1ccc(Cl)c(Cl)c1	mol8840	NNc1ccc(Cl)c(Cl)c1
2.28999996185303	QSARToolbox	1	0	C(#Cc1cccc[nH+]1)c1ccccc1	C(#Cc1ccccn1)c1ccccc1	mol33963	C(#Cc1ccccn1)c1ccccc1
2.35999989509583	QSARToolbox	1	0	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[NH3+]	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N	mol1090	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N
7.44999980926514	QSARToolbox	0	-1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1
3.22000002861023	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.79999995231628	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
0.509999990463257	QSARToolbox	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
13.8000001907349	QSARToolbox	1	0	C[NH+]=C(N(C)C)N(C)C	CN=C(N(C)C)N(C)C	mol5789	CN=C(N(C)C)N(C)C
3.78999996185303	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1Cl	O=C([O-])CNC(=O)c1ccccc1Cl	mol23480	O=C(O)CNC(=O)c1ccccc1Cl
2.61999988555908	QSARToolbox	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
8.77000045776367	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
5.23000001907349	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
4.53999996185303	QSARToolbox	1	0	N[NH2+]c1ccccc1Br,[NH3+]Nc1ccccc1Br	NNc1ccccc1Br	mol24803	NNc1ccccc1Br
0.980000019073486	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])cc(C)c1[NH3+]	Cc1cc([N+](=O)[O-])cc(C)c1N	mol1036	Cc1cc([N+](=O)[O-])cc(C)c1N
5.63000011444092	QSARToolbox	1	0	N#CCC[NH+](CCO)CCO,N#CCCN(CCO)CC[OH2+],[NH+]#CCCN(CCO)CCO	N#CCCN(CCO)CCO	mol33964	N#CCCN(CCO)CCO
-0.129999995231628	QSARToolbox	1	0	COc1cccc(Cl)[nH+]1	COc1cccc(Cl)n1	mol6402	COc1cccc(Cl)n1
7.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
8.03999996185303	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
2.34999990463257	QSARToolbox	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
2.75	QSARToolbox	1	0	[NH3+]c1c(Cl)cncc1Cl,Nc1c(Cl)c[nH+]cc1Cl	Nc1c(Cl)cncc1Cl	mol33967	Nc1c(Cl)cncc1Cl
8.53999996185303	QSARToolbox	0	-1	Nc1cccc(S)c1,[NH3+]c1cccc([S-])c1	Nc1cccc([S-])c1	mol33968	Nc1cccc(S)c1
3.4300000667572	QSARToolbox	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
2.45000004768372	QSARToolbox	1	0	Nc1[nH+]sc2ccccc12,[NH3+]c1nsc2ccccc12	Nc1nsc2ccccc12	mol13166	Nc1nsc2ccccc12
4.40000009536743	QSARToolbox	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
11.0	QSARToolbox	1	0	Nc1c2ccccc2nc2cccc([NH3+])c12,Nc1cccc2[nH+]c3ccccc3c(N)c12,Nc1cccc2nc3ccccc3c([NH3+])c12	Nc1cccc2nc3ccccc3c(N)c12	mol14517	Nc1cccc2nc3ccccc3c(N)c12
6.17999982833862	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
6.1399998664856	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
7.05000019073486	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.09999990463257	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.78999996185303	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
4.53000020980835	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.53999996185303	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
8.48999977111816	QSARToolbox	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
13.1000003814697	QSARToolbox	-1	-2	O=C(O)CCc1nc2ccccc2[n-]1,O=C([O-])CCc1nc2ccccc2[nH]1	O=C([O-])CCc1nc2ccccc2[n-]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
5.69999980926514	QSARToolbox	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C(O)CCc1nc2ccccc2[nH]1,O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
7.05000019073486	QSARToolbox	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
11.6899995803833	QSARToolbox	-1	-2	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[nH]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[nH]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[n-]c3c2)CC1	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[n-]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[n-]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[n-]c5c4)[nH]c3c2)CC1	mol33969	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
6.26000022888184	QSARToolbox	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.28000020980835	QSARToolbox	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
3.04999995231628	QSARToolbox	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
3.09999990463257	QSARToolbox	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
4.69999980926514	QSARToolbox	1	0	[NH3+]c1ccc2c(O)cccc2c1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
5.03999996185303	QSARToolbox	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c([O-])nc([NH2+]CC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
11.0600004196167	QSARToolbox	0	-1	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
7.90999984741211	QSARToolbox	1	0	CCCN[C@H](C)C(=[OH+])Nc1c(C)csc1C(=O)OC,CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=[OH+])OC,CCC[NH2+][C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	mol33970	CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
8.96000003814697	QSARToolbox	1	0	C1COCCOCC[NH2+]CCOCCOCCN1	C1COCCOCCNCCOCCOCCN1	mol33971	C1COCCOCCNCCOCCOCCN1
10.8000001907349	QSARToolbox	0	-1	O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1	mol33973	O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
5.25	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.68000030517578	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
4.3600001335144	QSARToolbox	3	2	C[NH+](C)CC[NH2+]CC[NH3+]	CN(C)CC[NH2+]CC[NH3+],C[NH+](C)CC[NH2+]CCN,C[NH+](C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
6.28999996185303	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12	Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol15328	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
5.30999994277954	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
5.34999990463257	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
3.10999989509583	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
3.3199999332428	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
3.55999994277954	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
9.47999954223633	QSARToolbox	1	0	CCCOC(=O)NCCC[NH+](C)C	CCCOC(=O)NCCCN(C)C	mol94	CCCOC(=O)NCCCN(C)C
3.53999996185303	QSARToolbox	1	0	Cc1cc(Br)cc(C)c1[NH3+]	Cc1cc(Br)cc(C)c1N	mol2058	Cc1cc(Br)cc(C)c1N
6.84000015258789	QSARToolbox	1	0	CCc1c(N)nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1N,CCc1c(N)nc(N)[nH+]c1N	CCc1c(N)nc(N)nc1N	mol7529	CCc1c(N)nc(N)nc1N
1.54999995231628	QSARToolbox	2	1	CCc1c([NH3+])nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1[NH3+],CCc1c([NH3+])nc(N)[nH+]c1N,CCc1c(N)nc([NH3+])[nH+]c1N,CCc1c(N)[nH+]c(N)[nH+]c1N,CCc1c(N)nc(N)[nH+]c1[NH3+]	CCc1c(N)nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1N,CCc1c(N)nc(N)[nH+]c1N	mol7529	CCc1c(N)nc(N)nc1N
11.4899997711182	QSARToolbox	-3	-4	N[C-](P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(P(=O)([O-])[O-])P(=O)([O-])[O-],NC(P(=O)([O-])[O-])P(=O)([O-])O,N[C-](P(=O)([O-])O)P(=O)([O-])O	N[C-](P(=O)([O-])[O-])P(=O)([O-])O,NC(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33975	NC(P(=O)(O)O)P(=O)(O)O
1.5	QSARToolbox	0	-1	NC(P(=O)(O)O)P(=O)(O)O,[NH3+]C(P(=O)([O-])O)P(=O)(O)O	[NH3+]C(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(P(=O)([O-])O)P(=O)([O-])O,NC(P(=O)([O-])O)P(=O)(O)O,N[C-](P(=O)(O)O)P(=O)(O)O	mol33975	NC(P(=O)(O)O)P(=O)(O)O
8.65999984741211	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.72000026702881	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.60999965667725	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.81999969482422	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.68000030517578	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.64000034332275	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.9399995803833	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.71000003814697	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
6.69999980926514	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(C(C)(C)C)c1	CC(C)(C)c1ccnc(C(C)(C)C)c1	mol13249	CC(C)(C)c1ccnc(C(C)(C)C)c1
1.61000001430511	QSARToolbox	2	1	[NH3+]c1nc(-c2ccc[nH+]c2)cs1,[NH3+]c1[nH+]c(-c2cccnc2)cs1,Nc1[nH+]c(-c2ccc[nH+]c2)cs1	Nc1nc(-c2ccc[nH+]c2)cs1,Nc1[nH+]c(-c2cccnc2)cs1,[NH3+]c1nc(-c2cccnc2)cs1	mol33976	Nc1nc(-c2cccnc2)cs1
3.44000005722046	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1,C[C-](C(=O)O)c1ccc(C(=O)c2ccccc2)s1	mol33977	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
6.30000019073486	QSARToolbox	0	-1	Cn1c(=O)[nH]c2c(ncn2C)c1=O	Cn1c(=O)[n-]c2c(ncn2C)c1=O	mol10181	Cn1c(=O)[nH]c2c(ncn2C)c1=O
2.95000004768372	QSARToolbox	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
3.19000005722046	QSARToolbox	3	2	C[NH+](C)CC[NH+](C)CC[NH3+]	CN(CC[NH3+])CC[NH+](C)C,C[NH+](C)CC[NH+](C)CCN,CN(C)CC[NH+](C)CC[NH3+]	mol13142	CN(C)CCN(C)CCN
7.11999988555908	QSARToolbox	0	-1	COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1[O-])-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc([O-])c(=O)cc1[C@@H](NC(C)=O)CC2	mol33978	COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2
2.53999996185303	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.58999991416931	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
4.84000015258789	QSARToolbox	1	0	[NH3+]Nc1cccc(Br)c1,N[NH2+]c1cccc(Br)c1	NNc1cccc(Br)c1	mol8812	NNc1cccc(Br)c1
5.38000011444092	QSARToolbox	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
3.66000008583069	QSARToolbox	1	0	[NH3+]c1ncc(Cl)s1,Nc1[nH+]cc(Cl)s1	Nc1ncc(Cl)s1	mol16025	Nc1ncc(Cl)s1
7.17000007629395	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc2c1OCO2,COc1cc(Cc2cnc(N)nc2[NH3+])cc2c1OCO2,COc1cc(Cc2cnc(N)[nH+]c2N)cc2c1OCO2,COc1cc(Cc2c[nH+]c(N)nc2N)cc2c1OCO2	COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2	mol33979	COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2
5.46000003814697	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
2.47000002861023	QSARToolbox	0	-1	O=C(O)CC[Se@@](=O)O	O=C(O)CC[Se@@](=O)[O-],O=C([O-])CC[Se@@](=O)O	mol33980	O=C(O)CC[Se](=O)O
5.80000019073486	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]	N#CC(C#N)=N[N-]c1ccccc1[N+](=O)[O-]	mol14474	N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]
8.0	QSARToolbox	1	0	CC[NH+](CC)CCCS	CCN(CC)CCCS,CC[NH+](CC)CCC[S-]	mol33981	CCN(CC)CCCS
3.5699999332428	QSARToolbox	1	0	CCCCC(=Cc1ccc2ccc[nH+]c2c1O)CC	CCCCC(=Cc1ccc2cccnc2c1O)CC,CCCCC(=Cc1ccc2ccc[nH+]c2c1[O-])CC	mol33983	CCCCC(=Cc1ccc2cccnc2c1O)CC
7.05000019073486	QSARToolbox	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.28000020980835	QSARToolbox	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
2.59999990463257	QSARToolbox	1	0	Nc1nc[nH+]c2c1nnn2Cc1ccco1,Nc1ncnc2c1[nH+]nn2Cc1ccco1,Nc1ncnc2c1n[nH+]n2Cc1ccco1,[NH3+]c1ncnc2c1nnn2Cc1ccco1,Nc1[nH+]cnc2c1nnn2Cc1ccco1	Nc1ncnc2c1nnn2Cc1ccco1	mol14509	Nc1ncnc2c1nnn2Cc1ccco1
7.23999977111816	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1N,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1N,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1N,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1[NH3+]	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N	mol33984	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N
1.48000001907349	QSARToolbox	0	-1	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.28999996185303	QSARToolbox	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
7.65000009536743	QSARToolbox	0	-1	O=S1(=O)C=C(O)c2ccccc21	O=S1(=O)C=C([O-])c2ccccc21	mol12751	O=S1(=O)C=C(O)c2ccccc21
10.0799999237061	QSARToolbox	-1	-2	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol2276	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
4.05000019073486	QSARToolbox	0	-1	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc([O-])cc2Oc2cc(O)ccc21,O=C(CI)[N-]c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	mol33989	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
7.90999984741211	QSARToolbox	0	-1	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CCCCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol12039	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
6.30999994277954	QSARToolbox	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
8.30000019073486	QSARToolbox	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
5.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12	CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12	mol33992	CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12
8.06999969482422	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NCc1ccccc1	CCN(CC)CC(=O)NCc1ccccc1	mol14445	CCN(CC)CC(=O)NCc1ccccc1
8.48999977111816	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CCCCCC(=O)[O-])cc1	mol33993	Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
8.0	QSARToolbox	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.98999977111816	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol81	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
7.19999980926514	QSARToolbox	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12	mol15447	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12
8.10999965667725	QSARToolbox	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
2.9300000667572	QSARToolbox	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.19000005722046	QSARToolbox	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
3.53999996185303	QSARToolbox	2	1	C[NH+](C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3[nH+]c12	CN(C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,C[NH+](C)CCN=C([O-])c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3nc12	mol17217	CN(C)CCN=C(O)c1cccc2cc3ccccc3nc12
4.34000015258789	QSARToolbox	2	1	Cc1c2ccccc2nc2c(C(O)=[NH+]CC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=[NH+]CCN(C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCC[NH+](C)C)cccc12	Cc1c2ccccc2[nH+]c2c(C([O-])=NCC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCCN(C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=NCC[NH+](C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=[NH+]CCN(C)C)cccc12	mol17214	Cc1c2ccccc2nc2c(C(O)=NCCN(C)C)cccc12
6.3899998664856	QSARToolbox	-1	-2	Cc1cc2c(cc1C)N(C)c1[n-]c(=O)n(CCCS(=O)(=O)O)c(=O)c1N2,Cc1cc2c(cc1C)N(C)c1[nH]c(=O)n(CCCS(=O)(=O)[O-])c(=O)c1N2	Cc1cc2c(cc1C)N(C)c1[n-]c(=O)n(CCCS(=O)(=O)[O-])c(=O)c1N2	mol33994	Cc1cc2c(cc1C)N(C)c1[nH]c(=O)n(CCCS(=O)(=O)O)c(=O)c1N2
8.11999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	mol33995	CCC1(CC)C(=O)NC(=O)N(Cc2ccccc2)C1=O
8.77999973297119	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.48999977111816	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
7.53999996185303	QSARToolbox	-1	-2	NNc1ccc(P(=O)([O-])O)cc1,[NH3+]Nc1ccc(P(=O)([O-])[O-])cc1,N[NH2+]c1ccc(P(=O)([O-])[O-])cc1	NNc1ccc(P(=O)([O-])[O-])cc1	mol28951	NNc1ccc(P(=O)(O)O)cc1
6.23999977111816	QSARToolbox	0	-1	O=C(O)CN(CCCl)CCCl,O=C([O-])C[NH+](CCCl)CCCl	O=C([O-])CN(CCCl)CCCl	mol33996	O=C(O)CN(CCCl)CCCl
5.82000017166138	QSARToolbox	1	0	O=C(Cn1cccc(O)c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
5.55000019073486	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCNCC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)c(F)c21,CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCNCC3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)c(F)c21	mol33997	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21
3.29999995231628	QSARToolbox	0	-1	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=N[NH+](CC(=O)[O-])CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=NN(CC(=O)[O-])CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=NN(CC(=O)O)CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C-](O)[C@H](O)[C@H](O)CO,O=NN([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)O	mol33998	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
3.09999990463257	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,CC(C)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	mol33999	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
1.10000002384186	QSARToolbox	1	0	CC[NH2+]c1cccc(P(=O)(O)O)c1,CCNc1cccc(P(O)(O)=[OH+])c1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.15999984741211	QSARToolbox	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
5.34999990463257	QSARToolbox	2	1	COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12	COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol34001	COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
5.0	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12	mol15330	CN(C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12
6.46999979019165	QSARToolbox	2	1	CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](C)C)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
4.71999979019165	QSARToolbox	0	-1	Nc1ccn(CCOCP(=O)(O)O)c(=O)n1,[NH3+]c1ccn(CCOCP(=O)([O-])[O-])c(=O)[nH+]1,Nc1ccn(CCOCP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn(CCOCP(=O)([O-])O)c(=O)n1	Nc1ccn(CCOCP(=O)([O-])O)c(=O)n1,[NH3+]c1ccn(CCOCP(=O)([O-])[O-])c(=O)n1,Nc1ccn(CCO[CH-]P(=O)(O)O)c(=O)n1,Nc1ccn(CCOCP(=O)([O-])[O-])c(=O)[nH+]1,[NH-]c1ccn(CCOCP(=O)(O)O)c(=O)n1	mol34002	Nc1ccn(CCOCP(=O)(O)O)c(=O)n1
3.42000007629395	QSARToolbox	2	1	c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+][nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)[nH+]n2)cc1	c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
3.70000004768372	QSARToolbox	1	0	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1[NH3+],CCOC(=O)Nc1ccc([NH2+]Cc2ccc(F)cc2)cc1N,CCOC(=[OH+])Nc1ccc(NCc2ccc(F)cc2)cc1N	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	mol34003	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
8.73999977111816	QSARToolbox	2	1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	mol19591	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
5.67572021484375	QSARToolbox	0	-1	O=c1[nH][nH]c(=O)c2ccccc12	O=c1[n-][nH]c(=O)c2ccccc12	mol24771	O=c1[nH][nH]c(=O)c2ccccc12
13.1199998855591	QSARToolbox	-1	-2	[O-][C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccccc2)O[C@@H]1CO	[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@@H](Oc2ccccc2)[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-][C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H]([O-])[C@@H]1O	mol34004	OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
7.67999982833862	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82000017166138	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
10.0600004196167	QSARToolbox	0	-1	O=C1c2ccccc2-c2cccc(O)c21	O=C1c2ccccc2-c2cccc([O-])c21	mol34005	O=C1c2ccccc2-c2cccc(O)c21
3.86999988555908	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.67000007629395	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
4.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.82000017166138	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
-3.96000003814697	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.57000017166138	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.44000005722046	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
10.1400003433228	QSARToolbox	0	-1	[O-]c1c(O)cccc1C[NH+]1CCOCC1,[O-]c1cccc(C[NH+]2CCOCC2)c1O,Oc1cccc(CN2CCOCC2)c1O	[O-]c1cccc(CN2CCOCC2)c1O,[O-]c1c(O)cccc1CN1CCOCC1,[O-]c1cccc(C[NH+]2CCOCC2)c1[O-]	mol34006	Oc1cccc(CN2CCOCC2)c1O
4.67999982833862	QSARToolbox	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
3.1800000667572	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C-](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C(=O)O	mol34007	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
3.20000004768372	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C-](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C(=O)O	mol34007	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
11.25	QSARToolbox	0	-1	CCCc1cccc(CCC)c1O	CCCc1cccc(CCC)c1[O-]	mol776	CCCc1cccc(CCC)c1O
9.4399995803833	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
9.42000007629395	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
4.28000020980835	QSARToolbox	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
0.5	QSARToolbox	2	1	COc1ccc([NH3+])c[nH+]1	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	mol6376	COc1ccc(N)cn1
8.73999977111816	QSARToolbox	0	-1	Cc1ccc(O)c(Cl)c1	Cc1ccc([O-])c(Cl)c1	mol10134	Cc1ccc(O)c(Cl)c1
6.92000007629395	QSARToolbox	-1	-2	O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1[n-]c2c(=O)[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[n-]1	mol34008	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1
9.85000038146973	QSARToolbox	-2	-3	O=c1[n-]c2c(=O)[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[n-]1	O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[n-]1,O=c1[n-]c(=O)c2[n-]c(=O)[nH]c(=O)c2[n-]1	mol34008	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1
3.79999995231628	QSARToolbox	1	0	CNC(=O)c1cc[nH+]cc1	CNC(=O)c1ccncc1	mol12989	CNC(=O)c1ccncc1
3.82999992370605	QSARToolbox	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.83699989318848	QSARToolbox	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
9.69999980926514	QSARToolbox	1	0	COc1ccccc1C[NH3+]	COc1ccccc1CN	mol1168	COc1ccccc1CN
4.73000001907349	QSARToolbox	0	-1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,CS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1	mol9497	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
5.42999982833862	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
11.0	QSARToolbox	0	-1	CC(C)(S)CN,CC(C)([S-])C[NH3+]	CC(C)([S-])CN	mol9254	CC(C)(S)CN
8.47999954223633	QSARToolbox	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
3.96000003814697	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
4.03000020980835	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
4.30000019073486	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
4.63000011444092	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3nc2c1,Nc1ccc2nc3ccc(N)cc3[nH+]c2c1,Nc1ccc2[nH+]c3ccc(N)cc3nc2c1	Nc1ccc2nc3ccc(N)cc3nc2c1	mol34009	Nc1ccc2nc3ccc(N)cc3nc2c1
3.98000001907349	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.40000009536743	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
7.96999979019165	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.67999982833862	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.98000001907349	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.92999982833862	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.15000009536743	QSARToolbox	1	0	Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7277	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
9.05000019073486	QSARToolbox	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
4.23000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C-](C(=O)O)c1ccccc1,C[C@@H](C(=O)[O-])c1ccccc1	mol34010	C[C@@H](C(=O)O)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	[NH3+][C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-],N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O	N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)O,N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-]	mol34011	N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
6.76999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.57000017166138	QSARToolbox	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
9.10000038146973	QSARToolbox	0	-1	NS(=O)(=O)CCl	[NH-]S(=O)(=O)CCl,NS(=O)(=O)[CH-]Cl	mol28297	NS(=O)(=O)CCl
5.55000019073486	QSARToolbox	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
3.77999997138977	QSARToolbox	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
3.82999992370605	QSARToolbox	1	0	Clc1c2ccccc2[nH+]c2c(Cl)cccc12	Clc1c2ccccc2nc2c(Cl)cccc12	mol34012	Clc1c2ccccc2nc2c(Cl)cccc12
1.79999995231628	QSARToolbox	1	0	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	mol34013	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC
13.6400003433228	QSARToolbox	0	-1	c1ccc(-c2cn[nH]c2)cc1	c1ccc(-c2cn[n-]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
7.0	QSARToolbox	1	0	COc1c2ccccc2[nH+]c2ccccc12	COc1c2ccccc2nc2ccccc12	mol5013	COc1c2ccccc2nc2ccccc12
3.09999990463257	QSARToolbox	1	0	COc1cc([NH3+])cc(Cl)c1	COc1cc(N)cc(Cl)c1	mol2063	COc1cc(N)cc(Cl)c1
3.8199999332428	QSARToolbox	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.5	QSARToolbox	0	-1	O=C1C=CC(=O)C(CC(=O)O)=C1	O=C1C=CC(=O)C([CH-]C(=O)O)=C1,O=C1C=CC(=O)C(CC(=O)[O-])=C1	mol34014	O=C1C=CC(=O)C(CC(=O)O)=C1
9.21000003814697	QSARToolbox	1	0	CCCCC[NH+]1CCCCC1	CCCCCN1CCCCC1	mol24557	CCCCCN1CCCCC1
8.75	QSARToolbox	1	0	C[C@H](N)[C@H]([OH2+])c1ccc(O)c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc([O-])c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc(O)c([O-])c1	mol34015	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
5.84999990463257	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.73000001907349	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.69999980926514	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.84000015258789	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
3.0	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1Cl	Cc1cccc(C(=O)[O-])c1Cl	mol10524	Cc1cccc(C(=O)O)c1Cl
10.0500001907349	QSARToolbox	0	-1	Oc1ccc2[nH]ncc2c1,[O-]c1ccc2[nH][nH+]cc2c1	[O-]c1ccc2[nH]ncc2c1,Oc1ccc2[n-]ncc2c1	mol10095	Oc1ccc2[nH]ncc2c1
8.76000022888184	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)N(c1ccccc1)c1ccccc1,CCN(CC)CCOC(=[OH+])N(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)N(c1ccccc1)c1ccccc1	mol34017	CCN(CC)CCOC(=O)N(c1ccccc1)c1ccccc1
7.23000001907349	QSARToolbox	1	0	C[C@@H](Cc1ccccc1)[NH2+]CCC#N	C[C@@H](Cc1ccccc1)NCCC#N	mol3448	CC(Cc1ccccc1)NCCC#N
7.82000017166138	QSARToolbox	1	0	[NH3+]Nc1ccc2ccccc2n1,NNc1ccc2ccccc2[nH+]1,N[NH2+]c1ccc2ccccc2n1	NNc1ccc2ccccc2n1	mol7741	NNc1ccc2ccccc2n1
2.0	QSARToolbox	2	1	N[NH2+]c1ccc2ccccc2[nH+]1,[NH3+][NH2+]c1ccc2ccccc2n1,[NH3+]Nc1ccc2ccccc2[nH+]1	[NH3+]Nc1ccc2ccccc2n1,NNc1ccc2ccccc2[nH+]1,N[NH2+]c1ccc2ccccc2n1	mol7741	NNc1ccc2ccccc2n1
15.289999961853	QSARToolbox	0	-1	N#Cc1ccc2[nH]ccc2c1	N#Cc1ccc2[n-]ccc2c1	mol10835	N#Cc1ccc2[nH]ccc2c1
2.02999997138977	QSARToolbox	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
5.28999996185303	QSARToolbox	1	0	O=c1[nH][nH]c(=[OH+])n1-c1ccccc1	O=c1[nH][nH]c(=O)n1-c1ccccc1	mol27529	O=c1[nH][nH]c(=O)n1-c1ccccc1
9.39999961853027	QSARToolbox	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1
7.48999977111816	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1Cl	Cc1[n-]c(=O)[nH]c(=O)c1Cl,Cc1[nH]c(=O)[n-]c(=O)c1Cl	mol34018	Cc1[nH]c(=O)[nH]c(=O)c1Cl
2.27999997138977	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.25999999046326	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
7.30000019073486	QSARToolbox	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
-0.72000002861023	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c([NH3+])c1	COc1ccc([N+](=O)[O-])c(N)c1	mol1696	COc1ccc([N+](=O)[O-])c(N)c1
0.649999976158142	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
3.13000011444092	QSARToolbox	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
3.70000004768372	QSARToolbox	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
1.27999997138977	QSARToolbox	1	0	Cc1noc([NH3+])c1C,Cc1[nH+]oc(N)c1C	Cc1noc(N)c1C	mol34019	Cc1noc(N)c1C
11.0299997329712	QSARToolbox	1	0	CC[NH2+]C(C)C	CCNC(C)C	mol15879	CCNC(C)C
4.01999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.23999977111816	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
10.4200000762939	QSARToolbox	1	0	NC(=[NH2+])N(c1ccccc1)c1ccccc1	N=C(N)N(c1ccccc1)c1ccccc1	mol14592	N=C(N)N(c1ccccc1)c1ccccc1
7.5	QSARToolbox	1	0	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c([NH3+])c2c1,CCOc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(N)c2c1	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1	mol15446	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1
2.48000001907349	QSARToolbox	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.35999989509583	QSARToolbox	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
3.5699999332428	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH+]c3ccccc3c(Cl)c2c1	O=[N+]([O-])c1ccc2nc3ccccc3c(Cl)c2c1	mol34020	O=[N+]([O-])c1ccc2nc3ccccc3c(Cl)c2c1
12.1000003814697	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
1.6599999666214	QSARToolbox	2	1	C[NH+](C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc([NH+](C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.0	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
6.76000022888184	QSARToolbox	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
7.30000019073486	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
8.27000045776367	QSARToolbox	0	-1	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12	O=c1cc(-c2ccc(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc([O-])ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12	mol34022	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12
4.15100002288818	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
6.51200008392334	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.01000022888184	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
2.20000004768372	QSARToolbox	0	-1	Nc1cc(Cl)ccc1OS(=O)(=O)O,[NH3+]c1cc(Cl)ccc1OS(=O)(=O)[O-]	Nc1cc(Cl)ccc1OS(=O)(=O)[O-]	mol34023	Nc1cc(Cl)ccc1OS(=O)(=O)O
8.35000038146973	QSARToolbox	1	0	COC(C[NH3+])OC	COC(CN)OC	mol24385	COC(CN)OC
5.96999979019165	QSARToolbox	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.94000005722046	QSARToolbox	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
2.45000004768372	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30776	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.42999994754791	QSARToolbox	2	1	C[NH2+]c1c2ccccc2[nH+]c2ccccc12	CNc1c2ccccc2[nH+]c2ccccc12,C[NH2+]c1c2ccccc2nc2ccccc12	mol8381	CNc1c2ccccc2nc2ccccc12
8.8100004196167	QSARToolbox	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.51999998092651	QSARToolbox	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
9.89000034332275	QSARToolbox	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
9.46000003814697	QSARToolbox	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
6.38000011444092	QSARToolbox	2	1	[NH3+]CC[NH+]1CCCCC1	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	mol3564	NCCN1CCCCC1
8.92000007629395	QSARToolbox	1	0	[NH3+]Cc1cccs1	NCc1cccs1	mol3896	NCc1cccs1
3.97000002861023	QSARToolbox	0	-1	O=c1c2ccccc2nnn1O,O=c1c2ccccc2[nH+]nn1[O-]	O=c1c2ccccc2nnn1[O-]	mol31415	O=c1c2ccccc2nnn1O
5.19000005722046	QSARToolbox	0	-1	C[Se@](=O)O	C[Se@](=O)[O-]	mol15823	C[Se](=O)O
5.57000017166138	QSARToolbox	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
7.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2)c1	mol792	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1
10.0500001907349	QSARToolbox	0	-1	NNC(=O)c1nc2ccccc2s1	N[N-]C(=O)c1nc2ccccc2s1	mol34025	NNC(=O)c1nc2ccccc2s1
3.71000003814697	QSARToolbox	1	0	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)[nH+]1,CCN(CC)c1nc(OP(=S)(OC)OC)cc(C)[nH+]1,CC[NH+](CC)c1nc(C)cc(OP(=S)(OC)OC)n1	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	mol29817	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
4.28999996185303	QSARToolbox	0	-1	O=[N+]([O-])C(CO)[N+](=O)[O-]	O=[N+]([O-])C(C[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CO)[N+](=O)[O-]	mol8950	O=[N+]([O-])C(CO)[N+](=O)[O-]
4.23999977111816	QSARToolbox	0	-1	O=[N+]([O-])C(CO)[N+](=O)[O-]	O=[N+]([O-])C(C[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CO)[N+](=O)[O-]	mol8950	O=[N+]([O-])C(CO)[N+](=O)[O-]
4.03999996185303	QSARToolbox	1	0	CCOCC[NH2+]c1ccccc1	CCOCCNc1ccccc1	mol12681	CCOCCNc1ccccc1
7.76000022888184	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1ccc([N+](=O)[O-])cc12	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12	mol15295	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12
0.439999997615814	QSARToolbox	1	0	Oc1ncc(Br)c[nH+]1	Oc1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
7.3600001335144	QSARToolbox	0	-1	Oc1ncc(Br)cn1	[O-]c1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
6.5	QSARToolbox	0	-1	Cc1cc(C)cc(S)c1	Cc1cc(C)cc([S-])c1	mol28195	Cc1cc(C)cc(S)c1
6.67000007629395	QSARToolbox	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
4.90000009536743	QSARToolbox	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
5.96000003814697	QSARToolbox	1	0	Cc1cc(N)cc(C)c1C(=O)NCC[NH+]1CCOCC1,Cc1cc([NH3+])cc(C)c1C(=O)NCCN1CCOCC1	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1	mol14768	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1
8.97999954223633	QSARToolbox	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
7.26000022888184	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
7.21999979019165	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
2.95000004768372	QSARToolbox	0	-1	Cc1ccc(I)c(C(=O)O)c1	Cc1ccc(I)c(C(=O)[O-])c1	mol10546	Cc1ccc(I)c(C(=O)O)c1
6.84000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)NCCP(=O)([O-])O,NCC(=O)NCCP(=O)(O)O	[NH3+]CC(=O)NCCP(=O)([O-])[O-],NCC(=O)NCCP(=O)([O-])O,NCC(=O)[N-]CCP(=O)(O)O,NCC(=O)NC[CH-]P(=O)(O)O	mol34028	NCC(=O)NCCP(=O)(O)O
7.09999990463257	QSARToolbox	1	0	COCCOc1c(OC)cc(Cc2cnc(N)[nH+]c2N)cc1OC,COCCOc1c(OC)cc(Cc2c[nH+]c(N)nc2N)cc1OC,COCCOc1c(OC)cc(Cc2cnc([NH3+])nc2N)cc1OC,COCCOc1c(OC)cc(Cc2cnc(N)nc2[NH3+])cc1OC	COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC	mol34029	COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
9.69999980926514	QSARToolbox	-1	-2	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C-](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C-](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
6.30000019073486	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
9.36999988555908	QSARToolbox	0	-1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	NCC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
3.72000002861023	QSARToolbox	1	0	[NH3+]CC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
4.0	QSARToolbox	2	1	O=C(O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(O)=[OH+])CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	mol34030	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
1.92999994754791	QSARToolbox	0	-1	CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2	CCCc1c2c(c(O)c3c(=O)cc(C(=O)[O-])oc13)CCCC2,CCCc1c2c(c([O-])c3c(=O)cc(C(=O)O)oc13)CCCC2	mol34031	CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2
2.09999990463257	QSARToolbox	0	-1	[O-][S@+](O)CCO	[O-]CC[S@+]([O-])O	mol34032	[O-][S+](O)CCO
6.59999990463257	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.80000019073486	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.01999998092651	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
5.5	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1NN=C(C#N)C#N	Cc1cc([N+](=O)[O-])ccc1[N-]N=C(C#N)C#N	mol15263	Cc1cc([N+](=O)[O-])ccc1NN=C(C#N)C#N
3.63000011444092	QSARToolbox	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	mol646	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
8.0	QSARToolbox	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
7.63000011444092	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.05000019073486	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2N)cc(OC)[nH+]1,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)n1,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)n1,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)n1,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)n1	COc1cc(Cc2cnc(N)nc2N)cc(OC)n1	mol34033	COc1cc(Cc2cnc(N)nc2N)cc(OC)n1
7.19999980926514	QSARToolbox	1	0	COc1ccc(Cc2cnc([NH3+])nc2N)c(OC)n1,COc1ccc(Cc2cnc(N)nc2[NH3+])c(OC)n1,COc1ccc(Cc2cnc(N)nc2N)c(OC)[nH+]1,COc1ccc(Cc2cnc(N)[nH+]c2N)c(OC)n1,COc1ccc(Cc2c[nH+]c(N)nc2N)c(OC)n1	COc1ccc(Cc2cnc(N)nc2N)c(OC)n1	mol34034	COc1ccc(Cc2cnc(N)nc2N)c(OC)n1
4.65000009536743	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
8.55000019073486	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
3.76999998092651	QSARToolbox	0	-1	Cc1cc(Br)ccc1C(=O)O	Cc1cc(Br)ccc1C(=O)[O-]	mol2574	Cc1cc(Br)ccc1C(=O)O
5.40000009536743	QSARToolbox	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
6.69999980926514	QSARToolbox	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
7.07999992370606	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1SC,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1SC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1SC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1SC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC	mol34035	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
7.0	QSARToolbox	1	0	CCOc1cc(Cc2cnc(N)nc2[NH3+])cc(OCC)c1-n1cccc1,CCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OCC)c1-n1cccc1,CCOc1cc(Cc2cnc([NH3+])nc2N)cc(OCC)c1-n1cccc1,CCOc1cc(Cc2cnc(N)[nH+]c2N)cc(OCC)c1-n1cccc1	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1	mol34036	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
3.91000008583069	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
1.39999997615814	QSARToolbox	3	2	[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.45000004768372	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H]([OH2+])c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O,O[C@H]1[C@@H]([OH2+])[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1[OH2+],O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4[nH+]c3c2[C@@H]1O,O[C@@H]1[C@H]([OH2+])[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O	O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O	mol34037	O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O
7.82000017166138	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2c(O)cccc12	O=c1cc(-c2ccccc2)oc2c([O-])cccc12	mol14808	O=c1cc(-c2ccccc2)oc2c(O)cccc12
4.63000011444092	QSARToolbox	1	0	COc1ccc(-c2nc3[nH+]cccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1	mol15563	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1
3.08999991416931	QSARToolbox	1	0	COc1ccc(-c2[nH]c3cncnc3[nH+]2)c(OC)c1,COc1ccc(-c2nc3[nH+]cncc3[nH]2)c(OC)c1,COc1ccc(-c2nc3nc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
4.32000017166138	QSARToolbox	1	0	CSc1c(C)c(SC)n2cc[nH+]cc12	CSc1c(C)c(SC)n2ccncc12	mol34038	CSc1c(C)c(SC)n2ccncc12
5.13000011444092	QSARToolbox	0	-1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)[O-],CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	mol34039	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O
4.80999994277954	QSARToolbox	1	0	C[C@@H](N/C(Nc1ccncc1)=[NH+]\C#N)C(C)(C)C,C[C@@H](N/C(=N\C#[NH+])Nc1ccncc1)C(C)(C)C,C[C@@H](N/C(=N\C#N)Nc1cc[nH+]cc1)C(C)(C)C	C[C@@H](N/C(=N\C#N)Nc1ccncc1)C(C)(C)C	mol34040	CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
8.61999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(C)C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(C)C)C1=O	mol34041	CCC1(CC)C(=O)NC(=O)N(C(C)C)C1=O
6.51000022888184	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)N=C(OC(C)C)NC1=O	CC[C@@]1(c2ccccc2)C(=O)N=C(OC(C)C)[N-]C1=O	mol34042	CCC1(c2ccccc2)C(=O)N=C(OC(C)C)NC1=O
9.78999996185303	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N=C1OC(C)C	CCC1(CC)C(=O)[N-]C(=O)N=C1OC(C)C	mol34043	CCC1(CC)C(=O)NC(=O)N=C1OC(C)C
4.30999994277954	QSARToolbox	0	-1	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol21029	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
6.5	QSARToolbox	1	0	N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15666	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.95000004768372	QSARToolbox	1	0	COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1,COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15046	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1
7.01000022888184	QSARToolbox	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.57999992370606	QSARToolbox	-1	-2	C[NH2+]c1ccc(P(=O)([O-])[O-])cc1,CNc1ccc(P(=O)([O-])O)cc1	CNc1ccc(P(=O)([O-])[O-])cc1	mol28941	CNc1ccc(P(=O)(O)O)cc1
7.32999992370606	QSARToolbox	-1	-2	CCCC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCCCNc1cccc(P(=O)([O-])O)c1	CCCCNc1cccc(P(=O)([O-])[O-])c1	mol28994	CCCCNc1cccc(P(=O)(O)O)c1
8.67000007629395	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc2ccccc2c1,CC[NH+](CC)CCOC(=O)Nc1ccc2ccccc2c1	CCN(CC)CCOC(=O)Nc1ccc2ccccc2c1	mol34044	CCN(CC)CCOC(=O)Nc1ccc2ccccc2c1
9.3100004196167	QSARToolbox	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
5.30000019073486	QSARToolbox	2	1	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1[NH3+]	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N	mol34045	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
6.82999992370606	QSARToolbox	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol34046	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
5.32999992370606	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
5.61999988555908	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.80000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
4.67999982833862	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.52000045776367	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.8100004196167	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
13.3000001907349	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.4300003051758	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.1800003051758	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.3400001525879	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.1999998092651	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.0699996948242	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
9.60000038146973	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
9.55000019073486	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
9.80000019073486	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.64000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.67999982833862	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.07999992370606	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.85999965667725	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.03000020980835	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.88000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.69999980926514	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.68000030517578	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.39000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.05000019073486	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.90000009536743	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.59000015258789	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.76000022888184	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.96999979019165	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.63000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
10.5	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.38000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.27000045776367	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.01000022888184	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.78999996185303	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.81999969482422	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.89000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.47999954223633	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.3600001335144	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.94000005722046	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.8600001335144	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.59999990463257	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.5	QSARToolbox	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol5222	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
9.64000034332275	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.77999973297119	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.67000007629395	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
12.0200004577637	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.52000045776367	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.48000001907349	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.22000002861023	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.23000001907349	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.98999977111816	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.97000026702881	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.14999961853027	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.51000022888184	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
11.9300003051758	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
11.789999961853	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.85000038146973	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
7.32999992370606	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.38000011444092	QSARToolbox	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
4.28000020980835	QSARToolbox	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
9.80000019073486	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.039999961853	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.0200004577637	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.47999954223633	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.53999996185303	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.90999984741211	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.1000003814697	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.69999980926514	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
3.27999997138977	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.42000007629395	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.59999990463257	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.25	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.40000009536743	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
4.09999990463257	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.1100001335144	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.55999994277954	QSARToolbox	0	-1	Cc1ccc(/C=C/C(=O)O)cc1	Cc1ccc(/C=C/C(=O)[O-])cc1	mol1179	Cc1ccc(/C=C/C(=O)O)cc1
10.25	QSARToolbox	0	-1	CC(=O)N[C@@H](CCCCN)C(=O)O,CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	CC(=O)N[C@@H](CCCCN)C(=O)[O-]	mol8556	CC(=O)N[C@@H](CCCCN)C(=O)O
4.80000019073486	QSARToolbox	0	-1	C[C@H](NC(=O)c1ccccc1)C(=O)O	C[C@H]([N-]C(=O)c1ccccc1)C(=O)O,C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	mol34048	CC(NC(=O)c1ccccc1)C(=O)O
10.6300001144409	QSARToolbox	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N	mol34049	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N
9.65999984741211	QSARToolbox	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.63000011444092	QSARToolbox	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
4.59999990463257	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc2c(c1)OCO2	O=C([O-])/C=C/c1ccc2c(c1)OCO2	mol13346	O=C(O)/C=C/c1ccc2c(c1)OCO2
5.40000009536743	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
5.38000011444092	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
8.47000026702881	QSARToolbox	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
-3.47000002861023	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH+]=[NH+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(N=[NH+]c2ccccc2)cc1	mol33607	O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1
2.98000001907349	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol32164	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.65000009536743	QSARToolbox	1	0	CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11736	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
10.210000038147	QSARToolbox	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
-1.44000005722046	QSARToolbox	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
1.25	QSARToolbox	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
8.64000034332275	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.60999965667725	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.3600001335144	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.38000011444092	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
3.34999990463257	QSARToolbox	1	0	C[C@@H]([NH3+])CC(=O)O	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	mol8476	CC(N)CC(=O)O
9.97000026702881	QSARToolbox	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.93000030517578	QSARToolbox	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
4.55999994277954	QSARToolbox	1	0	[NH3+]c1nc(O)nc([O-])c1[NH3+],[NH3+]c1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1[NH3+],Nc1[nH+]c(O)nc([O-])c1[NH3+],Nc1[nH+]c(O)nc(O)c1N,Nc1c([NH3+])nc(O)nc1O,Nc1nc(O)[nH+]c(O)c1N,Nc1c([O-])nc(O)[nH+]c1[NH3+]	Nc1nc(O)nc([O-])c1[NH3+],Nc1c([NH3+])nc(O)nc1[O-],[NH3+]c1nc([O-])nc([O-])c1[NH3+],Nc1[nH+]c(O)nc([O-])c1N,Nc1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1N,Nc1c([NH3+])nc([O-])nc1O	mol7284	Nc1nc(O)nc(O)c1N
8.07999992370606	QSARToolbox	0	-1	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.76000022888184	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.52999997138977	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
8.3100004196167	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
3.53999996185303	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.69000005722046	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.65000009536743	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
5.73999977111816	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.74000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.85999989509583	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
9.68000030517578	QSARToolbox	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
11.0200004577637	QSARToolbox	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
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1.53999996185303	QSARToolbox	1	0	Nc1nc(=O)c2ncc(C(=O)O)[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]cc(C(=O)O)nc2[nH]1,Nc1nc(=[OH+])c2ncc(C(=O)O)nc2[nH]1,[NH3+]c1[nH]c2nc(C(=O)[O-])cnc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2ncc(C(=O)O)nc2[nH]1,Nc1[nH]c2[nH+]c(C(=O)[O-])cnc2c(=O)[nH+]1,Nc1[nH]c2nc(C(=O)O)cnc2c(=O)[nH+]1,Nc1[nH]c2nc(C(=O)[O-])c[nH+]c2c(=O)[nH+]1,Nc1nc(=O)c2ncc(C(O)=[OH+])nc2[nH]1,Nc1nc(=O)c2[nH+]cc(C(=O)[O-])[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]cc(C(=O)[O-])nc2[nH]1,[NH3+]c1nc(=O)c2ncc(C(=O)[O-])[nH+]c2[nH]1	Nc1nc(=O)c2ncc(C(=O)[O-])[nH+]c2[nH]1,Nc1nc(=O)c2ncc(C(=O)O)nc2[nH]1,Nc1[nH]c2nc(C(=O)[O-])cnc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]cc(C(=O)[O-])nc2[nH]1,[NH3+]c1nc(=O)c2ncc(C(=O)[O-])nc2[nH]1	mol34055	Nc1nc(=O)c2ncc(C(=O)O)nc2[nH]1
4.84999990463257	QSARToolbox	1	0	[OH+]=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1	O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1	mol34056	O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1
8.69999980926514	QSARToolbox	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.5	QSARToolbox	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
2.40000009536743	QSARToolbox	1	0	O=C(NO)c1cccc[nH+]1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.85999965667725	QSARToolbox	1	0	COc1ccccc1[NH+]1CCNCC1,COc1ccccc1N1CC[NH2+]CC1	COc1ccccc1N1CCNCC1	mol24614	COc1ccccc1N1CCNCC1
4.03999996185303	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
6.19000005722046	QSARToolbox	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CC(=O)Oc1ccccc1	O=C(O)[CH-]C(=O)Oc1ccccc1,O=C([O-])CC(=O)Oc1ccccc1	mol34058	O=C(O)CC(=O)Oc1ccccc1
8.23999977111816	QSARToolbox	0	-1	O=C(Nc1cccc(F)c1)C(F)(F)F	O=C([N-]c1cccc(F)c1)C(F)(F)F	mol34059	O=C(Nc1cccc(F)c1)C(F)(F)F
12.210000038147	QSARToolbox	-1	-2	CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(Cc2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol34060	CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
9.60000038146973	QSARToolbox	0	-1	CC(=O)c1cc(C)c(C)cc1O	CC(=O)c1cc(C)c(C)cc1[O-]	mol12519	CC(=O)c1cc(C)c(C)cc1O
7.15000009536743	QSARToolbox	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	mol15606	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
6.65000009536743	QSARToolbox	1	0	c1cc2c(c[nH+]1)CCCC2	c1cc2c(cn1)CCCC2	mol13171	c1cc2c(cn1)CCCC2
6.61999988555908	QSARToolbox	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
7.90000009536743	QSARToolbox	2	1	CC1(C)CC([NH3+])CC(C)(C)[NH2+]1	CC1(C)CC([NH3+])CC(C)(C)N1,CC1(C)CC(N)CC(C)(C)[NH2+]1	mol34061	CC1(C)CC(N)CC(C)(C)N1
5.17999982833862	QSARToolbox	0	-1	Cc1nc(=S)s[nH]1	Cc1nc(=S)s[n-]1	mol9024	Cc1nc(=S)s[nH]1
9.32999992370606	QSARToolbox	0	-1	CCOC(=O)c1cc(C(=O)OCC)[nH]n1	CCOC(=O)c1cc(C(=O)OCC)[n-]n1	mol34062	CCOC(=O)c1cc(C(=O)OCC)[nH]n1
8.86999988555908	QSARToolbox	0	-1	CCOC(=O)c1cc(C(=O)OCC)[nH]n1	CCOC(=O)c1cc(C(=O)OCC)[n-]n1	mol34062	CCOC(=O)c1cc(C(=O)OCC)[nH]n1
12.3299999237061	QSARToolbox	0	-1	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O	Cn1c(=O)c2c(nc([NH-])n2C)n(C)c1=O	mol29583	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O
3.26999998092651	QSARToolbox	1	0	CSc1nc([NH3+])n[nH]1,CSc1[nH]nc(N)[nH+]1,CSc1nc(N)[nH+][nH]1	CSc1nc(N)n[nH]1	mol12358	CSc1nc(N)n[nH]1
7.34999990463257	QSARToolbox	1	0	CC(C)(C)n1cc[nH+]c1	CC(C)(C)n1ccnc1	mol6653	CC(C)(C)n1ccnc1
7.25	QSARToolbox	1	0	C(CN1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)CN1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.25	QSARToolbox	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.25500011444092	QSARToolbox	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.65999984741211	QSARToolbox	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
7.30000019073486	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
6.5	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
2.64000010490417	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
7.71000003814697	QSARToolbox	2	1	C[NH+](C)C1CC[NH2+]CC1	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
7.05000019073486	QSARToolbox	2	1	[NH3+]C1CC[NH+](Cc2ccccc2)CC1	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
6.28000020980835	QSARToolbox	2	1	CC[NH+](C)[NH+](C)C	CC[NH+](C)N(C)C,CCN(C)[NH+](C)C	mol15954	CCN(C)N(C)C
7.15000009536743	QSARToolbox	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
4.3600001335144	QSARToolbox	1	0	Cc1cc(Br)cc(C)c1[NH+](C)C	Cc1cc(Br)cc(C)c1N(C)C	mol2391	Cc1cc(Br)cc(C)c1N(C)C
8.60000038146973	QSARToolbox	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9.60000038146973	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.23999977111816	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.63000011444092	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
8.11999988555908	QSARToolbox	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17479	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
11.3400001525879	QSARToolbox	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
11.2299995422363	QSARToolbox	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
6.67000007629395	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCCC1)OCC,CCOP(=[OH+])(CN1CCCC1)OCC	CCOP(=O)(CN1CCCC1)OCC	mol31898	CCOP(=O)(CN1CCCC1)OCC
5.82999992370606	QSARToolbox	1	0	Nc1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1	mol3547	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1
6.67000007629395	QSARToolbox	-1	-2	CC(=O)N[CH-]P(=O)(O)O,CC(=O)NCP(=O)([O-])O,CC(=O)[N-]CP(=O)(O)O	CC(=O)[N-][CH-]P(=O)(O)O,CC(=O)N[CH-]P(=O)([O-])O,CC(=O)[N-]CP(=O)([O-])O,CC(=O)NCP(=O)([O-])[O-]	mol34063	CC(=O)NCP(=O)(O)O
6.3600001335144	QSARToolbox	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
8.39999961853027	QSARToolbox	1	0	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=[OH+],CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	mol34064	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
8.52000045776367	QSARToolbox	1	0	CCC[NH+]1CCc2ccccc2C1	CCCN1CCc2ccccc2C1	mol24588	CCCN1CCc2ccccc2C1
7.57000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCCN(CCO)CCO,O=S(=O)([O-])CCC[NH+](CCO)CCO	O=S(=O)(O)CCCN(CC[O-])CCO,O=S(=O)([O-])CCCN(CCO)CCO	mol34065	O=S(=O)(O)CCCN(CCO)CCO
1.20000004768372	QSARToolbox	1	0	N#Cc1ccc([NH3+])c2ccccc12	N#Cc1ccc(N)c2ccccc12	mol13747	N#Cc1ccc(N)c2ccccc12
8.31999969482422	QSARToolbox	1	0	CCCC(=O)SCC[NH+](C)C	CCCC(=O)SCCN(C)C	mol1464	CCCC(=O)SCCN(C)C
7.0	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.94999980926514	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.96000003814697	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.03000020980835	QSARToolbox	0	-1	O=S1(=O)N=CNc2ncccc21	O=S1(=O)N=C[N-]c2ncccc21	mol12856	O=S1(=O)N=CNc2ncccc21
9.63000011444092	QSARToolbox	1	0	O=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=O)NCC[NH2+]CCCNCCN1	O=C1CC(=O)NCCNCCCNCCN1	mol34066	O=C1CC(=O)NCCNCCCNCCN1
5.84999990463257	QSARToolbox	2	1	O=C1CC(=[OH+])NCC[NH2+]CCCNCCN1,[OH+]=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=[OH+])NCCNCCC[NH2+]CCN1,O=C1CC(=O)NCC[NH2+]CCC[NH2+]CCN1	O=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=O)NCC[NH2+]CCCNCCN1	mol34066	O=C1CC(=O)NCCNCCCNCCN1
3.20000004768372	QSARToolbox	2	1	C[C@H](O)CN(C)c1ccc([NH2+]N)[nH+]n1,C[C@H]([OH2+])CN(C)c1ccc([NH2+]N)nn1,C[C@H](O)CN(C)c1ccc(N[NH3+])n[nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)n[nH+]1,C[C@H](O)CN(C)c1ccc(NN)[nH+][nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)[nH+]n1,C[C@H](O)C[NH+](C)c1ccc(N[NH3+])nn1,C[C@H](O)C[NH+](C)c1ccc([NH2+]N)nn1,C[C@H](O)C[NH+](C)c1ccc(NN)n[nH+]1,C[C@H](O)C[NH+](C)c1ccc(NN)[nH+]n1,C[C@H](O)CN(C)c1ccc([NH2+][NH3+])nn1,C[C@H]([OH2+])CN(C)c1ccc(N[NH3+])nn1,C[C@H]([OH2+])C[NH+](C)c1ccc(NN)nn1,C[C@H](O)CN(C)c1ccc([NH2+]N)n[nH+]1,C[C@H](O)CN(C)c1ccc(N[NH3+])[nH+]n1	C[C@H](O)CN(C)c1ccc(N[NH3+])nn1,C[C@H](O)CN(C)c1ccc(NN)n[nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)nn1,C[C@H](O)C[NH+](C)c1ccc(NN)nn1,C[C@H](O)CN(C)c1ccc(NN)[nH+]n1,C[C@H](O)CN(C)c1ccc([NH2+]N)nn1	mol34067	CC(O)CN(C)c1ccc(NN)nn1
2.0	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
7.69999980926514	QSARToolbox	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
7.59999990463257	QSARToolbox	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
8.60999965667725	QSARToolbox	1	0	CC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15192	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1
3.20000004768372	QSARToolbox	1	0	C[NH+](N=O)c1cccnc1,CN(N=O)c1ccc[nH+]c1	CN(N=O)c1cccnc1	mol34068	CN(N=O)c1cccnc1
3.26999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(-c2n[nH+]c(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1,O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)nnc2-c2ccc(S(=O)(=O)O)cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)[nH+]c2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)n[nH+]c2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3cccc[nH+]3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1	O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1	mol34069	O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1
9.64999961853027	QSARToolbox	1	0	[NH3+]CCc1ccc(Br)cc1	NCCc1ccc(Br)cc1	mol13034	NCCc1ccc(Br)cc1
6.53000020980835	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C(C)=O)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	mol34070	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
8.5	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
3.64000010490417	QSARToolbox	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
7.94000005722046	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
5.32999992370606	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)c(F)c21	mol34071	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21
8.61999988555908	QSARToolbox	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.09999990463257	QSARToolbox	1	0	CCCCNc1n[nH+]c(-c2ccccc2)cc1C,CCCCNc1[nH+]nc(-c2ccccc2)cc1C,CCCC[NH2+]c1nnc(-c2ccccc2)cc1C	CCCCNc1nnc(-c2ccccc2)cc1C	mol14972	CCCCNc1nnc(-c2ccccc2)cc1C
7.03999996185303	QSARToolbox	1	0	Cc1cccc([C@@H](C)c2c[nH]c[nH+]2)c1C	Cc1cccc([C@@H](C)c2c[nH]cn2)c1C	mol15709	Cc1cccc(C(C)c2c[nH]cn2)c1C
5.42000007629395	QSARToolbox	1	0	CNn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.46000003814697	QSARToolbox	0	-1	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=S)NC1=O	mol11648	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
6.48999977111816	QSARToolbox	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
5.61999988555908	QSARToolbox	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
7.30000019073486	QSARToolbox	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
2.98000001907349	QSARToolbox	1	0	NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(O)=[OH+],NCC(=[OH+])NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](CS)C(O)=[OH+],NCC(=[OH+])NCC(=O)N[C@@H](CS)C(=O)O	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol34072	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O
7.5	QSARToolbox	1	0	COc1noc2c1C[NH2+]CC2,COc1[nH+]oc2c1CNCC2	COc1noc2c1CNCC2	mol17046	COc1noc2c1CNCC2
3.25	QSARToolbox	0	-1	O=C([O-])c1cc2c([nH]1)-c1ccc[nH+]c1C(=O)C2=O,O=C(O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	O=C(O)c1cc2c([n-]1)-c1cccnc1C(=O)C2=O,O=C([O-])c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	mol34073	O=C(O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O
6.80000019073486	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH2+]CC)c(I)c1,CCCCc1oc2ccccc2c1C(=[OH+])c1cc(I)c(OCCNCC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1	mol34074	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
4.73999977111816	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
2.5	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
4.78000020980835	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
3.96000003814697	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
4.23999977111816	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12	CN(C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12,C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3cc12	mol17222	CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12
4.36999988555908	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1	CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1,C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3cc2c1	mol17223	CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1
3.80999994277954	QSARToolbox	2	1	COc1ccc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc12	COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12,COc1ccc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc12	mol17215	COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
3.33999991416931	QSARToolbox	2	1	COc1cc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc2c1	COc1cc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc2c1,COc1cc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc2c1	mol17221	COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
3.86999988555908	QSARToolbox	2	1	COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc12	COc1cccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc12,COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc12	mol17219	COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3nc12
4.59000015258789	QSARToolbox	2	1	COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc2c1	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc2c1	mol17220	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3nc2c1
3.53999996185303	QSARToolbox	2	1	COc1ccc2[nH+]c3c(C(O)=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=[NH+]CC[NH+](C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1	COc1ccc2nc3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=NCCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C([O-])=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=NCC[NH+](C)C)cccc3cc2c1	mol17218	COc1ccc2nc3c(C(O)=NCCN(C)C)cccc3cc2c1
6.90000009536743	QSARToolbox	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.15999984741211	QSARToolbox	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
6.19999980926514	QSARToolbox	2	1	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12	mol34076	CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
6.53000020980835	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12	mol34077	CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
7.88000011444092	QSARToolbox	1	0	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=[OH+])c2)cc1,COc1ccc(C[C@H](C)NC[C@@H]([OH2+])c2ccc(O)c(NC=O)c2)cc1,COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([O-])c(NC=O)c2)cc1	mol34078	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1
3.94000005722046	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3nc2c1,CN(C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	mol17216	CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1
3.02999997138977	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)[O-])N1	mol34079	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
8.19999980926514	QSARToolbox	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
11.1199998855591	QSARToolbox	0	-1	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1	O=[N+]([O-])/N=C1\[N-]CCN1Cc1ccc(Cl)nc1	mol17601	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
6.71999979019165	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
5.96000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.38000011444092	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.71000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
12.1700000762939	QSARToolbox	0	-1	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol34081	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
7.53000020980835	QSARToolbox	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
11.0	QSARToolbox	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.21000003814697	QSARToolbox	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
2.95000004768372	QSARToolbox	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.28999996185303	QSARToolbox	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
5.98000001907349	QSARToolbox	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
6.15000009536743	QSARToolbox	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
4.73000001907349	QSARToolbox	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
3.3199999332428	QSARToolbox	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
3.08999991416931	QSARToolbox	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
4.75	QSARToolbox	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
4.80000019073486	QSARToolbox	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
4.76000022888184	QSARToolbox	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
3.52999997138977	QSARToolbox	0	-1	C[C@@](O)(C(=O)O)c1ccccc1	C[C@@](O)(C(=O)[O-])c1ccccc1	mol12548	CC(O)(C(=O)O)c1ccccc1
2.72000002861023	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
0.0700000002980232	QSARToolbox	0	-1	O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
1.1599999666214	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
5.86999988555908	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.01999998092651	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
8.06999969482422	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.67000007629395	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.75	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.80999994277954	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.15000009536743	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.51000022888184	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.76999998092651	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.42999982833862	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.19999980926514	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
4.55000019073486	QSARToolbox	1	0	C(=[NH+]c1ccccc1)c1ccccc1	C(=Nc1ccccc1)c1ccccc1	mol32613	C(=Nc1ccccc1)c1ccccc1
4.28999996185303	QSARToolbox	0	-1	O=C(O)/C=C/c1ccco1	O=C([O-])/C=C/c1ccco1	mol12939	O=C(O)/C=C/c1ccco1
6.8899998664856	QSARToolbox	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
8.52999973297119	QSARToolbox	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
6.28000020980835	QSARToolbox	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1	mol13256	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
13.1899995803833	QSARToolbox	-3	-4	O=C([O-])C([O-])([O-])C(=O)O,O=C([O-])C([O-])(O)C(=O)[O-]	O=C([O-])C([O-])([O-])C(=O)[O-]	mol22533	O=C(O)C(O)(O)C(=O)O
6.90000009536743	QSARToolbox	0	-1	O=c1c(O)cccc2cc(O)c(O)c(O)c12	O=c1c(O)cccc2cc(O)c([O-])c(O)c12,O=c1c(O)cccc2cc([O-])c(O)c(O)c12,O=c1c([O-])cccc2cc(O)c(O)c(O)c12,O=c1c(O)cccc2cc(O)c(O)c([O-])c12	mol34082	O=c1c(O)cccc2cc(O)c(O)c(O)c12
8.53999996185303	QSARToolbox	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.19999980926514	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.17999982833862	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.5600004196167	QSARToolbox	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
3.64000010490417	QSARToolbox	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2[nH+]c([NH3+])nc([O-])c21,Cn1c[nH+]c2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)[nH+]c(O)c21,Cn1c[nH+]c2nc([NH3+])nc([O-])c21	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
12.5200004577637	QSARToolbox	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.1100001335144	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.98000001907349	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
2.64000010490417	QSARToolbox	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(O)=[OH+]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
5.90000009536743	QSARToolbox	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
5.40999984741211	QSARToolbox	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.32999992370606	QSARToolbox	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
2.23000001907349	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.21000003814697	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.33999991416931	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.2799997329712	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.6000003814697	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.25	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.26999998092651	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
4.6100001335144	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1O	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	mol1274	O=C(O)/C=C/c1ccccc1O
9.18000030517578	QSARToolbox	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
9.42000007629395	QSARToolbox	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
9.19999980926514	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol34084	O=C(O)[C@@H]1C[C@H](O)CN1
1.37000000476837	QSARToolbox	1	0	Oc1cc[nH+]c(O)c1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	mol3676	Oc1ccnc(O)c1
6.53999996185303	QSARToolbox	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
13.0	QSARToolbox	-1	-2	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	[O-]c1ccnc([O-])c1	mol3676	Oc1ccnc(O)c1
6.51000022888184	QSARToolbox	-1	-2	CC[C@](C)(CC(=O)[O-])C(=O)O,CC[C@](C)(CC(=O)O)C(=O)[O-]	CC[C@](C)(CC(=O)[O-])C(=O)[O-]	mol34085	CCC(C)(CC(=O)O)C(=O)O
4.09000015258789	QSARToolbox	0	-1	CC[C@](C)(CC(=O)O)C(=O)O	CC[C@](C)(CC(=O)[O-])C(=O)O,CC[C@](C)(CC(=O)O)C(=O)[O-]	mol34085	CCC(C)(CC(=O)O)C(=O)O
10.1000003814697	QSARToolbox	0	-1	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@H](C2)[NH+](C)CC4)OCO3,COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3	mol34086	COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
4.82000017166138	QSARToolbox	1	0	C[N@@+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[N@@+]1(O)CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[N@@+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[N@@+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H]([O-])C=C[C@H]3[C@H]1C5	mol34087	C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
5.82999992370606	QSARToolbox	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3100004196167	QSARToolbox	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.22000026702881	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.00999999046326	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.18000030517578	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.10999965667725	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.0	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
9.75	QSARToolbox	0	-1	Cc1nc([N+](=O)[O-])c[nH]1	Cc1nc([N+](=O)[O-])c[n-]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
9.90999984741211	QSARToolbox	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
4.57999992370606	QSARToolbox	1	0	O/N=C/c1cc[nH+]cc1,O/[NH+]=C/c1ccncc1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	mol13615	O/N=C/c1ccncc1
7.8899998664856	QSARToolbox	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
1.0	QSARToolbox	1	0	[O-]c1ncnc2[nH+]cc[nH+]c12,[O-]c1nc[nH+]c2ncc[nH+]c12,Oc1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2[nH+]ccnc12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	mol4812	Oc1ncnc2nccnc12
3.47000002861023	QSARToolbox	0	-1	O=P(O)(C1CCCCC1)C1CCCCC1	O=P([O-])(C1CCCCC1)C1CCCCC1	mol15690	O=P(O)(C1CCCCC1)C1CCCCC1
9.92000007629395	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.3500003814697	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.1300001144409	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
9.89999961853027	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O	CCOC(=O)[C@H](Cc1ccc([O-])cc1)NC(C)=O,CCOC(=O)[C@H](Cc1ccc(O)cc1)[N-]C(C)=O	mol34090	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
8.38000011444092	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.13000011444092	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.09999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.28999996185303	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.13000011444092	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.24000000953674	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](Br)C(=O)O	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	mol22595	O=C(O)CC(Br)C(=O)O
8.44999980926514	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.35999965667725	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.35900020599365	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
3.0699999332428	QSARToolbox	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1100001335144	QSARToolbox	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
7.19000005722046	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
4.30999994277954	QSARToolbox	1	0	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1,Nc1ccn([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol34091	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
9.26000022888184	QSARToolbox	0	-1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	mol21508	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.95000004768372	QSARToolbox	1	0	NNC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])NN	NNC(=O)C(=O)NN	mol34092	NNC(=O)C(=O)NN
11.3699998855591	QSARToolbox	0	-1	NNC(=O)C(=O)NN	N[N-]C(=O)C(=O)NN	mol34092	NNC(=O)C(=O)NN
1.62000000476837	QSARToolbox	2	1	NNC(=[OH+])C(=O)N[NH3+],[NH3+]NC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])N[NH3+],NNC(=[OH+])C(=[OH+])NN	NNC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])NN	mol34092	NNC(=O)C(=O)NN
4.86999988555908	QSARToolbox	0	-1	O=C(O)C[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])C[C@H]1C[C@H]2CC[C@@H]1C2	mol34093	O=C(O)CC1CC2CCC1C2
8.30000019073486	QSARToolbox	1	0	Cc1ccc(C2(O)CCN(CCCC(=[OH+])c3ccc(F)cc3)CC2)cc1,Cc1ccc(C2([OH2+])CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,Cc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1	Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1	mol34094	Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
9.0	QSARToolbox	2	1	Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c([NH3+])c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c([NH3+])c1,Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc([NH+]=Nc3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=[NH+]c3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3[NH3+])c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1cc([NH3+])ccc1N=Nc1cccc(N=Nc2ccc([NH3+])cc2N)c1,Nc1ccc(N=[NH+]c2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc([NH+]=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc([NH+]=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc(N=[NH+]c3ccc(N)cc3N)c2)c(N)c1	Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc(N)cc3N)c2)c(N)c1	mol34095	Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1
9.51000022888184	QSARToolbox	-1	-2	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
2.08999991416931	QSARToolbox	0	-1	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol25018	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
5.51000022888184	QSARToolbox	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
5.5	QSARToolbox	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
9.97000026702881	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.0900001525879	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.2799997329712	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
4.5	QSARToolbox	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.92000007629395	QSARToolbox	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.51000022888184	QSARToolbox	0	-1	COC(=O)/C=C/c1ccc(O)cc1	COC(=O)/C=C/c1ccc([O-])cc1	mol34096	COC(=O)/C=C/c1ccc(O)cc1
10.8000001907349	QSARToolbox	-1	-2	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)[N-]CC(=O)NCC(=O)O,CC(C)C[C@H](N)C(=O)NCC(=O)[N-]CC(=O)O	CC(C)C[C@H](N)C(=O)[N-]CC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)[N-]CC(=O)[N-]CC(=O)O,CC(C)C[C@H](N)C(=O)NCC(=O)[N-]CC(=O)[O-]	mol34097	CC(C)CC(N)C(=O)NCC(=O)NCC(=O)O
1.42999994754791	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.82999992370606	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.48000001907349	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.85999965667725	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
9.28999996185303	QSARToolbox	1	0	CC[NH+](CC)CCCC#N	CCN(CC)CCCC#N	mol3178	CCN(CC)CCCC#N
7.67999982833862	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
8.93000030517578	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.73000001907349	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
9.5	QSARToolbox	-1	-2	O=C([O-])C[C@@H]1NC(=O)NC1=O,O=C(O)C[C@@H]1NC(=O)[N-]C1=O,O=C(O)C[C@@H]1[N-]C(=O)NC1=O	O=C(O)C[C@@H]1[N-]C(=O)[N-]C1=O,O=C([O-])C[C@@H]1NC(=O)[N-]C1=O,O=C([O-])C[C@@H]1[N-]C(=O)NC1=O	mol34099	O=C(O)CC1NC(=O)NC1=O
3.0699999332428	QSARToolbox	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
7.09999990463257	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])CO,COC(=O)[C@H](N)C[OH2+],COC(=[OH+])[C@H](N)CO	COC(=O)[C@H](N)CO	mol34100	COC(=O)C(N)CO
9.03999996185303	QSARToolbox	-3	-4	O=C([O-])C[C-](C(=O)O)P(=O)([O-])O,O=C(O)C[C-](C(=O)[O-])P(=O)([O-])O,O=C(O)C[C-](C(=O)O)P(=O)([O-])[O-],O=C([O-])C[C@@H](C(=O)O)P(=O)([O-])[O-],O=C([O-])C[C-](C(=O)[O-])P(=O)(O)O,O=C([O-])C[C@@H](C(=O)[O-])P(=O)([O-])O,O=C(O)C[C@@H](C(=O)[O-])P(=O)([O-])[O-]	O=C([O-])C[C-](C(=O)[O-])P(=O)([O-])O,O=C([O-])C[C-](C(=O)O)P(=O)([O-])[O-],O=C(O)C[C-](C(=O)[O-])P(=O)([O-])[O-],O=C([O-])C[C@@H](C(=O)[O-])P(=O)([O-])[O-]	mol34101	O=C(O)CC(C(=O)O)P(=O)(O)O
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCNCCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
0.5	QSARToolbox	1	0	Sc1ncc2nc[nH]c2[nH+]1,Sc1ncc2[nH+]c[nH]c2n1,Sc1nc2[nH]cnc2c[nH+]1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
4.51000022888184	QSARToolbox	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
3.97000002861023	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(C(F)(F)F)cc21,On1nnc2ccc(C(F)(F)F)cc21	[O-]n1nnc2ccc(C(F)(F)F)cc21	mol13470	On1nnc2ccc(C(F)(F)F)cc21
9.21000003814697	QSARToolbox	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
6.30000019073486	QSARToolbox	0	-1	CCOC(=O)[C@H](Cl)C=O	CCOC(=O)[C-](Cl)C=O	mol34102	CCOC(=O)C(Cl)C=O
9.21000003814697	QSARToolbox	-4	-5	[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,CC(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O	[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],CC(=O)[C-](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C([CH2-])=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@H](C([CH2-])=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O	mol34103	CC(=O)C(C(=O)O)C(=O)C(C(C)=O)C(=O)OC(=O)C(C(C)=O)C(=O)C(C(C)=O)C(=O)O
0.939999997615814	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.1100001335144	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.97000002861023	QSARToolbox	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
9.1899995803833	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.23999977111816	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.21000003814697	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
8.69999980926514	QSARToolbox	1	0	C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@H](N)[C@@H](O)c1ccc(O)cc1,C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1	mol3426	CC(N)C(O)c1ccc(O)cc1
7.78999996185303	QSARToolbox	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
7.90000009536743	QSARToolbox	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
9.10999965667725	QSARToolbox	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
9.0	QSARToolbox	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
7.59999990463257	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
7.53999996185303	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
7.59999990463257	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
7.65000009536743	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
7.69999980926514	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
10.8400001525879	QSARToolbox	1	0	Cc1ccc(NC(=N)NC(N)=[NH2+])cc1,Cc1ccc(NC(=[NH2+])NC(=N)N)cc1	Cc1ccc(NC(=N)NC(=N)N)cc1	mol34104	Cc1ccc(NC(=N)NC(=N)N)cc1
4.53999996185303	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
4.36999988555908	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
4.21999979019165	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
3.16000008583069	QSARToolbox	0	-1	CCOC(=O)/C=C\C(=O)O	CCOC(=O)/C=C\C(=O)[O-]	mol9565	CCOC(=O)/C=C\C(=O)O
2.11999988555908	QSARToolbox	1	0	CSc1nc(C)cc(C)[nH+]1	CSc1nc(C)cc(C)n1	mol7424	CSc1nc(C)cc(C)n1
3.33999991416931	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccccc1	O=C([O-])/C=C/C(=O)c1ccccc1	mol13856	O=C(O)/C=C/C(=O)c1ccccc1
11.5600004196167	QSARToolbox	0	-1	CNC(=S)OC(C)C	C[N-]C(=S)OC(C)C	mol9510	CNC(=S)OC(C)C
9.69999980926514	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol12359	N[C@H]1CCCC[C@@H]1N
3.09999990463257	QSARToolbox	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32000017166138	QSARToolbox	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
10.1300001144409	QSARToolbox	-2	-3	O=S(=O)([O-])c1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc(S(=O)(=O)O)c3)c([O-])ccc2c1	O=S(=O)([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol34109	O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
4.09999990463257	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC
1.70000004768372	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC
9.19999980926514	QSARToolbox	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
10.1000003814697	QSARToolbox	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
5.67999982833862	QSARToolbox	1	0	CCOC(=O)C[C@H]([NH3+])c1ccccc1	CCOC(=O)C[C@H](N)c1ccccc1	mol13271	CCOC(=O)CC(N)c1ccccc1
4.96000003814697	QSARToolbox	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1	mol12417	C[n+]1cccc(O)c1
3.79999995231628	QSARToolbox	1	0	COC(=O)c1ccc2[nH+]cccc2c1	COC(=O)c1ccc2ncccc2c1	mol4448	COC(=O)c1ccc2ncccc2c1
8.27999973297119	QSARToolbox	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
8.23999977111816	QSARToolbox	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
0.97000002861023	QSARToolbox	0	-1	O=P(O)(O)Oc1cccc2ccccc12	O=P([O-])(O)Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
5.84999990463257	QSARToolbox	-1	-2	O=P([O-])(O)Oc1cccc2ccccc12	O=P([O-])([O-])Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
3.5	QSARToolbox	0	-1	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O	O=C(CCl)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,O=C([CH-]Cl)N[C@@H](Cc1ccc(O)cc1)C(=O)O,O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],O=C(CCl)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol34187	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O
6.32000017166138	QSARToolbox	0	-1	O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
10.0	QSARToolbox	0	-1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([S-])CC[C@]4(C)[C@H]3CC[C@]12C	mol34188	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C
3.0	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol34189	O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
8.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(N=Nc2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2cccc[nH+]2)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ccccn2)c([O-])c2ccccc12	mol34190	O=S(=O)(O)c1cc(N=Nc2ccccn2)c(O)c2ccccc12
3.52999997138977	QSARToolbox	1	0	C[C@@H](C[NH3+])C(=O)O	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	mol15987	CC(CN)C(=O)O
1.27999997138977	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc2ccccc2c1	O=P([O-])(O)Oc1ccc2ccccc2c1	mol11339	O=P(O)(O)Oc1ccc2ccccc2c1
4.5	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccn2)cc1,CN(C)c1ccc(N=Nc2cccc[nH+]2)cc1,CN(C)c1ccc(N=[NH+]c2ccccn2)cc1	CN(C)c1ccc(N=Nc2ccccn2)cc1	mol3692	CN(C)c1ccc(N=Nc2ccccn2)cc1
2.0	QSARToolbox	2	1	C[NH+](C)c1ccc(N=[NH+]c2ccccn2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccn2)cc1,CN(C)c1ccc([NH+]=Nc2cccc[nH+]2)cc1,C[NH+](C)c1ccc(N=Nc2cccc[nH+]2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccn2)cc1,CN(C)c1ccc(N=[NH+]c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(N=Nc2ccccn2)cc1,CN(C)c1ccc(N=Nc2cccc[nH+]2)cc1,CN(C)c1ccc(N=[NH+]c2ccccn2)cc1	mol3692	CN(C)c1ccc(N=Nc2ccccn2)cc1
3.27999997138977	QSARToolbox	0	-1	Cn1nn[nH]c1=S	Cn1nn[n-]c1=S	mol25863	Cn1nn[nH]c1=S
7.65000009536743	QSARToolbox	0	-1	Oc1nc2ncnc(O)c2[nH]1,[O-]c1nc2[nH+]cnc(O)c2[nH]1,[O-]c1nc[nH+]c2nc(O)[nH]c12,[O-]c1ncnc2[nH+]c(O)[nH]c12,[O-]c1nc2nc[nH+]c(O)c2[nH]1	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
9.86999988555908	QSARToolbox	-1	-2	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	[O-]c1ncnc2nc(O)[n-]c12,[O-]c1nc2ncnc([O-])c2[nH]1,[O-]c1nc2ncnc(O)c2[n-]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
4.96000003814697	QSARToolbox	0	-1	C[C@@H](O)CCC(=O)O	C[C@@H](O)CCC(=O)[O-]	mol22218	CC(O)CCC(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)(C)OC(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol34191	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
4.69000005722046	QSARToolbox	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
0.479999989271164	QSARToolbox	1	0	Cc1nc2ccccc2[nH+]c1O,Cc1[nH+]c2ccccc2nc1O	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	mol1436	Cc1nc2ccccc2nc1O
3.00999999046326	QSARToolbox	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	mol34192	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
4.26999998092651	QSARToolbox	0	-1	COc1ccccc1/C=C\C(=O)O	COc1ccccc1/C=C\C(=O)[O-]	mol13849	COc1ccccc1/C=C\C(=O)O
4.11999988555908	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc(F)c1	O=C([O-])/C=C/c1cccc(F)c1	mol23298	O=C(O)/C=C/c1cccc(F)c1
3.65000009536743	QSARToolbox	1	0	Cc1cc(C)[nH+]c(S)n1	Cc1cc(C)nc(S)n1	mol4203	Cc1cc(C)nc(S)n1
2.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol34193	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
11.6099996566772	QSARToolbox	-1	-2	Oc1cccnc1[S-],[O-]c1cccnc1S	[O-]c1cccnc1[S-]	mol34194	Oc1cccnc1S
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1S,Oc1cccnc1S	Oc1cccnc1[S-],[O-]c1cccnc1S	mol34194	Oc1cccnc1S
9.1899995803833	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2cc([O-])ccc12,O=S(=O)([O-])c1cccc2cc(O)ccc12	O=S(=O)([O-])c1cccc2cc([O-])ccc12	mol33090	O=S(=O)(O)c1cccc2cc(O)ccc12
6.23999977111816	QSARToolbox	-1	-2	O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	mol34195	O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
0.949999988079071	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)O)O[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H](C(=O)[O-])[C@H](C(=O)O)O[C@@H]1C(=O)O,O=C(O)[C-]1O[C@@H](C(=O)O)[C@H](C(=O)O)[C@H]1C(=O)O,O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)O)O[C@@H]1C(=O)[O-]	mol34196	O=C(O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
4.21999979019165	QSARToolbox	0	-1	CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	CC(C)=CCC1=C(O)[C@]([O-])(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O,CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-],CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O,CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)[CH-]C(C)C)=C1O	mol34197	CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
2.94000005722046	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol34198	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O
9.30000019073486	QSARToolbox	1	0	CC[C@H]1SC2=[NH+]CCN2[C@]1(O)c1ccc(Cl)cc1	CC[C@H]1SC2=[NH+]CCN2[C@]1([O-])c1ccc(Cl)cc1,CC[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	mol34199	CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1
1.82000005245209	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=O)O	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]	mol31895	CCCCCCCCCCCC[N+](C)(C)CC(=O)O
9.02000045776367	QSARToolbox	1	0	COc1ccc([C@@H](O)C[NH3+])cc1	COc1ccc([C@@H](O)CN)cc1	mol12663	COc1ccc(C(O)CN)cc1
2.09999990463257	QSARToolbox	0	-1	O=C([O-])CC[C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O,O=C(O)CC[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CCC(=O)O)C(=O)O	O=C(O)CC[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CC[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CCC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O	mol34200	O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
-6.11999988555908	QSARToolbox	2	1	[NH3+]c1cccc(O)[nH+]1	Nc1cccc(O)[nH+]1,[NH3+]c1cccc(O)n1	mol6368	Nc1cccc(O)n1
2.3199999332428	QSARToolbox	1	0	Nc1cccc(O)[nH+]1,[NH3+]c1cccc(O)n1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	mol6368	Nc1cccc(O)n1
11.3800001144409	QSARToolbox	0	-1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	Nc1cccc([O-])n1	mol6368	Nc1cccc(O)n1
7.34000015258789	QSARToolbox	2	1	C[NH2+]C1CC[NH+](C)CC1	C[NH2+]C1CCN(C)CC1,CNC1CC[NH+](C)CC1	mol34201	CNC1CCN(C)CC1
7.03000020980835	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21	mol34202	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21
10.1499996185303	QSARToolbox	1	0	ClC[C@H]1C[NH+]2CCC1CC2	ClC[C@H]1CN2CCC1CC2	mol13186	ClCC1CN2CCC1CC2
5.19999980926514	QSARToolbox	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
3.90000009536743	QSARToolbox	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
6.13000011444092	QSARToolbox	-1	-2	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
1.11000001430511	QSARToolbox	0	-1	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
6.51000022888184	QSARToolbox	-1	-2	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
6.55999994277954	QSARToolbox	-1	-2	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
6.42000007629395	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.5	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.42999982833862	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.30000019073486	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.3600001335144	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.59999990463257	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.40000009536743	QSARToolbox	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.80000019073486	QSARToolbox	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.59999990463257	QSARToolbox	-3	-4	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
3.55999994277954	QSARToolbox	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
6.05999994277954	QSARToolbox	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
4.30999994277954	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
6.03999996185303	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
8.35000038146973	QSARToolbox	0	-1	Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([S-])c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	[NH-]c1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3O)c2n1	mol34207	Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
8.32999992370606	QSARToolbox	0	-1	Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([S-])c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	[NH-]c1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([S-])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3O)c2n1	mol34207	Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
4.44000005722046	QSARToolbox	0	-1	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
6.19000005722046	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
2.51999998092651	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.39000010490417	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93000030517578	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92000007629395	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.97999954223633	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.72000026702881	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.77000045776367	QSARToolbox	1	0	Clc1ccc(C/C(=C\C[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1	mol34208	Clc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1
8.78999996185303	QSARToolbox	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
3.58999991416931	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
8.94999980926514	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
7.23000001907349	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.90000009536743	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.47000026702881	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
3.90000009536743	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O	O=C1O[C-]([C@@H](O)CO)C(=O)C1=O,O=C1O[C@H]([C@@H]([O-])CO)C(=O)C1=O,O=C1O[C@H]([C@@H](O)C[O-])C(=O)C1=O	mol34210	O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O
7.15999984741211	QSARToolbox	-2	-3	CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)[O-])c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C	CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)[O-])=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)[O-])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C	mol34211	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C
4.19999980926514	QSARToolbox	2	1	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(O)=[OH+])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(O)=[OH+])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C	mol34211	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C
13.710000038147	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O	mol34212	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
11.6800003051758	QSARToolbox	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
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6.15000009536743	QSARToolbox	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
12.5200004577637	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22000026702881	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.17000007629395	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.19999980926514	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.40000009536743	QSARToolbox	-1	-2	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.5	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11158	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.39999961853027	QSARToolbox	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11158	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
4.09999990463257	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.3000001907349	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.07999992370606	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.15999984741211	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
8.46000003814697	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
10.5100002288818	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.69999980926514	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.5900001525879	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.39000034332275	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
2.10999989509583	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6800003051758	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6999998092651	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.38000011444092	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.71000003814697	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.69999980926514	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.22000026702881	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.59000015258789	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.39999961853027	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCCC1	mol3577	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1
12.3100004196167	QSARToolbox	-1	-2	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.44999980926514	QSARToolbox	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
3.22000002861023	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.92999982833862	QSARToolbox	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.19000005722046	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9592	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
3.95000004768372	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
5.80999994277954	QSARToolbox	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
8.77000045776367	QSARToolbox	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
3.03999996185303	QSARToolbox	2	1	CC[NH+](CCO)c1ccc([NH3+])cc1	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
7.75	QSARToolbox	1	0	C[C@@H](C#N)C[NH3+]	C[C@@H](C#N)CN	mol5864	CC(C#N)CN
2.91000008583069	QSARToolbox	0	-1	O=C(O)CS[C@H](CC(=O)O)C(=O)O	O=C([O-])CS[C@H](CC(=O)O)C(=O)O,O=C(O)CS[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](SCC(=O)O)C(=O)O	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
3.91000008583069	QSARToolbox	-1	-2	O=C([O-])CS[C@H](CC(=O)O)C(=O)O,O=C(O)CS[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](SCC(=O)O)C(=O)O	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](SCC(=O)O)C(=O)[O-],O=C([O-])CS[C@H](CC(=O)O)C(=O)[O-]	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
5.03000020980835	QSARToolbox	-2	-3	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](SCC(=O)O)C(=O)[O-],O=C([O-])CS[C@H](CC(=O)O)C(=O)[O-]	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)[O-]	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
3.76999998092651	QSARToolbox	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
3.75	QSARToolbox	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
1.5	QSARToolbox	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
9.89999961853027	QSARToolbox	0	-1	Cc1cc(C)nc(O)n1	Cc1cc(C)nc([O-])n1	mol1614	Cc1cc(C)nc(O)n1
3.45000004768372	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.53999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.55999994277954	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
2.78999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.89000010490417	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
9.3100004196167	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.10999989509583	QSARToolbox	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.20000004768372	QSARToolbox	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22000026702881	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
1.60000002384186	QSARToolbox	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.69999980926514	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.15999984741211	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
10.0600004196167	QSARToolbox	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
5.6399998664856	QSARToolbox	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
13.0	QSARToolbox	-1	-2	[O-]c1ccc(O)nn1	[O-]c1ccc([O-])nn1	mol2453	Oc1ccc(O)nn1
5.76000022888184	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.65000009536743	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
2.20000004768372	QSARToolbox	1	0	Oc1ccc(O)[nH+]n1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	mol2453	Oc1ccc(O)nn1
5.17000007629395	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
9.85999965667725	QSARToolbox	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
6.94000005722046	QSARToolbox	2	1	C[C@@H](O)C[NH2+]CC[NH3+]	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	mol3103	CC(O)CNCCN
4.69999980926514	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)[O-],CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)O	CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-]	mol34228	CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O
5.86999988555908	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
6.78999996185303	QSARToolbox	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.80000019073486	QSARToolbox	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
1.29999995231628	QSARToolbox	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.21999979019165	QSARToolbox	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.02000045776367	QSARToolbox	-2	-3	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
0.449999988079071	QSARToolbox	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.34999990463257	QSARToolbox	-2	-3	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	C=C(OP(=O)([O-])[O-])C(=O)[O-]	mol9041	C=C(OP(=O)(O)O)C(=O)O
3.40000009536743	QSARToolbox	-1	-2	C=C(OP(=O)([O-])O)C(=O)O,C=C(OP(=O)(O)O)C(=O)[O-]	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	mol9041	C=C(OP(=O)(O)O)C(=O)O
13.1199998855591	QSARToolbox	-1	-2	[O-][C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccccc2CO)O[C@H](CO)[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccccc2CO)O[C@@H]1CO,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,[O-][C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@@H](Oc2ccccc2CO)[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@H](Oc2ccccc2CO)O[C@H](CO)[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],[O-]Cc1ccccc1O[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34229	OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
5.67000007629395	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.73000001907349	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
6.0	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.46000003814697	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
4.92000007629395	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.90000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.14000010490417	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.27999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
10.5299997329712	QSARToolbox	1	0	C1C[NH+]2CCC1C2	C1CN2CCC1C2	mol34230	C1CN2CCC1C2
6.44999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
2.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
4.17000007629395	QSARToolbox	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
9.76000022888184	QSARToolbox	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.06999969482422	QSARToolbox	-1	-2	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.61999988555908	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
3.3199999332428	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
10.6300001144409	QSARToolbox	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.28999996185303	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
1.6599999666214	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
12.2700004577637	QSARToolbox	-1	-2	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
7.38000011444092	QSARToolbox	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])[NH+]=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)[NH+]=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
8.61999988555908	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
2.0	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@H](N)C(O)=[OH+],Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H]([NH3+])C(O)=[OH+]	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
6.48000001907349	QSARToolbox	1	0	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](N)C(=O)[O-],Cn1cncc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)[O-]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
1.69000005722046	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@H](N)C(O)=[OH+],Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H]([NH3+])C(O)=[OH+]	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
8.85000038146973	QSARToolbox	0	-1	Cn1c[nH+]cc1C[C@H](N)C(=O)[O-],Cn1cncc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@H](N)C(=O)[O-]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C1NC(=O)C(O)C(=O)N1	O=c1[nH]c(=O)[c-](O)c(=O)[nH]1,O=C1[N-]C(=O)C(O)C(=O)N1,O=C1NC(=O)C([O-])C(=O)N1	mol34232	O=C1NC(=O)C(O)C(=O)N1
4.21000003814697	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(F)cc1	O=C([O-])/C=C/c1ccc(F)cc1	mol23299	O=C(O)/C=C/c1ccc(F)cc1
7.25	QSARToolbox	0	-1	C=CCC1([C@H]2C=CCCC2)C(=O)NC(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
12.1599998474121	QSARToolbox	-1	-2	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
7.17999982833862	QSARToolbox	0	-1	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(=O)c([O-])cc1[C@@H](NC(C)=O)CC2	mol34233	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
5.71999979019165	QSARToolbox	1	0	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=[OH+])cc21,C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	mol34234	CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
4.8899998664856	QSARToolbox	1	0	COc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=[OH+])C2)OCO3	COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	mol34235	COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
4.28000020980835	QSARToolbox	0	-1	O=C/C(Br)=C(/Br)C(=O)O	O=C/C(Br)=C(/Br)C(=O)[O-]	mol34236	O=C/C(Br)=C(/Br)C(=O)O
9.14000034332275	QSARToolbox	1	0	NC[C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)CO,[NH3+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,NC[C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,NC[C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO,NC[C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+]	NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol34237	NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
8.44999980926514	QSARToolbox	0	-1	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[n-]cc(c34)C[C@H]21,CN1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol34238	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
7.17000007629395	QSARToolbox	1	0	CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5197	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
4.59000015258789	QSARToolbox	-1	-2	O=P([O-])([O-])C[NH+](Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)C[NH+](Cc1ccccc1)CP(=O)([O-])O,O=P(O)(O)[CH-]N(Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)CN(Cc1ccccc1)CP(=O)(O)O	O=P(O)(O)[CH-]N(Cc1ccccc1)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1ccccc1,O=P([O-])([O-])C[NH+](Cc1ccccc1)CP(=O)([O-])O,O=P([O-])(O)CN(Cc1ccccc1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)[CH-]N(Cc1ccccc1)CP(=O)(O)O	mol34239	O=P(O)(O)CN(Cc1ccccc1)CP(=O)(O)O
4.38000011444092	QSARToolbox	0	-1	COc1cccc(/C=C/C(=O)O)c1	COc1cccc(/C=C/C(=O)[O-])c1	mol1302	COc1cccc(/C=C/C(=O)O)c1
9.27000045776367	QSARToolbox	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
2.96000003814697	QSARToolbox	0	-1	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12	mol18092	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
1.0	QSARToolbox	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	mol3336	Nc1cc(N)c(O)c(N)c1
3.09999990463257	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	mol3336	Nc1cc(N)c(O)c(N)c1
6.0	QSARToolbox	1	0	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	Nc1cc(N)c([O-])c([NH3+])c1,Nc1cc(N)c(O)c(N)c1,Nc1cc([NH3+])cc(N)c1[O-]	mol3336	Nc1cc(N)c(O)c(N)c1
8.60999965667725	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(O)c2cc([O-])ccc2c1,O=S(=O)(O)c1cc([O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(O)c2cc(O)ccc2c1	O=S(=O)(O)c1cc([O-])c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc([O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(O)c2cc([O-])ccc2c1	mol34240	O=S(=O)(O)c1cc(O)c2cc(O)ccc2c1
3.20000004768372	QSARToolbox	1	0	Nc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1,Nc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1,[NH3+]c1ccc(/C=N/NC(=O)c2ccncc2)cc1	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1	mol14916	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1
4.07999992370606	QSARToolbox	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
3.49000000953674	QSARToolbox	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
8.44999980926514	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.85000038146973	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.75	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
9.75	QSARToolbox	0	-1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	C[C@@H](N)[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c([O-])c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.56999969482422	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.35000038146973	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.8100004196167	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
5.03999996185303	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol12911	C[C@@H]1CCCC[C@@H]1C(=O)O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
2.20000004768372	QSARToolbox	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
7.82000017166138	QSARToolbox	0	-1	OCCOC(=[OH+])C[S-],O=C(C[S-])OCC[OH2+],O=C(CS)OCCO	O=C(CS)OCC[O-],O=C(C[S-])OCCO	mol34242	O=C(CS)OCCO
4.42999982833862	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.6399998664856	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
12.6800003051758	QSARToolbox	0	-1	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol34244	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
9.0	QSARToolbox	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
9.14999961853027	QSARToolbox	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.84999990463257	QSARToolbox	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
5.82999992370606	QSARToolbox	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.17000007629395	QSARToolbox	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
8.13000011444092	QSARToolbox	1	0	[NH3+][C@@H]1Cc2ccccc2[C@@H]1O	N[C@@H]1Cc2ccccc2[C@@H]1O	mol3516	NC1Cc2ccccc2C1O
7.0	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])Cc1ccccc1	COC(=O)[C@H](N)Cc1ccccc1	mol5443	COC(=O)C(N)Cc1ccccc1
7.3899998664856	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])Cc1ccccc1	COC(=O)[C@H](N)Cc1ccccc1	mol5443	COC(=O)C(N)Cc1ccccc1
4.73999977111816	QSARToolbox	0	-1	C[C@H]1CCCC[C@@H]1C(=O)O	C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol12912	C[C@H]1CCCC[C@@H]1C(=O)O
3.29999995231628	QSARToolbox	1	0	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]1O,[NH3+]c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[OH2+],Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]1O,Nc1ccccc1O[C@@H]1O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]1O	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[NH3+]c1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol34245	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
8.15999984741211	QSARToolbox	1	0	CCNc1nc(NCC)nc([NH2+]CC)n1,CCNc1nc(NCC)[nH+]c(NCC)n1	CCNc1nc(NCC)nc(NCC)n1	mol4279	CCNc1nc(NCC)nc(NCC)n1
7.65000009536743	QSARToolbox	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.76000022888184	QSARToolbox	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.75	QSARToolbox	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
2.70000004768372	QSARToolbox	1	0	Oc1cc[nH+]c(Cl)c1	Oc1ccnc(Cl)c1,[O-]c1cc[nH+]c(Cl)c1	mol6400	Oc1ccnc(Cl)c1
6.84000015258789	QSARToolbox	0	-1	Oc1ccnc(Cl)c1,[O-]c1cc[nH+]c(Cl)c1	[O-]c1ccnc(Cl)c1	mol6400	Oc1ccnc(Cl)c1
7.53999996185303	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.48999977111816	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.82999992370606	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34247	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
3.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34247	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
7.96000003814697	QSARToolbox	1	0	C=C(C)C(=O)O[C@H](C)C[NH+](C)C	C=C(C)C(=O)O[C@H](C)CN(C)C	mol12886	C=C(C)C(=O)OC(C)CN(C)C
8.64999961853027	QSARToolbox	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
4.80000019073486	QSARToolbox	1	0	C[C@@H](O)c1cccc[nH+]1	C[C@@H](O)c1ccccn1	mol6495	CC(O)c1ccccn1
14.0	QSARToolbox	0	-1	C[C@@H](O)c1ccccn1	C[C@@H]([O-])c1ccccn1,C[C-](O)c1ccccn1	mol6495	CC(O)c1ccccn1
5.92999982833862	QSARToolbox	2	1	C[C@H](C[NH3+])[NH+](C)C	C[C@H](CN)[NH+](C)C,C[C@H](C[NH3+])N(C)C	mol34248	CC(CN)N(C)C
8.60000038146973	QSARToolbox	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
4.71000003814697	QSARToolbox	0	-1	CCC[C@@H](CC)C(=O)O	CCC[C@@H](CC)C(=O)[O-]	mol21773	CCCC(CC)C(=O)O
4.19999980926514	QSARToolbox	1	0	Brc1cc2ccc[nH+]c2c2ncccc12,Brc1cc2cccnc2c2[nH+]cccc12	Brc1cc2cccnc2c2ncccc12	mol8404	Brc1cc2cccnc2c2ncccc12
9.55000019073486	QSARToolbox	1	0	C[NH2+]C[C@@H](O)CO	CNC[C@@H](O)CO	mol15981	CNCC(O)CO
8.8100004196167	QSARToolbox	1	0	CC[NH2+]C[C@H](C)O,CCNC[C@H](C)[OH2+]	CCNC[C@H](C)O	mol34250	CCNCC(C)O
8.56999969482422	QSARToolbox	1	0	CC[NH2+]C[C@H](C)O,CCNC[C@H](C)[OH2+]	CCNC[C@H](C)O	mol34250	CCNCC(C)O
6.75	QSARToolbox	2	1	OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO	OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO	mol24414	OCC(CO)(CO)NCCCNC(CO)(CO)CO
6.84000015258789	QSARToolbox	0	-1	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2o1	mol15356	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1
5.5	QSARToolbox	3	2	CC[NH+](CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12	CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12	mol34251	CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
3.83999991416931	QSARToolbox	1	0	COC(=O)[C@@H]1CSC[NH2+]1,COC(=[OH+])[C@@H]1CSCN1	COC(=O)[C@@H]1CSCN1	mol34252	COC(=O)[C@@H]1CSCN1
1.21000003814697	QSARToolbox	0	-1	CC[C@H](C)OP(=O)(O)O[C@@H](C)CC	CC[C@H](C)OP(=O)([O-])O[C@@H](C)CC	mol34254	CCC(C)OP(=O)(O)OC(C)CC
4.30000019073486	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1Cl,N[NH2+]c1ccc(Cl)cc1Cl	NNc1ccc(Cl)cc1Cl	mol8838	NNc1ccc(Cl)cc1Cl
9.72000026702881	QSARToolbox	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
4.46000003814697	QSARToolbox	0	-1	O=C(O)CCSCc1ccccc1	O=C([O-])CCSCc1ccccc1	mol1309	O=C(O)CCSCc1ccccc1
3.48000001907349	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.49000000953674	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
6.3899998664856	QSARToolbox	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.40000009536743	QSARToolbox	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
9.82999992370606	QSARToolbox	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
4.80999994277954	QSARToolbox	1	0	COCC[NH+](C)c1ccccc1	COCCN(C)c1ccccc1	mol12676	COCCN(C)c1ccccc1
4.32000017166138	QSARToolbox	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol3385	Cc1ccc([N+](C)(C)[O-])cc1
9.36999988555908	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.70000004768372	QSARToolbox	1	0	Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.27000045776367	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.36999988555908	QSARToolbox	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
1.60000002384186	QSARToolbox	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
8.75	QSARToolbox	0	-1	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	CCOC(=O)CC[C@H](N)C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
9.1899995803833	QSARToolbox	0	-1	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	CCOC(=O)CC[C@H](N)C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
2.15000009536743	QSARToolbox	1	0	CCOC(=O)CC[C@H]([NH3+])C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
8.75	QSARToolbox	0	-1	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	CSC[C@H](N)C(=O)[O-]	mol5341	CSC[C@H](N)C(=O)O
2.54999995231628	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol5341	CSC[C@H](N)C(=O)O
4.80000019073486	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
5.80000019073486	QSARToolbox	0	-1	CC1(C)C(O)=CC(=O)C=C1O	CC1(C)C([O-])=CC(=O)C=C1O	mol34257	CC1(C)C(O)=CC(=O)C=C1O
4.51000022888184	QSARToolbox	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.40000009536743	QSARToolbox	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
5.48999977111816	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H]([NH3+])CC2,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=[OH+])cc1[C@@H](N)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2,COc1cc2c(c(OC)c1OC)-c1ccc([O-])c(=O)cc1[C@@H]([NH3+])CC2	mol34258	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2
3.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C(O)[C-](O)CO,O=C(O)[C@H]([O-])CO,O=C([O-])[C@H](O)CO,O=C(O)[C@H](O)C[O-]	mol31767	O=C(O)[C@H](O)CO
2.39000010490417	QSARToolbox	0	-1	C[C@@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O	C[C@@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol34259	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
1.82000005245209	QSARToolbox	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
12.0	QSARToolbox	0	-1	N=C(NCc1ccccc1)N[N+](=O)[O-]	[N-]=C(NCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCc1ccccc1,N=C([N-]Cc1ccccc1)N[N+](=O)[O-]	mol28056	N=C(NCc1ccccc1)N[N+](=O)[O-]
3.70000004768372	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
1.29999995231628	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
5.53999996185303	QSARToolbox	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
3.46000003814697	QSARToolbox	0	-1	COc1cccc(C)c1C(=O)O	COc1cccc(C)c1C(=O)[O-]	mol10878	COc1cccc(C)c1C(=O)O
3.11999988555908	QSARToolbox	0	-1	Cc1ccc(Cl)c(C(=O)O)c1	Cc1ccc(Cl)c(C(=O)[O-])c1	mol10526	Cc1ccc(Cl)c(C(=O)O)c1
9.23999977111816	QSARToolbox	1	0	NCC(CO)(CO)C[OH2+],[NH3+]CC(CO)(CO)CO	NCC(CO)(CO)CO	mol34261	NCC(CO)(CO)CO
4.36999988555908	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1OC	COc1cccc(C=CC(=O)[O-])c1OC	mol33081	COc1cccc(C=CC(=O)O)c1OC
0.660000026226044	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
4.07000017166138	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
4.69999980926514	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
10.1999998092651	QSARToolbox	-1	-2	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	mol34262	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
8.10000038146973	QSARToolbox	2	1	[NH3+]C1CC[NH2+]CC1	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	mol16016	NC1CCNCC1
2.90000009536743	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1Br	Cc1cccc(C(=O)[O-])c1Br	mol10533	Cc1cccc(C(=O)O)c1Br
1.47000002861023	QSARToolbox	0	-1	N#Cc1nn[nH]c1C#N	N#Cc1nn[n-]c1C#N	mol13670	N#Cc1nn[nH]c1C#N
3.61999988555908	QSARToolbox	0	-1	Cc1ccc(I)cc1C(=O)O	Cc1ccc(I)cc1C(=O)[O-]	mol10549	Cc1ccc(I)cc1C(=O)O
8.6899995803833	QSARToolbox	-1	-2	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
9.60000038146973	QSARToolbox	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
9.64999961853027	QSARToolbox	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
10.960000038147	QSARToolbox	0	-1	CCCCCCCCC(=O)NO	CCCCCCCCC(=O)N[O-],CCCCCCCCC(=O)[N-]O	mol34263	CCCCCCCCC(=O)NO
7.80000019073486	QSARToolbox	1	0	CCO[P@](C)(=O)SCC[NH+](C)C	CCO[P@](C)(=O)SCCN(C)C	mol5843	CCOP(C)(=O)SCCN(C)C
11.6999998092651	QSARToolbox	0	-1	O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1	O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2[N-]1	mol34264	O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1
3.07999992370605	QSARToolbox	1	0	CC(C)(C)CNC(=S)Nc1ccc[nH+]c1,CC(C)(C)CNC(=[SH+])Nc1cccnc1	CC(C)(C)CNC(=S)Nc1cccnc1	mol34265	CC(C)(C)CNC(=S)Nc1cccnc1
10.5600004196167	QSARToolbox	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
3.5	QSARToolbox	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
4.0	QSARToolbox	1	0	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	c1cnc2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
1.0	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1[nH+]cccc12	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
8.92000007629395	QSARToolbox	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
6.03999996185303	QSARToolbox	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
6.0	QSARToolbox	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
8.85999965667725	QSARToolbox	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
0.180000007152557	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
8.77000045776367	QSARToolbox	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
2.99000000953674	QSARToolbox	2	1	C[NH+]=C(N)NC(N)=[NH2+]	C[NH+]=C(N)NC(=N)N,CN=C(N)NC(N)=[NH2+]	mol33220	CN=C(N)NC(=N)N
3.79999995231628	QSARToolbox	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
2.78999996185303	QSARToolbox	1	0	COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)ccc1[O-]	COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1[O-]	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
7.69000005722046	QSARToolbox	0	-1	COc1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-],COc1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O	COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol34373	COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
7.76000022888184	QSARToolbox	0	-1	COc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)ccc1[O-],COc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)ccc1[O-],COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O,COc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)ccc1[O-]	COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1[O-],COc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)ccc1O	mol34374	COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
7.94000005722046	QSARToolbox	0	-1	COc1cc(/[NH+]=N/c2ccccc2)ccc1[O-],COc1cc(/N=N/c2ccccc2)ccc1O,COc1cc(/N=[NH+]/c2ccccc2)ccc1[O-]	COc1cc(/N=N/c2ccccc2)ccc1[O-]	mol34375	COc1cc(/N=N/c2ccccc2)ccc1O
9.31999969482422	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)[NH+]=CNC2	COc1cc2c(c(OC)c1OC)N=CNC2	mol34376	COc1cc2c(c(OC)c1OC)N=CNC2
9.69999980926514	QSARToolbox	0	-1	COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])C[C@H]1c3cc(O)c(OC)cc3C[C@@H]2[NH+]1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)[NH+]1C	COc1cc2c(cc1[O-])C[C@H]1c3cc(O)c(OC)cc3C[C@@H]2N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc([O-])c(OC)cc3[C@H](C2)[NH+]1C	mol34377	COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C
9.80000019073486	QSARToolbox	0	-1	COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)[NH+]1C	COc1cc2c(cc1[O-])[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C	mol34378	COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C
5.92999982833862	QSARToolbox	1	0	COc1cc2c(NN)[nH+]cnc2c(OC)c1OC,COc1cc2c([NH2+]N)ncnc2c(OC)c1OC,COc1cc2c(N[NH3+])ncnc2c(OC)c1OC,COc1cc2c(NN)nc[nH+]c2c(OC)c1OC	COc1cc2c(NN)ncnc2c(OC)c1OC	mol34379	COc1cc2c(NN)ncnc2c(OC)c1OC
6.07999992370606	QSARToolbox	1	0	COc1cc2c(NNCCO)nc[nH+]c2c(OC)c1OC,COc1cc2c(N[NH2+]CCO)ncnc2c(OC)c1OC,COc1cc2c([NH2+]NCCO)ncnc2c(OC)c1OC,COc1cc2c(NNCCO)[nH+]cnc2c(OC)c1OC,COc1cc2c(NNCC[OH2+])ncnc2c(OC)c1OC	COc1cc2c(NNCCO)ncnc2c(OC)c1OC	mol34380	COc1cc2c(NNCCO)ncnc2c(OC)c1OC
2.91000008583069	QSARToolbox	1	0	COc1cc2c(O)cc(C)[nH+]c2c2c(C)c(C)oc12	COc1cc2c([O-])cc(C)[nH+]c2c2c(C)c(C)oc12,COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12	mol15555	COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12
3.33999991416931	QSARToolbox	1	0	COc1cc2c(OC)[nH+]cnc2c(OC)c1OC,COc1cc2c(OC)nc[nH+]c2c(OC)c1OC	COc1cc2c(OC)ncnc2c(OC)c1OC	mol14920	COc1cc2c(OC)ncnc2c(OC)c1OC
3.29999995231628	QSARToolbox	2	1	COc1cc2c(OCCNN)[nH+]c[nH+]c2c(OC)c1OC,COc1cc2c(OCC[NH2+][NH3+])ncnc2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)nc[nH+]c2c(OC)c1OC,COc1cc2c(OCCN[NH3+])nc[nH+]c2c(OC)c1OC,COc1cc2c(OCCN[NH3+])[nH+]cnc2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)[nH+]cnc2c(OC)c1OC	COc1cc2c(OCCNN)[nH+]cnc2c(OC)c1OC,COc1cc2c(OCCN[NH3+])ncnc2c(OC)c1OC,COc1cc2c(OCCNN)nc[nH+]c2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)ncnc2c(OC)c1OC	mol34381	COc1cc2c(OCCNN)ncnc2c(OC)c1OC
4.15000009536743	QSARToolbox	0	-1	COc1cc[n+]([O-])c(C(=O)O)c1,COc1cc[n+](O)c(C(=O)[O-])c1	COc1cc[n+]([O-])c(C(=O)[O-])c1	mol10167	COc1cc[n+]([O-])c(C(=O)O)c1
9.10000038146973	QSARToolbox	0	-1	COc1ccc(C(=O)Oc2ccccc2)c(O)c1	COc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol30786	COc1ccc(C(=O)Oc2ccccc2)c(O)c1
4.53999996185303	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
4.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(CO)c1	COc1ccc(C(=O)O)c(C[O-])c1,COc1ccc(C(=O)[O-])c(CO)c1	mol34382	COc1ccc(C(=O)O)c(CO)c1
4.82999992370606	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O[C@H](C)c2ccc(C)cc2)c1	COc1ccc(C(=O)[O-])c(O[C@H](C)c2ccc(C)cc2)c1	mol34383	COc1ccc(C(=O)O)c(OC(C)c2ccc(C)cc2)c1
4.53000020980835	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O[C@@H](C)c2ccccc2)c1	COc1ccc(C(=O)[O-])c(O[C@@H](C)c2ccccc2)c1	mol34384	COc1ccc(C(=O)O)c(OC(C)c2ccccc2)c1
11.0	QSARToolbox	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)Nc2ccccc2)c1,COc1ccc(C(=O)O)c(C(=O)[N-]c2ccccc2)c1	COc1ccc(C(=O)[O-])c(C(=O)[N-]c2ccccc2)c1	mol34385	COc1ccc(C(=O)O)c(C(=O)Nc2ccccc2)c1
3.83999991416931	QSARToolbox	0	-1	COc1ccc(C)c(C(=O)O)c1	COc1ccc(C)c(C(=O)[O-])c1	mol10881	COc1ccc(C)c(C(=O)O)c1
6.19999980926514	QSARToolbox	1	0	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c(O)c2)c1	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1,COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)c1	mol32153	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1
3.09999990463257	QSARToolbox	0	-1	COc1ccc(CC(=O)C(=O)O)cc1OC	COc1ccc([CH-]C(=O)C(=O)O)cc1OC,COc1ccc(CC(=O)C(=O)[O-])cc1OC	mol34386	COc1ccc(CC(=O)C(=O)O)cc1OC
2.11999988555908	QSARToolbox	1	0	COc1ccc(C[C@@H](N)C(O)=[OH+])c(F)c1,COc1ccc(C[C@@H]([NH3+])C(=O)O)c(F)c1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(F)c1,COc1ccc(C[C@@H](N)C(=O)O)c(F)c1	mol34387	COc1ccc(CC(N)C(=O)O)c(F)c1
4.30000019073486	QSARToolbox	0	-1	COc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1	COc1ccc(CCC[c-]2c(=O)n(C)c(=O)n(C)c2=O)cc1	mol34388	COc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1
8.77000045776367	QSARToolbox	1	0	COc1ccc(C[NH3+])c([N+](=O)[O-])c1	COc1ccc(CN)c([N+](=O)[O-])c1	mol13900	COc1ccc(CN)c([N+](=O)[O-])c1
8.17000007629395	QSARToolbox	1	0	COc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol14953	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
3.07999992370605	QSARToolbox	3	2	COc1ccc(C[NH2+]CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC,COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(CNCC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC	COc1ccc(CNCC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2ccccn2)cc1OC,COc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(CNCCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC	mol34389	COc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1OC
4.13000011444092	QSARToolbox	1	0	COc1ccc(Cl)c2ccc[nH+]c12	COc1ccc(Cl)c2cccnc12	mol13813	COc1ccc(Cl)c2cccnc12
4.07999992370606	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.80000019073486	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.90000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
10.6999998092651	QSARToolbox	0	-1	COc1ccc(NC(=N)N[N+](=O)[O-])cc1	COc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,COc1ccc([N-]C(=N)N[N+](=O)[O-])cc1,COc1ccc(NC(=N)[N-][N+](=O)[O-])cc1	mol28076	COc1ccc(NC(=N)N[N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	1	0	COc1ccc(/[NH+]=C(\N)c2ccccc2)cc1	COc1ccc(/N=C(\N)c2ccccc2)cc1	mol28091	COc1ccc(/N=C(\N)c2ccccc2)cc1
10.0900001525879	QSARToolbox	-1	-2	COc1ccc(NC(=O)C(=NO)C(C)=N[O-])cc1,COc1ccc([N-]C(=O)C(=NO)C(C)=NO)cc1,COc1ccc(NC(=O)C(=N[O-])C(C)=NO)cc1	COc1ccc([N-]C(=O)C(=NO)C(C)=N[O-])cc1,COc1ccc([N-]C(=O)C(=N[O-])C(C)=NO)cc1,COc1ccc(NC(=O)C(=N[O-])C(C)=N[O-])cc1	mol34390	COc1ccc(NC(=O)C(=NO)C(C)=NO)cc1
8.53999996185303	QSARToolbox	1	0	COc1ccc(NC(=O)C[NH3+])cc1,COc1ccc(NC(=[OH+])CN)cc1	COc1ccc(NC(=O)CN)cc1	mol34391	COc1ccc(NC(=O)CN)cc1
4.07999992370606	QSARToolbox	0	-1	COc1ccc(NC(=O)/C=C\C(=O)O)cc1	COc1ccc([N-]C(=O)/C=C\C(=O)O)cc1,COc1ccc(NC(=O)/C=C\C(=O)[O-])cc1	mol34392	COc1ccc(NC(=O)/C=C\C(=O)O)cc1
4.03000020980835	QSARToolbox	0	-1	COc1ccc(NC(=O)/C=C\C(=O)O)cc1	COc1ccc([N-]C(=O)/C=C\C(=O)O)cc1,COc1ccc(NC(=O)/C=C\C(=O)[O-])cc1	mol34392	COc1ccc(NC(=O)/C=C\C(=O)O)cc1
8.82999992370606	QSARToolbox	0	-1	COc1ccc(NC(=S)CC(C)=O)cc1,[CH2-]C(=O)CC(=[SH+])Nc1ccc(OC)cc1	COc1ccc([N-]C(=S)CC(C)=O)cc1,[CH2-]C(=O)CC(=S)Nc1ccc(OC)cc1,COc1ccc(NC(=S)[CH-]C(C)=O)cc1	mol34393	COc1ccc(NC(=S)CC(C)=O)cc1
10.210000038147	QSARToolbox	0	-1	COc1ccc([NH2+]C([O-])=CC(C)=O)cc1,COc1ccc(NC(O)=CC(C)=O)cc1	[CH2-]C(=O)C=C(O)Nc1ccc(OC)cc1,COc1ccc(NC([O-])=CC(C)=O)cc1,COc1ccc([N-]C(O)=CC(C)=O)cc1	mol34394	COc1ccc(NC(O)=CC(C)=O)cc1
7.69999980926514	QSARToolbox	0	-1	COc1ccc(NC([S-])=CC(C)=[OH+])cc1,COc1ccc(NC(S)=CC(C)=O)cc1,COc1ccc([NH2+]C([S-])=CC(C)=O)cc1	COc1ccc([N-]C(S)=CC(C)=O)cc1,COc1ccc(NC([S-])=CC(C)=O)cc1,[CH2-]C(=O)C=C(S)Nc1ccc(OC)cc1	mol34395	COc1ccc(NC(S)=CC(C)=O)cc1
3.0	QSARToolbox	0	-1	COc1ccc(NC(=S)S)cc1	COc1ccc([N-]C(=S)S)cc1,COc1ccc(NC(=S)[S-])cc1	mol34396	COc1ccc(NC(=S)S)cc1
11.7399997711182	QSARToolbox	0	-1	COc1ccc(NC=S)cc1	COc1ccc([N-]C=S)cc1	mol14254	COc1ccc(NC=S)cc1
0.800000011920929	QSARToolbox	2	1	COc1ccc([NH2+]CCN(C)C(=[OH+])c2ccccc2)cc1	COc1ccc(NCCN(C)C(=[OH+])c2ccccc2)cc1,COc1ccc([NH2+]CCN(C)C(=O)c2ccccc2)cc1	mol34398	COc1ccc(NCCN(C)C(=O)c2ccccc2)cc1
8.69999980926514	QSARToolbox	0	-1	COc1ccc([NH2+]CC[S-])cc1,COc1ccc(NCCS)cc1	COc1ccc(NCC[S-])cc1	mol12689	COc1ccc(NCCS)cc1
3.72000002861023	QSARToolbox	1	0	COc1ccc([NH2+]CO)cc1	COc1ccc(NCO)cc1	mol14206	COc1ccc(NCO)cc1
1.75999999046326	QSARToolbox	0	-1	COc1ccc(NCS(=O)(=O)O)cc1,COc1ccc([NH2+]CS(=O)(=O)[O-])cc1	COc1ccc(NCS(=O)(=O)[O-])cc1	mol34399	COc1ccc(NCS(=O)(=O)O)cc1
10.6499996185303	QSARToolbox	0	-1	COc1ccc(NN=C(C(C)=O)C(C)=O)cc1	COc1ccc([N-]N=C(C(C)=O)C(C)=O)cc1,[CH2-]C(=O)C(=NNc1ccc(OC)cc1)C(C)=O	mol34400	COc1ccc(NN=C(C(C)=O)C(C)=O)cc1
7.26999998092651	QSARToolbox	0	-1	COc1ccc(NN=C(C=O)P(=O)(OC)OC)cc1	COc1ccc([N-]N=C(C=O)P(=O)(OC)OC)cc1	mol34401	COc1ccc(NN=C(C=O)P(=O)(OC)OC)cc1
4.0	QSARToolbox	1	0	COc1ccc([NH2+]O)cc1	COc1ccc(NO)cc1	mol24742	COc1ccc(NO)cc1
5.51000022888184	QSARToolbox	0	-1	COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#[NH+])ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccc(C#N)cc3[nH+]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[n-]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1	mol34402	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1
4.53000020980835	QSARToolbox	1	0	COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccccc3[nH+]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(O)=[OH+])cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2[nH]c3ccccc3[nH+]2)c1	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccccc3[nH+]2)c1,COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	mol34403	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1
8.88000011444092	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.69999980926514	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.85000038146973	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.10000038146973	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.44999980926514	QSARToolbox	-2	-3	COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/Nc3ccc(OC)cc3)C(=O)[N-]C2=O)cc1,COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)NC2=O)cc1,COc1ccc(N=NC2=C(C(=O)O)/C(=N/[N-]c3ccc(OC)cc3)C(=O)[N-]C2=O)cc1	COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)[N-]C2=O)cc1	mol34404	COc1ccc(N=NC2=C(C(=O)O)/C(=N/Nc3ccc(OC)cc3)C(=O)NC2=O)cc1
9.15999984741211	QSARToolbox	-2	-3	COc1ccc([N-]/N=C2\C(=O)NC(=O)C=C2C(=O)[O-])cc1,COc1ccc(N/N=C2\C(=O)[N-]C(=O)C=C2C(=O)[O-])cc1,COc1ccc([N-]/N=C2\C(=O)[N-]C(=O)C=C2C(=O)O)cc1	COc1ccc([N-]/N=C2\C(=O)[N-]C(=O)C=C2C(=O)[O-])cc1	mol34405	COc1ccc(N/N=C2\C(=O)NC(=O)C=C2C(=O)O)cc1
6.10500001907349	QSARToolbox	0	-1	COc1ccc(Nc2nnn[nH]2)cc1	COc1ccc([N-]c2nnn[nH]2)cc1,COc1ccc(Nc2nnn[n-]2)cc1	mol25940	COc1ccc(Nc2nnn[nH]2)cc1
8.61999988555908	QSARToolbox	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
12.5	QSARToolbox	-2	-3	COc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,COc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1	COc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol34406	COc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
9.9399995803833	QSARToolbox	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
10.0699996948242	QSARToolbox	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
1.70000004768372	QSARToolbox	1	0	COc1ccc(O)c([NH3+])c1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	mol10212	COc1ccc(O)c(N)c1
8.68000030517578	QSARToolbox	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
3.15000009536743	QSARToolbox	0	-1	COc1ccc(OC(=O)CC(=O)O)cc1	COc1ccc(OC(=O)[CH-]C(=O)O)cc1,COc1ccc(OC(=O)CC(=O)[O-])cc1	mol34407	COc1ccc(OC(=O)CC(=O)O)cc1
6.11999988555908	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(C)n2C	COc1ccc(OC)c2c1nc(C)n2C	mol15720	COc1ccc(OC)c2c1nc(C)n2C
4.09999990463257	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(CCl)n2C	COc1ccc(OC)c2c1nc(CCl)n2C	mol14543	COc1ccc(OC)c2c1nc(CCl)n2C
5.23999977111816	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(CO)n2C	COc1ccc(OC)c2c1nc(CO)n2C	mol14554	COc1ccc(OC)c2c1nc(CO)n2C
10.7600002288818	QSARToolbox	0	-1	COc1ccc(O[P@@](=O)(NN)N(CCCl)CCCl)cc1	COc1ccc(O[P@@](=O)([N-]N)N(CCCl)CCCl)cc1	mol34408	COc1ccc(OP(=O)(NN)N(CCCl)CCCl)cc1
3.17000007629395	QSARToolbox	1	0	COc1ccc(O[P@](=O)(N[NH2+]S(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1,COc1ccc(O[P@](=[OH+])(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	COc1ccc(O[P@](=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	mol34409	COc1ccc(OP(=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1
3.16000008583069	QSARToolbox	0	-1	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34410	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
10.8500003814697	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1OC	COc1ccc(/C=N/[O-])cc1OC	mol13963	COc1ccc(/C=N/O)cc1OC
8.72000026702881	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c(C[NH3+])c1	COc1ccc([N+](=O)[O-])c(CN)c1	mol13899	COc1ccc([N+](=O)[O-])c(CN)c1
4.78999996185303	QSARToolbox	0	-1	COc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1,COc1ccc(-c2nc3ccccc3[n-]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	mol34413	COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1
8.27000045776367	QSARToolbox	1	0	COc1ccc(-c2cc3cc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1	mol15530	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1
8.47000026702881	QSARToolbox	1	0	COc1ccc(-c2cc3c[nH+]ccc3[nH]2)c(OC)c1	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1	mol15529	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1
4.34000015258789	QSARToolbox	1	0	COc1ccc(-c2cn3ccc[nH+]c3n2)c(OC)c1,COc1ccc(-c2cn3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3cccnc3n2)c(OC)c1	mol15564	COc1ccc(-c2cn3cccnc3n2)c(OC)c1
6.51999998092651	QSARToolbox	1	0	COc1ccc(-c2nc3c[nH+]ccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3ccncc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1	mol15562	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1
7.69000005722046	QSARToolbox	0	-1	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1	COc1ccc(-c2nc3nnc(SC)nc3[n-]2)c(OC)c1	mol15441	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1
9.13000011444092	QSARToolbox	-1	-2	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-],CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)[O-],[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol34448	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O
8.60000038146973	QSARToolbox	-1	-2	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-],CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)[O-],[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol34449	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O
8.80000019073486	QSARToolbox	0	-1	CC1=CC(=O)C(C(C)C)=CC1=[NH+]c1ccc([O-])cc1,CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc([O-])cc1	mol15484	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1
8.85000038146973	QSARToolbox	0	-1	CC1=C/C(=N\c2ccc(O)cc2)C(C(C)C)=CC1=O,CC1=C/C(=[NH+]\c2ccc([O-])cc2)C(C(C)C)=CC1=O	CC1=C/C(=N\c2ccc(O)cc2)C([C-](C)C)=CC1=O,CC1=C/C(=N\c2ccc([O-])cc2)C(C(C)C)=CC1=O	mol34450	CC1=C/C(=N\c2ccc(O)cc2)C(C(C)C)=CC1=O
7.40000009536743	QSARToolbox	0	-1	CC(C)C1C(=O)c2ccccc2C1=O	CC(C)[C-]1C(=O)c2ccccc2C1=O	mol13348	CC(C)C1C(=O)c2ccccc2C1=O
8.69999980926514	QSARToolbox	0	-1	CC(C)[C@H]1NC(=S)NC1=O	CC(C)[C@H]1[N-]C(=S)NC1=O,CC(C)[C@H]1NC(=S)[N-]C1=O	mol9913	CC(C)C1NC(=S)NC1=O
2.34999990463257	QSARToolbox	0	-1	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)[CH-]C(C)C)=C(O)[C@@H]1O,CC(C)=CC[C-]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C-]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1[O-]	mol34451	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O
8.59000015258789	QSARToolbox	1	0	CC(C)CC(=[OH+])O[C@H](CNC(C)C)COc1cccc2ccccc12,CC(C)CC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(C)CC(=O)O[C@H](CNC(C)C)COc1cccc2ccccc12	mol34452	CC(C)CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
9.1899995803833	QSARToolbox	0	-1	C/C(O)=C/C(=O)CC(C)C	C/C(O)=C/C(=O)[CH-]C(C)C,[CH2-]/C(O)=C/C(=O)CC(C)C,C/C([O-])=C/C(=O)CC(C)C	mol31889	C/C(O)=C/C(=O)CC(C)C
8.22999954223633	QSARToolbox	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	mol15128	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O
1.23000001907349	QSARToolbox	1	0	CC(C)C[C@H](N)[P@](O)(=[OH+])CCC(=O)O,CC(C)C[C@H](N)[P@@](=O)(O)CCC(O)=[OH+],CC(C)C[C@H]([NH3+])[P@@](=O)(O)CCC(=O)O	CC(C)C[C@H]([NH3+])[P@@](=O)(O)CCC(=O)[O-],CC(C)C[C@H](N)[P@@](=O)(O)CCC(=O)O,CC(C)C[C@H]([NH3+])[P@@](=O)([O-])CCC(=O)O	mol34453	CC(C)CC(N)P(=O)(O)CCC(=O)O
8.8100004196167	QSARToolbox	-2	-3	CC(C)C[C@@H](N)[P@@](=O)(O)[CH-][CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)CCP(=O)([O-])O,CC(C)C[C-](N)[P@@](=O)(O)C[CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)([O-])CCP(=O)(O)O,CC(C)C[C@@H]([NH3+])[P@@](=O)([O-])CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)(O)[CH-]CP(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)([O-])CCP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])C[CH-]P(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-]CP(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)(O)[CH-]CP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)(O)CCP(=O)([O-])[O-],CC(C)C[C@@H](N)[P@@](=O)(O)C[CH-]P(=O)([O-])O	CC(C)C[C-](N)[P@@](=O)([O-])[CH-]CP(=O)(O)O,CC(C)C[C-](N)[P@@](=O)([O-])CCP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-][CH-]P(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)(O)[CH-][CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)([O-])C[CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)[CH-][CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)(O)C[CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])C[CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-]CP(=O)([O-])O,CC(C)C[C-](N)[P@@](=O)(O)[CH-]CP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)(O)C[CH-]P(=O)([O-])[O-],CC(C)C[C@@H](N)[P@@](=O)(O)[CH-]CP(=O)([O-])[O-]	mol34454	CC(C)CC(N)P(=O)(O)CCP(=O)(O)O
5.67999982833862	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-]	mol34455	Cc1ncc(COP(=O)(O)O)c(C=NC(CC(C)C)C(=O)O)c1O
3.75999999046326	QSARToolbox	0	-1	CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	CC(C)C[C@@H]([N-]C(=O)OC(C)(C)C)C(=O)O,CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	mol34456	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)O
6.53000020980835	QSARToolbox	0	-1	CC(C)CCC1(Br)C(=O)NC(=O)NC1=O	CC(C)CCC1(Br)C(=O)[N-]C(=O)NC1=O	mol34458	CC(C)CCC1(Br)C(=O)NC(=O)NC1=O
8.72000026702881	QSARToolbox	1	0	CC(C)CCC[NH+](C)CCCNC(=O)C=NO,CC(C)CCCN(C)CCCNC(=O)C=[NH+]O,CC(C)CCCN(C)CCCNC(=[OH+])C=NO	CC(C)CCCN(C)CCCNC(=O)C=NO,CC(C)CCC[NH+](C)CCCNC(=O)C=N[O-]	mol32318	CC(C)CCCN(C)CCCNC(=O)C=NO
10.2600002288818	QSARToolbox	1	0	CC(C)CC[NH+]1CCCCC1	CC(C)CCN1CCCCC1	mol24558	CC(C)CCN1CCCCC1
7.73000001907349	QSARToolbox	1	0	CC(C)CC[NH+]1CCc2ccccc2C1	CC(C)CCN1CCc2ccccc2C1	mol24625	CC(C)CCN1CCc2ccccc2C1
4.61999988555908	QSARToolbox	1	0	CC(C)CCNc1ncnc2[nH][nH+]cc12,CC(C)CCNc1[nH+]cnc2[nH]ncc12,CC(C)CCNc1nc[nH+]c2[nH]ncc12,CC(C)CC[NH2+]c1ncnc2[nH]ncc12	CC(C)CCNc1ncnc2[nH]ncc12	mol15786	CC(C)CCNc1ncnc2[nH]ncc12
4.38000011444092	QSARToolbox	0	-1	CC(C)CCOc1ccccc1/C=C\C(=O)O	CC(C)CCOc1ccccc1/C=C\C(=O)[O-]	mol15226	CC(C)CCOc1ccccc1/C=C\C(=O)O
4.84999990463257	QSARToolbox	0	-1	CC(C)CCOc1ccccc1/C=C/C(=O)O	CC(C)CCOc1ccccc1/C=C/C(=O)[O-]	mol15227	CC(C)CCOc1ccccc1/C=C/C(=O)O
8.43000030517578	QSARToolbox	1	0	CC(C)CCSC(=[NH2+])c1ccccc1	CC(C)CCSC(=N)c1ccccc1	mol13252	CC(C)CCSC(=N)c1ccccc1
5.57999992370606	QSARToolbox	1	0	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(\CCO)SSCCC(C)C)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(\CC[OH2+])SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol34459	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
5.76999998092651	QSARToolbox	1	0	CC(C)C[NH+](CCS)CC(C)C	CC(C)C[NH+](CC[S-])CC(C)C,CC(C)CN(CCS)CC(C)C	mol12881	CC(C)CN(CCS)CC(C)C
1.39999997615814	QSARToolbox	2	1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)C[NH+](C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1	mol34460	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
7.71000003814697	QSARToolbox	1	0	CC(C)C[NH+]1CCc2ccccc2C1	CC(C)CN1CCc2ccccc2C1	mol24609	CC(C)CN1CCc2ccccc2C1
4.25	QSARToolbox	1	0	CC(C)CNC(=O)c1c(O)ccc[n+]1C	[CH2-][n+]1cccc(O)c1C(=O)NCC(C)C,CC(C)CNC(=O)c1c([O-])ccc[n+]1C,CC(C)C[N-]C(=O)c1c(O)ccc[n+]1C	mol34461	CC(C)CNC(=O)c1c([O-])ccc[n+]1C
2.40000009536743	QSARToolbox	1	0	CC(C)CNC(=[OH+])c1ncccc1O,CC(C)CNC(=O)c1[nH+]cccc1O	CC(C)CNC(=O)c1[nH+]cccc1[O-],CC(C)CNC(=O)c1ncccc1O	mol34462	CC(C)CNC(=O)c1ncccc1O
12.8000001907349	QSARToolbox	0	-1	CC(C)CNC=S	CC(C)C[N-]C=S	mol15969	CC(C)CNC=S
6.55000019073486	QSARToolbox	3	2	CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C	CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C	mol34463	CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C
8.90999984741211	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CC(C)C	C=C(C)C(=O)OCCNCC(C)C	mol13696	C=C(C)C(=O)OCCNCC(C)C
7.69999980926514	QSARToolbox	1	0	CC(C)COc1noc2c1C[NH2+]CC2,CC(C)COc1[nH+]oc2c1CNCC2	CC(C)COc1noc2c1CNCC2	mol20592	CC(C)COc1noc2c1CNCC2
2.75	QSARToolbox	0	-1	CC(C)C[S@@](=O)O	CC(C)C[S@@](=O)[O-]	mol15942	CC(C)CS(=O)O
8.22000026702881	QSARToolbox	1	0	CC(C)CSC(=[NH2+])c1ccccc1	CC(C)CSC(=N)c1ccccc1	mol13910	CC(C)CSC(=N)c1ccccc1
5.51999998092651	QSARToolbox	2	1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol14906	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1
4.65000009536743	QSARToolbox	0	-1	CC(C)N(CCSP(=O)(O)O)C(C)C	""	mol34466	CC(C)N(CCSP(=O)(O)O)C(C)C
10.0200004577637	QSARToolbox	1	0	CC(C)[NH+](CCc1ccccc1)CCc1ccccc1	CC(C)N(CCc1ccccc1)CCc1ccccc1	mol14747	CC(C)N(CCc1ccccc1)CCc1ccccc1
11.3999996185303	QSARToolbox	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
7.55000019073486	QSARToolbox	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
12.0600004196167	QSARToolbox	-1	-2	CC(C)N1C(=O)[N-]C(=O)C[C@H]1C(=O)O,CC(C)N1C(=O)NC(=O)C[C@H]1C(=O)[O-]	CC(C)N1C(=O)[N-]C(=O)C[C@H]1C(=O)[O-]	mol34467	CC(C)N1C(=O)NC(=O)CC1C(=O)O
9.97000026702881	QSARToolbox	-1	-2	CC(C)N1C(=O)[N-]C(=O)[C@H]1CC(=O)O,CC(C)N1C(=O)NC(=O)[C@H]1CC(=O)[O-]	CC(C)N1C(=O)[N-]C(=O)[C@H]1CC(=O)[O-]	mol34468	CC(C)N1C(=O)NC(=O)C1CC(=O)O
8.3100004196167	QSARToolbox	1	0	CC(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)N1[C@@H]2CCC[C@@H]21	mol13534	CC(C)N1C2CCCC21
5.75	QSARToolbox	2	1	CC(C)N1CCC([NH2+][NH3+])CC1,CC(C)[NH+]1CCC(N[NH3+])CC1,CC(C)[NH+]1CCC([NH2+]N)CC1	CC(C)N1CCC([NH2+]N)CC1,CC(C)[NH+]1CCC(NN)CC1,CC(C)N1CCC(N[NH3+])CC1	mol5807	CC(C)N1CCC(NN)CC1
10.6899995803833	QSARToolbox	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
8.94999980926514	QSARToolbox	1	0	CC(C)[NH+]1CCc2ccccc2C1	CC(C)N1CCc2ccccc2C1	mol24587	CC(C)N1CCc2ccccc2C1
11.5	QSARToolbox	0	-1	CC(C)NC(=N)NC(=N)Nc1ccccc1	CC(C)NC(=[N-])NC(=N)Nc1ccccc1,CC(C)NC(=N)NC(=[N-])Nc1ccccc1	mol5785	CC(C)NC(=N)NC(=N)Nc1ccccc1
4.19999980926514	QSARToolbox	0	-1	CC(C)NC(=O)/C(=C(\C(=O)O)C(C)C)C(C)C	CC(C)[N-]C(=O)/C(=C(\C(=O)O)C(C)C)C(C)C,CC(C)NC(=O)/C(=C(\C(=O)[O-])C(C)C)C(C)C	mol34469	CC(C)NC(=O)/C(=C(\C(=O)O)C(C)C)C(C)C
3.58999991416931	QSARToolbox	1	0	CC(C)NC(=O)CN(CCN(CCN(CC(=O)NC(C)C)CC(O)=[OH+])CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(O)=[OH+])CC(=O)O,CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=[OH+])NC(C)C)CC(=O)O)CC(=O)O	CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-]	mol34470	CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O
8.85000038146973	QSARToolbox	1	0	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
3.09999990463257	QSARToolbox	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
10.210000038147	QSARToolbox	0	-1	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)[N-]2,Cc1ccc2c(c1)S(=O)(=O)N=C([N-]C(C)C)N2	mol34471	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2
8.5600004196167	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(I)ccc2N1	mol21020	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1
8.5600004196167	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(C#N)ccc2N1	mol34472	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2N1
8.96000003814697	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1,CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2[N-]1	mol34473	CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1
9.97999954223633	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2ccccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2ccccc2N1,CC(C)NC1=NS(=O)(=O)c2ccccc2[N-]1	mol34474	CC(C)NC1=NS(=O)(=O)c2ccccc2N1
7.53000020980835	QSARToolbox	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
8.35000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](Br)CBr	CC(C)NC[C@H](Br)CBr	mol34475	CC(C)NCC(Br)CBr
8.72000026702881	QSARToolbox	1	0	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C1CC1,CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	mol34476	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1
8.30000019073486	QSARToolbox	1	0	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C1CC1,CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	mol34476	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1
8.44999980926514	QSARToolbox	1	0	CC(=[OH+])O[C@@H](CNC(C)C)COc1cccc2ccccc12,CC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(=O)O[C@@H](CNC(C)C)COc1cccc2ccccc12	mol34477	CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
9.27999973297119	QSARToolbox	1	0	CC(=[OH+])O[C@@H](CNC(C)C)COc1cccc2ccccc12,CC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(=O)O[C@@H](CNC(C)C)COc1cccc2ccccc12	mol34477	CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
8.69999980926514	QSARToolbox	1	0	C=CCc1ccccc1OC[C@H](CNC(C)C)OC(=[OH+])C1CC1,C=CCc1ccccc1OC[C@H](C[NH2+]C(C)C)OC(=O)C1CC1	C=CCc1ccccc1OC[C@H](CNC(C)C)OC(=O)C1CC1	mol34478	C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1
8.5	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])C1CC1,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)C1CC1	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1	mol34479	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1
9.32999992370606	QSARToolbox	2	1	CC(C)NC[C@H]([OH2+])COc1cc(OC[C@H](O)C[NH2+]C(C)C)cc2ccccc12,CC(C)[NH2+]C[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@@H](O)COc1cc(OC[C@@H]([OH2+])C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@@H]([OH2+])COc1cc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc2c1,CC(C)NC[C@@H]([OH2+])COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H]([OH2+])C[NH2+]C(C)C)cc2ccccc12	CC(C)NC[C@@H](O)COc1cc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H](O)C[NH2+]C(C)C)cc2ccccc12,CC(C)NC[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H]([OH2+])CNC(C)C)cc2ccccc12	mol34480	CC(C)NCC(O)COc1cc(OCC(O)CNC(C)C)c2ccccc2c1
9.5	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccc(NC=[OH+])cc1,CC(C)[NH2+]C[C@@H](O)COc1ccc(NC=O)cc1,CC(C)NC[C@@H]([OH2+])COc1ccc(NC=O)cc1	CC(C)NC[C@@H](O)COc1ccc(NC=O)cc1	mol34481	CC(C)NCC(O)COc1ccc(NC=O)cc1
9.35000038146973	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc12,CC(C)NC[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc12	CC(C)NC[C@@H](O)COc1ccc(OC[C@@H](O)CNC(C)C)c2ccccc12	mol34482	CC(C)NCC(O)COc1ccc(OCC(O)CNC(C)C)c2ccccc12
9.26000022888184	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1,CC(C)NC[C@H](O)COc1ccc(OC[C@@H]([OH2+])CNC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol34483	CC(C)NCC(O)COc1ccc(OCC(O)CNC(C)C)cc1
9.38000011444092	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccc2cc(OC[C@H]([OH2+])CNC(C)C)ccc2c1,CC(C)NC[C@H](O)COc1ccc2cc(OC[C@H](O)C[NH2+]C(C)C)ccc2c1	CC(C)NC[C@@H](O)COc1ccc2cc(OC[C@@H](O)CNC(C)C)ccc2c1	mol34484	CC(C)NCC(O)COc1ccc2cc(OCC(O)CNC(C)C)ccc2c1
9.22999954223633	QSARToolbox	2	1	CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H]([OH2+])C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1c(OC[C@@H]([OH2+])C[NH2+]C(C)C)ccc2ccccc12,CC(C)NC[C@H]([OH2+])COc1c(OC[C@@H](O)C[NH2+]C(C)C)ccc2ccccc12,CC(C)NC[C@H]([OH2+])COc1ccc2ccccc2c1OC[C@@H]([OH2+])CNC(C)C,CC(C)NC[C@H]([OH2+])COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C,CC(C)[NH2+]C[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C	CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H]([OH2+])CNC(C)C,CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1c(OC[C@@H]([OH2+])CNC(C)C)ccc2ccccc12,CC(C)NC[C@H](O)COc1c(OC[C@@H](O)C[NH2+]C(C)C)ccc2ccccc12	mol34485	CC(C)NCC(O)COc1ccc2ccccc2c1OCC(O)CNC(C)C
9.32999992370606	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1cccc(OC[C@@H]([OH2+])CNC(C)C)c1,CC(C)NC[C@H](O)COc1cccc(OC[C@H](O)C[NH2+]C(C)C)c1	CC(C)NC[C@@H](O)COc1cccc(OC[C@@H](O)CNC(C)C)c1	mol34486	CC(C)NCC(O)COc1cccc(OCC(O)CNC(C)C)c1
9.30000019073486	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H](O)C[NH2+]C(C)C)cccc12,CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H]([OH2+])CNC(C)C)cccc12	CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H](O)CNC(C)C)cccc12	mol34487	CC(C)NCC(O)COc1cccc2c(OCC(O)CNC(C)C)cccc12
9.26000022888184	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H]([OH2+])CNC(C)C)c12,CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)C[NH2+]C(C)C)c12	CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)CNC(C)C)c12	mol34488	CC(C)NCC(O)COc1cccc2cccc(OCC(O)CNC(C)C)c12
9.44999980926514	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.36999988555908	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccccc1-c1ccccc1OC[C@@H](O)C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1ccccc1-c1ccccc1OC[C@H]([OH2+])CNC(C)C	CC(C)NC[C@@H](O)COc1ccccc1-c1ccccc1OC[C@@H](O)CNC(C)C	mol34489	CC(C)NCC(O)COc1ccccc1-c1ccccc1OCC(O)CNC(C)C
9.22000026702881	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccccc1OC[C@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1ccccc1OC[C@@H](O)CNC(C)C	mol21684	CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
9.47999954223633	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.4399995803833	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
4.21999979019165	QSARToolbox	2	1	CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.13000011444092	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]C(C)C	C=C(C)C(=O)OCCNC(C)C	mol12884	C=C(C)C(=O)OCCNC(C)C
9.48999977111816	QSARToolbox	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.60000038146973	QSARToolbox	1	0	CC(C)NC[C@H]([OH2+])COc1ccc(CC(N)=O)cc1,CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1,CC(C)NC[C@H](O)COc1ccc(CC(N)=[OH+])cc1	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	mol31834	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
9.89999961853027	QSARToolbox	1	0	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)[nH+]c3c2n1,CC(C)NCc1ccc2ccc3ccc(C[NH2+]C(C)C)nc3c2n1	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)nc3c2n1	mol34490	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)nc3c2n1
6.32000017166138	QSARToolbox	2	1	CC(C)[NH2+][NH2+]C1CCN(C)CC1,CC(C)N[NH2+]C1CC[NH+](C)CC1,CC(C)[NH2+]NC1CC[NH+](C)CC1	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
6.30000019073486	QSARToolbox	2	1	CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1,CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
5.57999992370606	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
8.88000011444092	QSARToolbox	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
5.3899998664856	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2cn(C)c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
6.51000022888184	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
4.15999984741211	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
3.92000007629395	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
4.23999977111816	QSARToolbox	0	-1	CC(C)Nc1cccc(S(=O)(=O)O)c1,CC(C)[NH2+]c1cccc(S(=O)(=O)[O-])c1	CC(C)Nc1cccc(S(=O)(=O)[O-])c1	mol34492	CC(C)Nc1cccc(S(=O)(=O)O)c1
6.6399998664856	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c(C)c(C)nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c(C)c(C)[nH+]c12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)[nH+]c12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c(C)c(C)nc12	mol34493	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12
6.76000022888184	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol18080	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
3.54999995231628	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c2ccc[nH+]c12	COc1ccc([N+](=O)[O-])c2cccnc12	mol15743	COc1ccc([N+](=O)[O-])c2cccnc12
5.69999980926514	QSARToolbox	1	0	COc1ccc(-c2cnc(-c3cc(C)[nH+]c(C)c3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3cc(C)nc(C)c3)o2)cc1	COc1ccc(-c2cnc(-c3cc(C)nc(C)c3)o2)cc1	mol34494	COc1ccc(-c2cnc(-c3cc(C)nc(C)c3)o2)cc1
1.25999999046326	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol14691	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
0.270000010728836	QSARToolbox	2	1	COc1ccc(-c2c[nH+]c(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
3.22000002861023	QSARToolbox	1	0	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
1.4099999666214	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(OC)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1	mol15438	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1
1.04999995231628	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15547	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1
5.69999980926514	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccnc(N)c3)o2)cc1,COc1ccc(-c2cnc(-c3cc[nH+]c(N)c3)o2)cc1,COc1ccc(-c2cnc(-c3ccnc([NH3+])c3)o2)cc1	COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1	mol34495	COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1
4.30000019073486	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccncc3)o2)cc1,COc1ccc(-c2cnc(-c3cc[nH+]cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccncc3)o2)cc1	mol34496	COc1ccc(-c2cnc(-c3ccncc3)o2)cc1
1.3400000333786	QSARToolbox	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1	mol14692	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1
0.850000023841858	QSARToolbox	2	1	COc1ccc(-c2[nH+]cc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
3.71000003814697	QSARToolbox	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
1.25	QSARToolbox	1	0	COc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15546	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1
4.23000001907349	QSARToolbox	0	-1	COc1ccc(-c2nnn[nH]2)cc1	COc1ccc(-c2nnn[n-]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
8.15999984741211	QSARToolbox	-1	-2	COc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1,COc1ccc(-c2[nH+]oc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc([O-])c2[NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc([O-])c2N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1	COc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol34497	COc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1
1.75999999046326	QSARToolbox	1	0	COc1ccc(C#Cc2cccc[nH+]2)cc1	COc1ccc(C#Cc2ccccn2)cc1	mol34498	COc1ccc(C#Cc2ccccn2)cc1
4.19999980926514	QSARToolbox	0	-1	COc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1	COc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol30325	COc1ccc(C(=O)C2C(=O)N(c3ccccc3)N=C2C)cc1
0.550000011920929	QSARToolbox	2	1	COc1ccc(C(=[OH+])N(C)CC[NH2+]c2ccccc2)cc1	COc1ccc(C(=O)N(C)CC[NH2+]c2ccccc2)cc1,COc1ccc(C(=[OH+])N(C)CCNc2ccccc2)cc1	mol34500	COc1ccc(C(=O)N(C)CCNc2ccccc2)cc1
4.80000019073486	QSARToolbox	-1	-2	COc1ccc(C(=O)OP(=O)([O-])O)cc1	COc1ccc(C(=O)OP(=O)([O-])[O-])cc1	mol34501	COc1ccc(C(=O)OP(=O)(O)O)cc1
3.50999999046326	QSARToolbox	0	-1	COc1ccc(C(=O)/C=C/C(=O)O)cc1	COc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol34502	COc1ccc(C(=O)/C=C/C(=O)O)cc1
10.8900003433228	QSARToolbox	0	-1	COc1ccc(C(=S)Nc2ccccc2)cc1	COc1ccc(C(=S)[N-]c2ccccc2)cc1	mol15204	COc1ccc(C(=S)Nc2ccccc2)cc1
6.84999990463257	QSARToolbox	0	-1	COc1ccc([C@@H](/N=N\O)C(F)(F)F)cc1	COc1ccc([C@@H](/N=N\[O-])C(F)(F)F)cc1	mol34504	COc1ccc(C(/N=N\O)C(F)(F)F)cc1
9.89999961853027	QSARToolbox	1	0	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)[NH+](C)Cc2ccccc2)cc1	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)N(C)Cc2ccccc2)cc1	mol34505	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)N(C)Cc2ccccc2)cc1
12.1199998855591	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Br)(Br)Br)cc1	COc1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34510	COc1ccc(C(O)C(Br)(Br)Br)cc1
4.28000020980835	QSARToolbox	0	-1	COc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	COc1ccc([C@@H]([O-])[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1,COc1ccc([C@@H](O)[C-](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1,COc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol34511	COc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
5.69999980926514	QSARToolbox	1	0	OCc1ccc(-c2[nH+]ccc3c2[nH]c2ccccc23)o1	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1	mol14777	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
4.09999990463257	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c1ncn1ccnc21,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol34514	OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
5.40999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	C[NH+](C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	mol15331	CN(C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12
8.6569995880127	QSARToolbox	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol68	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
7.59999990463257	QSARToolbox	1	0	C=C(Br)COc1noc2c1C[NH2+]CC2,C=C(Br)COc1[nH+]oc2c1CNCC2	C=C(Br)COc1noc2c1CNCC2	mol20595	C=C(Br)COc1noc2c1CNCC2
8.35999965667725	QSARToolbox	1	0	O=[N+]([O-])c1ccc(C=N[NH+]=C(Br)N2CCOCC2)cc1,O=[N+]([O-])c1ccc(C=[NH+]N=C(Br)N2CCOCC2)cc1	O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1	mol34515	O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1
7.30000019073486	QSARToolbox	0	-1	O=C(NBr)c1ccccc1	O=C([N-]Br)c1ccccc1	mol13076	O=C(NBr)c1ccccc1
4.94999980926514	QSARToolbox	0	-1	O=S(=O)(NBr)c1ccccc1	O=S(=O)([N-]Br)c1ccccc1	mol9935	O=S(=O)(NBr)c1ccccc1
8.39999961853027	QSARToolbox	1	0	[NH2+]=C(Nc1ccc(Br)cc1)c1ccccc1	N=C(Nc1ccc(Br)cc1)c1ccccc1	mol28132	N=C(Nc1ccc(Br)cc1)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	N#CNC(=O)Nc1ccc(Br)cc1	N#C[N-]C(=O)Nc1ccc(Br)cc1,N#CNC(=O)[N-]c1ccc(Br)cc1	mol34516	N#CNC(=O)Nc1ccc(Br)cc1
5.19999980926514	QSARToolbox	0	-1	S=C(Nc1ccc(Br)cc1)Sc1ccccc1	S=C([N-]c1ccc(Br)cc1)Sc1ccccc1	mol34517	S=C(Nc1ccc(Br)cc1)Sc1ccccc1
4.26999998092651	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc(Br)cc1	O=[N+]([O-])[N-]c1ccc(Br)cc1	mol23927	O=[N+]([O-])Nc1ccc(Br)cc1
5.54400014877319	QSARToolbox	0	-1	Brc1ccc(Nc2nnn[nH]2)cc1	Brc1ccc(Nc2nnn[n-]2)cc1,Brc1ccc([N-]c2nnn[nH]2)cc1	mol34518	Brc1ccc(Nc2nnn[nH]2)cc1
0.649999976158142	QSARToolbox	1	0	Brc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14844	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.400000005960465	QSARToolbox	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
3.73000001907349	QSARToolbox	0	-1	Brc1ccc(-c2nnn[nH]2)cc1	Brc1ccc(-c2nnn[n-]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
8.56999969482422	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccc(Br)cc1	mol34520	O=C(CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
5.05000019073486	QSARToolbox	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
10.710000038147	QSARToolbox	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(Br)cc1	mol14952	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1
11.5299997329712	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1	mol34521	O=C1N/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1
1.79999995231628	QSARToolbox	2	1	[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1	mol34522	O=C1CN/N=C(/c2ccccc2)c2cc(Br)ccc2N1
6.38000011444092	QSARToolbox	1	0	Brc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Brc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14783	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
12.5200004577637	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1	mol34523	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1
10.8100004196167	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1	mol34524	O=C1N/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1
3.82999992370605	QSARToolbox	0	-1	Brc1ccccc1-c1nnn[nH]1	Brc1ccccc1-c1nnn[n-]1	mol12762	Brc1ccccc1-c1nnn[nH]1
6.34999990463257	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Br	N#CC(C#N)=N[N-]c1ccccc1Br	mol13220	N#CC(C#N)=NNc1ccccc1Br
10.9300003051758	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1	mol34526	O=C1N/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1
4.03000020980835	QSARToolbox	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
3.90000009536743	QSARToolbox	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
1.62999999523163	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Br)n2)n1	mol13473	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1
7.59999990463257	QSARToolbox	1	0	C#CCOc1[nH+]oc2c1CNCC2,C#CCOc1noc2c1C[NH2+]CC2	C#CCOc1noc2c1CNCC2	mol20588	C#CCOc1noc2c1CNCC2
5.23000001907349	QSARToolbox	0	-1	C(CCc1nnn[nH]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[nH]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
5.17000007629395	QSARToolbox	0	-1	C(CCc1nnn[nH]1)Cc1nnn[nH]1	C(CCc1nnn[nH]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
6.73999977111816	QSARToolbox	1	0	c1ccc(-c2ccc(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)n[nH+]2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
6.94999980926514	QSARToolbox	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
7.15000009536743	QSARToolbox	1	0	c1ccc(CCC[NH+]2CCc3ccccc3C2)cc1	c1ccc(CCCN2CCc3ccccc3C2)cc1	mol34527	c1ccc(CCCN2CCc3ccccc3C2)cc1
5.73999977111816	QSARToolbox	2	1	c1coc(C[NH2+]CC[NH2+]Cc2ccco2)c1	c1coc(CNCC[NH2+]Cc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
6.67999982833862	QSARToolbox	2	1	c1[nH]cc(CCC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1[nH]cc(CCCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)[nH+]1,c1nc(CCC[NH2+]c2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	c1[nH]cc(CCCNc2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CCC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)c[nH]1,c1nc(CCCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	mol34528	c1nc(CCCNc2nc3cc4c(cc3[nH]2)OCO4)c[nH]1
7.65000009536743	QSARToolbox	1	0	c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol34529	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.69999980926514	QSARToolbox	2	1	c1ccc2[nH+]c([NH2+]CCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]c[nH+]3)[nH]c2c1	c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	mol34529	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.32999992370606	QSARToolbox	1	0	c1ccc2sc(NCCCc3c[nH]c[nH+]3)nc2c1,c1ccc2sc(NCCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc([NH2+]CCCc3c[nH]cn3)nc2c1	c1ccc2sc(NCCCc3c[nH]cn3)nc2c1	mol34530	c1ccc2sc(NCCCc3c[nH]cn3)nc2c1
5.48000001907349	QSARToolbox	-1	-2	C(COCCOCCc1nnn[nH]1)OCCOCCc1nnn[n-]1	C(COCCOCCc1nnn[n-]1)OCCOCCc1nnn[n-]1	mol34531	C(COCCOCCc1nnn[nH]1)OCCOCCc1nnn[nH]1
4.6399998664856	QSARToolbox	0	-1	C(COCCc1nnn[nH]1)OCCOCCc1nnn[nH]1	C(COCCc1nnn[n-]1)OCCOCCc1nnn[nH]1	mol34532	C(COCCc1nnn[nH]1)OCCOCCc1nnn[nH]1
4.78999996185303	QSARToolbox	0	-1	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
1.77999997138977	QSARToolbox	4	3	c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(CNCCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)nc1	mol34533	c1ccc(CNCCSCCNCc2ccccn2)nc1
5.6399998664856	QSARToolbox	-1	-2	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	C(CSCCc1nnn[n-]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
3.89000010490417	QSARToolbox	4	3	c1[nH]cc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1	c1[nH]cc(CNCCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1,c1nc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)c[nH]1	mol34534	c1nc(CNCCSSCCNCc2c[nH]cn2)c[nH]1
1.87000000476837	QSARToolbox	4	3	c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol34535	c1ccc(CNCCSSCCNCc2ccccn2)nc1
7.21000003814697	QSARToolbox	1	0	c1ccc2sc(SCCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc(SCCCc3c[nH]c[nH+]3)nc2c1	c1ccc2sc(SCCCc3c[nH]cn3)nc2c1	mol34536	c1ccc2sc(SCCCc3c[nH]cn3)nc2c1
7.55000019073486	QSARToolbox	1	0	c1ccc(-c2c[nH]c(CCCc3c[nH]c[nH+]3)n2)cc1,c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)[nH+]2)cc1	c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)n2)cc1	mol34537	c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)n2)cc1
6.19000005722046	QSARToolbox	2	1	c1[nH]cc(CCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)[nH+]1,c1[nH]cc(CC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CC[NH2+]c2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	c1[nH]cc(CCNc2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)c[nH]1,c1nc(CCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	mol34538	c1nc(CCNc2nc3cc4c(cc3[nH]2)OCO4)c[nH]1
6.19999980926514	QSARToolbox	2	1	c1ccc2[nH+]c(NCCc3c[nH]c[nH+]3)[nH]c2c1,c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH+]c([NH2+]CCc3c[nH]cn3)[nH]c2c1	c1ccc2[nH+]c(NCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1	mol34539	c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
7.05000019073486	QSARToolbox	1	0	c1ccc2sc(NCCc3c[nH]c[nH+]3)nc2c1,c1ccc2sc(NCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc([NH2+]CCc3c[nH]cn3)nc2c1	c1ccc2sc(NCCc3c[nH]cn3)nc2c1	mol34540	c1ccc2sc(NCCc3c[nH]cn3)nc2c1
6.88000011444092	QSARToolbox	1	0	c1ccc2sc(SCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc(SCCc3c[nH]c[nH+]3)nc2c1	c1ccc2sc(SCCc3c[nH]cn3)nc2c1	mol34541	c1ccc2sc(SCCc3c[nH]cn3)nc2c1
6.8600001335144	QSARToolbox	1	0	c1ccc(CC[NH+]2CCc3ccccc3C2)cc1	c1ccc(CCN2CCc3ccccc3C2)cc1	mol34542	c1ccc(CCN2CCc3ccccc3C2)cc1
4.38000011444092	QSARToolbox	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
3.15000009536743	QSARToolbox	0	-1	c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(CCCc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[n-]4)n3)n2)cc1	mol34543	c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[nH]4)n3)n2)cc1
4.94999980926514	QSARToolbox	-1	-2	C(Cc1nnn[n-]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[n-]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
3.5	QSARToolbox	0	-1	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[nH]1	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[n-]1	mol34544	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[nH]1
4.42000007629395	QSARToolbox	0	-1	C(Cc1nnn[nH]1)c1nnn[nH]1	C(Cc1nnn[nH]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
3.05999994277954	QSARToolbox	0	-1	c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(CCCc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34545	c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[nH]3)n2)cc1
3.00999999046326	QSARToolbox	0	-1	c1ccc(-c2nnn(CCc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(CCc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn(CCc3nnn(Cc4nnn[n-]4)n3)n2)cc1	mol34546	c1ccc(-c2nnn(CCc3nnn(Cc4nnn[nH]4)n3)n2)cc1
3.00999999046326	QSARToolbox	0	-1	c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(CCc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34547	c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[nH]3)n2)cc1
3.44000005722046	QSARToolbox	-1	-2	C(c1nnn[n-]1)N(Cc1nnn[nH]1)Cc1nnn[nH]1	C(c1nnn[n-]1)N(Cc1nnn[n-]1)Cc1nnn[nH]1	mol34548	C(c1nnn[nH]1)N(Cc1nnn[nH]1)Cc1nnn[nH]1
7.07000017166138	QSARToolbox	1	0	c1ccc(C[NH2+][C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	mol14665	c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
1.79999995231628	QSARToolbox	1	0	c1ccc(NCc2c3ccccc3c(C[NH2+]c3ccccc3)c3ccccc23)cc1	c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1	mol34549	c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1
5.15000009536743	QSARToolbox	1	0	c1ccc(CNc2[nH+]ccs2)cc1,c1ccc(C[NH2+]c2nccs2)cc1	c1ccc(CNc2nccs2)cc1	mol13758	c1ccc(CNc2nccs2)cc1
4.15999984741211	QSARToolbox	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.01000022888184	QSARToolbox	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
5.25	QSARToolbox	1	0	c1ccc(CSSc2[nH]cc[nH+]2)cc1	c1ccc(CSSc2ncc[nH]2)cc1	mol34550	c1ccc(CSSc2ncc[nH]2)cc1
8.19999980926514	QSARToolbox	0	-1	c1ccc(CSc2cnn[nH]2)cc1	c1ccc(CSc2cnn[n-]2)cc1	mol13831	c1ccc(CSc2cnn[nH]2)cc1
2.70000004768372	QSARToolbox	1	0	c1ccc(CSc2[nH]c(-c3ccccc3)c(SCc3ccccc3)[nH+]2)cc1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1	mol6644	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1
9.5	QSARToolbox	0	-1	c1ccc(CSc2ncn[nH]2)cc1	c1ccc(CSc2ncn[n-]2)cc1	mol13830	c1ccc(CSc2ncn[nH]2)cc1
8.42000007629395	QSARToolbox	0	-1	c1coc(CSc2ncnc3nc[nH]c23)c1	c1coc(CSc2ncnc3nc[n-]c23)c1	mol14489	c1coc(CSc2ncnc3nc[nH]c23)c1
3.57999992370605	QSARToolbox	4	3	c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)c[nH+]1	c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)[nH]1,c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)c[nH+]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
3.94000005722046	QSARToolbox	3	2	c1c[nH+]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
7.63000011444092	QSARToolbox	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.07000017166138	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.6100001335144	QSARToolbox	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.65999984741211	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
2.9300000667572	QSARToolbox	0	-1	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[n-]4)n3)n2)cc1,c1ccc(-c2nnn(Cc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn([CH-]c3nnn(Cc4nnn[nH]4)n3)n2)cc1	mol34551	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[nH]4)n3)n2)cc1
3.42000007629395	QSARToolbox	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
3.02999997138977	QSARToolbox	0	-1	c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(Cc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn([CH-]c3nnnn3Cc3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34552	c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[nH]3)n2)cc1
3.20000004768372	QSARToolbox	1	0	C1=CC=C2CC(=C1)C=CC=[NH+]2	C1=CC=C2CC(=C1)C=CC=N2	mol34553	C1=CC=C2CC(=C1)C=CC=N2
0.699999988079071	QSARToolbox	4	3	c1ccc(C[NH+]2C[C@H]3C[NH+](Cc4cccc[nH+]4)C[C@@H](C2)C3)[nH+]c1	c1ccc(C[NH+]2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)nc1,c1ccc(CN2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)[nH+]c1	mol34554	c1ccc(CN2CC3CC(C2)CN(Cc2ccccn2)C3)nc1
2.76999998092651	QSARToolbox	1	0	C(#CC1CCCC1)c1cccc[nH+]1	C(#CC1CCCC1)c1ccccn1	mol34555	C(#CC1CCCC1)c1ccccn1
3.99000000953674	QSARToolbox	1	0	C(#CC1CCCC1)c1ccc[nH+]c1	C(#CC1CCCC1)c1cccnc1	mol34556	C(#CC1CCCC1)c1cccnc1
4.98000001907349	QSARToolbox	1	0	C(#CC1CCCC1)c1cc[nH+]cc1	C(#CC1CCCC1)c1ccncc1	mol34557	C(#CC1CCCC1)c1ccncc1
6.05000019073486	QSARToolbox	1	0	C1CCC(C2=[NH+]CCC2)CC1	C1CCC(C2=NCCC2)CC1	mol14006	C1CCC(C2=NCCC2)CC1
8.46000003814697	QSARToolbox	1	0	c1nc(CCCc2[nH]cc(C3CCCCC3)[nH+]2)c[nH]1,c1[nH]cc(CCCc2nc(C3CCCCC3)c[nH]2)[nH+]1	c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1	mol34558	c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1
8.10000038146973	QSARToolbox	1	0	C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1	C1CC[C@H](N[C@H]2CCCCO2)OC1	mol13795	C1CCC(NC2CCCCO2)OC1
10.9499998092651	QSARToolbox	1	0	C1CC[C@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@H]2CNCC[C@@H]2C1	mol13172	C1CCC2CNCCC2C1
10.8999996185303	QSARToolbox	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
9.60000038146973	QSARToolbox	1	0	C1CCC[NH2+]CCCCCCNCC1	C1CCCNCCCCCCNCC1	mol13228	C1CCCNCCCCCCNCC1
6.30000019073486	QSARToolbox	2	1	C1CC[NH+](CC[NH+]2CCCC2)C1	C1CCN(CC[NH+]2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.47000026702881	QSARToolbox	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.97000026702881	QSARToolbox	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
7.09000015258789	QSARToolbox	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
6.30000019073486	QSARToolbox	1	0	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
3.49000000953674	QSARToolbox	2	1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1[NH+]1CCCCC1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
4.6399998664856	QSARToolbox	2	1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1[NH+]1CCCCC1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
6.5	QSARToolbox	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCCCC1	c1cc(N2CCCCC2)ccc1N1CCCCC1	mol14815	c1cc(N2CCCCC2)ccc1N1CCCCC1
6.69999980926514	QSARToolbox	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
11.3199996948242	QSARToolbox	2	1	C1CNCCC[NH2+][C@@H]2CCCC[C@H]2[NH2+]CCCNCCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]C1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1	C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCN[C@@H]2CCCC[C@H]2NC1	mol34564	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCN[C@@H]2CCCC[C@H]2NC1
5.30000019073486	QSARToolbox	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
6.23000001907349	QSARToolbox	1	0	c1nc2c(ccc3c4c(c[nH+]c32)CCCC4)c2c1CCCC2	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2	mol15050	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2
5.65999984741211	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3	mol14886	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3
6.11999988555908	QSARToolbox	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
5.98000001907349	QSARToolbox	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
6.03000020980835	QSARToolbox	1	0	C1CCc2[nH+]nc3c(c2CC1)CCCC3,C1CCc2n[nH+]c3c(c2CC1)CCCC3	C1CCc2nnc3c(c2CC1)CCCC3	mol15804	C1CCc2nnc3c(c2CC1)CCCC3
4.30000019073486	QSARToolbox	1	0	c1cc2c([nH+]n1)CCCC2,c1cc2c(n[nH+]1)CCCC2	c1cc2c(nn1)CCCC2	mol4567	c1cc2c(nn1)CCCC2
8.15999984741211	QSARToolbox	1	0	c1ccc(CN2CCCN(Cc3cccc[nH+]3)CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCC[NH+](Cc3ccccn3)CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)C[NH+](Cc3ccccn3)CCC2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc[nH+]3)CCC2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc([nH+]3)CN(Cc3ccccn3)CCC2)nc1	c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3ccccn3)CCC2)nc1	mol34565	c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3ccccn3)CCC2)nc1
3.90000009536743	QSARToolbox	4	3	c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH+]c(C[NH+]3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH+]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1	c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4nc5ccccc5[nH]4)CC3)nc2c1,c1ccc2[nH+]c(CN3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH]c(C[NH+]3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH+]c(CN3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH]c(C[NH+]3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1	mol34566	c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
7.25	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
7.19999980926514	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
6.19999980926514	QSARToolbox	1	0	c1ccc2c(C[NH+]3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	mol34567	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1
5.59999990463257	QSARToolbox	1	0	c1ccc2c(C[NH+]3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	mol34567	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1
1.39999997615814	QSARToolbox	2	1	c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(C[NH+]4CCOCC4)cn3n2)cc1	c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1,c1ccc(-c2ccc3nc(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1	mol15064	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
2.91000008583069	QSARToolbox	2	1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
3.40000009536743	QSARToolbox	1	0	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
1.07000005245209	QSARToolbox	2	1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1[NH+]1CCOCC1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
2.45000004768372	QSARToolbox	2	1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1[NH+]1CCOCC1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
4.19999980926514	QSARToolbox	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
7.48999977111816	QSARToolbox	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.51000022888184	QSARToolbox	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
8.77999973297119	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.81999969482422	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
7.40000009536743	QSARToolbox	1	0	C1=C(c2[nH+]c3ccccc3s2)C2CCN1CC2,C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2	C1=C(c2nc3ccccc3s2)C2CCN1CC2	mol15134	C1=C(c2nc3ccccc3s2)C2CCN1CC2
10.1999998092651	QSARToolbox	1	0	c1ccc([C@H]2C[NH+]3CCC2CC3)cc1	c1ccc([C@H]2CN3CCC2CC3)cc1	mol4481	c1ccc(C2CN3CCC2CC3)cc1
10.0299997329712	QSARToolbox	1	0	c1coc([C@H]2C[NH+]3CCC2CC3)c1	c1coc([C@H]2CN3CCC2CC3)c1	mol13975	c1coc(C2CN3CCC2CC3)c1
3.01999998092651	QSARToolbox	4	3	C1C[NH+]2CC[NH+](CCC[NH+]3CC[NH+](C1)CC3)CC2	C1CN2CC[NH+](CCC[NH+]3CC[NH+](C1)CC3)CC2	mol34569	C1CN2CCN(CCCN3CCN(C1)CC3)CC2
4.8600001335144	QSARToolbox	3	2	C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2	C1CN2CCSCC[NH+](CCOCCN3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCCN(CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCCN(CCO1)CCSCC3)CCSCC2	mol34570	C1CN2CCSCCN(CCOCCN3CCSCCN(CCO1)CCSCC3)CCSCC2
6.90000009536743	QSARToolbox	1	0	c1ccc(CC2=[NH+]CCC2)cc1	c1ccc(CC2=NCCC2)cc1	mol12793	c1ccc(CC2=NCCC2)cc1
7.19999980926514	QSARToolbox	1	0	c1ccc(C2=[NH+]CCC2)cc1	c1ccc(C2=NCCC2)cc1	mol14005	c1ccc(C2=NCCC2)cc1
9.46000003814697	QSARToolbox	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
10.6499996185303	QSARToolbox	1	0	c1ccc(CN2CCC[NH2+]CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCC[NH+](Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCCN(Cc3cccc[nH+]3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc([nH+]3)C2)nc1	c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1	mol34571	c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1
5.30000019073486	QSARToolbox	3	2	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCCNC1	mol34572	C1CNCCCNCCCNCCCNC1
7.05999994277954	QSARToolbox	3	2	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCCNC1	mol34572	C1CNCCCNCCCNCCCNC1
7.15000009536743	QSARToolbox	5	4	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCC[NH2+]CCCNCCC[NH2+]CCC[NH2+]C1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
10.4499998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNC1,C1CNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNC1	C1CNCCCNCCCNCCC[NH2+]CCCNCCCNC1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
10.3500003814697	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNC1,C1CNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNC1	C1CNCCCNCCCNCCC[NH2+]CCCNCCCNC1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
3.34999990463257	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1	C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CCC[NH2+]C1	mol34575	C1CNCCCNCCNCCCNC1
5.07999992370606	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1	C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CCC[NH2+]C1	mol34575	C1CNCCCNCCNCCCNC1
4.01000022888184	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CC[NH2+]C1	C1CNCC[NH2+]CC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CC[NH2+]C1,C1C[NH2+]CCC[NH2+]CCNCC[NH2+]C1	mol34576	C1CNCCCNCCNCCNC1
10.0900001525879	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNC2	c1cc2cc(c1)CNCCCNCCCNC2	mol34578	c1cc2cc(c1)CNCCCNCCCNC2
10.7799997329712	QSARToolbox	2	1	c1cc2cc(c1)CNCCCNCCC[NH2+]CC[NH2+]CCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCC[NH2+]CCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCCNCCC[NH2+]C2,c1cc2cc(c1)CNCCC[NH2+]CCCNCC[NH2+]CCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNCCNCCC[NH2+]CCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCC[NH2+]CCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCC[NH2+]CCCNCCNCCCNCCCNC2	c1cc2cc(c1)CNCCCNCCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNCCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCCNCCCNC2	mol34579	c1cc2cc(c1)CNCCCNCCCNCCNCCCNCCCNC2
9.97000026702881	QSARToolbox	2	1	c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCCNCc1cccc(n1)C[NH2+]CCCNCCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2,c1cc2[nH+]c(c1)CNCCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)CNCCC[NH2+]CCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc(n1)C[NH2+]CCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)C[NH2+]CCCNCCCNC2	c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2	mol34580	c1cc2nc(c1)CNCCCNCCCNCc1cccc(n1)CNCCCNCCCNC2
11.4899997711182	QSARToolbox	1	0	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCC[NH2+]CCNC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCNCCNC1,C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCNCCNC1	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1	mol34581	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1
8.89999961853027	QSARToolbox	2	1	c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(CN2CCNCCNCC[NH2+]CC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
8.30000019073486	QSARToolbox	1	0	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.70000004768372	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.89000010490417	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
1.89999997615814	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.63000011444092	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
7.84000015258789	QSARToolbox	3	2	c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(CN2CCNCCNCCNCC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
2.36999988555908	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.55999994277954	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.71000003814697	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.49000000953674	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
10.8000001907349	QSARToolbox	1	0	c1ccc(C[NH+]2CCNCCNCCNCC2)cc1,c1ccc(CN2CCNCCNCC[NH2+]CC2)cc1,c1ccc(CN2CCNCC[NH2+]CCNCC2)cc1	c1ccc(CN2CCNCCNCCNCC2)cc1	mol34585	c1ccc(CN2CCNCCNCCNCC2)cc1
2.40000009536743	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.61999988555908	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.33999991416931	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
2.75999999046326	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
10.6000003814697	QSARToolbox	1	0	c1ccc(C[NH+]2CCNCCNCCNCC2)nc1,c1ccc(CN2CCNCC[NH2+]CCNCC2)nc1,c1ccc(CN2CCNCCNCC[NH2+]CC2)nc1,c1ccc(CN2CCNCCNCCNCC2)[nH+]c1	c1ccc(CN2CCNCCNCCNCC2)nc1	mol34587	c1ccc(CN2CCNCCNCCNCC2)nc1
11.0500001907349	QSARToolbox	0	-1	c1ccc2[nH]c(CN3CCNCCNCCNCC3)nc2c1	c1ccc2[n-]c(CN3CCNCCNCCNCC3)nc2c1	mol34588	c1ccc2[nH]c(CN3CCNCCNCCNCC3)nc2c1
10.9899997711182	QSARToolbox	1	0	c1ccc(N2CCNCC[NH2+]CCNCC2)nc1,c1ccc(N2CCNCCNCCNCC2)[nH+]c1,c1ccc([NH+]2CCNCCNCCNCC2)nc1,c1ccc(N2CCNCCNCC[NH2+]CC2)nc1	c1ccc(N2CCNCCNCCNCC2)nc1	mol34589	c1ccc(N2CCNCCNCCNCC2)nc1
12.4200000762939	QSARToolbox	1	0	C1CNCC[NH+]2CCCNCCN(C1)CC2,C1C[NH2+]CCN2CCCNCCN(C1)CC2	C1CNCCN2CCCNCCN(C1)CC2	mol34590	C1CNCCN2CCCNCCN(C1)CC2
10.0600004196167	QSARToolbox	1	0	c1ccc([C@H]2CCNCCNCCC[NH2+]CCN2)cc1,c1ccc([C@H]2CCNCC[NH2+]CCCNCCN2)cc1,c1ccc([C@H]2CC[NH2+]CCNCCCNCCN2)cc1,c1ccc([C@H]2CCNCCNCCCNCC[NH2+]2)cc1	c1ccc([C@H]2CCNCCNCCCNCCN2)cc1	mol34591	c1ccc(C2CCNCCNCCCNCCN2)cc1
11.5	QSARToolbox	1	0	c1ccc(CN2CCC[NH2+]CCNCCCNCC2)cc1,c1ccc(CN2CCCNCCNCCC[NH2+]CC2)cc1,c1ccc(C[NH+]2CCCNCCNCCCNCC2)cc1,c1ccc(CN2CCCNCC[NH2+]CCCNCC2)cc1	c1ccc(CN2CCCNCCNCCCNCC2)cc1	mol34592	c1ccc(CN2CCCNCCNCCCNCC2)cc1
11.3100004196167	QSARToolbox	1	0	c1ccc(CN2CCCNCCNCCC[NH2+]CC2)nc1,c1ccc(CN2CCCNCC[NH2+]CCCNCC2)nc1,c1ccc(CN2CCCNCCNCCCNCC2)[nH+]c1,c1ccc(C[NH+]2CCCNCCNCCCNCC2)nc1,c1ccc(CN2CCC[NH2+]CCNCCCNCC2)nc1	c1ccc(CN2CCCNCCNCCCNCC2)nc1	mol34593	c1ccc(CN2CCCNCCNCCCNCC2)nc1
9.80000019073486	QSARToolbox	1	0	c1cc2cc(c1)CNCCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCCNC2	c1cc2cc(c1)CNCCCNCCNCCCNC2	mol34594	c1cc2cc(c1)CNCCCNCCNCCCNC2
9.02000045776367	QSARToolbox	2	1	c1cc2cc(c1)C[NH2+]CCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCC[NH2+]C2,c1cc2cc(c1)C[NH2+]CCCNCC[NH2+]CCCNC2,c1cc2cc(c1)CNCCC[NH2+]CC[NH2+]CCCNC2	c1cc2cc(c1)CNCCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCCNC2	mol34594	c1cc2cc(c1)CNCCCNCCNCCCNC2
6.75	QSARToolbox	2	1	C1CNCC[NH2+]CC[NH2+]C1,C1C[NH2+]CCNCC[NH2+]C1	C1CNCC[NH2+]CCNC1,C1CNCCNCC[NH2+]C1	mol13094	C1CNCCNCCNC1
2.77999997138977	QSARToolbox	3	2	C1C[NH2+]CC[NH2+]CCOCC[NH2+]C1	C1CNCCOCC[NH2+]CC[NH2+]C1,C1C[NH2+]CCNCCOCC[NH2+]C1,C1CNCC[NH2+]CCOCC[NH2+]C1	mol34595	C1CNCCNCCOCCNC1
9.32999992370606	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCNCCNCCNC2,c1cc2cc(c1)CNCC[NH2+]CCNCCNC2	c1cc2cc(c1)CNCCNCCNCCNC2	mol34596	c1cc2cc(c1)CNCCNCCNCCNC2
10.9700002670288	QSARToolbox	1	0	c1cc2cc(c1)CNCC[NH2+]CCNCCNCCNC2,c1cc2cc(c1)CNCCNCC[NH2+]CCNCCNC2,c1cc2cc(c1)C[NH2+]CCNCCNCCNCCNC2	c1cc2cc(c1)CNCCNCCNCCNCCNC2	mol34597	c1cc2cc(c1)CNCCNCCNCCNCCNC2
9.86999988555908	QSARToolbox	1	0	c1ccc2c(c1)CNCCNCC[NH2+]CCNC2,c1ccc2c(c1)CNCCNCCNCC[NH2+]C2	c1ccc2c(c1)CNCCNCCNCCNC2	mol34598	c1ccc2c(c1)CNCCNCCNCCNC2
1.55999994277954	QSARToolbox	3	2	C1C[NH2+]CCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCN1	mol34599	C1CNCCOCCNCCN1
10.1099996566772	QSARToolbox	1	0	C1C[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CCN1	C1CNCCOCCNCCN1	mol34599	C1CNCCOCCNCCN1
7.19999980926514	QSARToolbox	4	3	C1CNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCC[NH2+]CC[NH2+]CCNCCOCCN1,C1C[NH2+]CCOCC[NH2+]CCNCC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCNCC[NH2+]CC[NH2+]CCOCCN1,C1C[NH2+]CC[NH2+]CCOCC[NH2+]CCNCC[NH2+]CCOCCN1,C1C[NH2+]CCNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCCN1	C1CNCCOCC[NH2+]CC[NH2+]CCNCCOCC[NH2+]CCN1,C1CNCCOCCNCC[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CCNCCOCC[NH2+]CCNCC[NH2+]CCOCCN1,C1CNCCOCC[NH2+]CCNCC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CCNCCOCC[NH2+]CC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCCNCCN1	mol34600	C1CNCCOCCNCCNCCNCCOCCNCCN1
9.73999977111816	QSARToolbox	3	2	c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)C[NH2+]CCNCCNC2,c1c2[nH][nH+]c1CNCCNCC[NH2+]Cc1cc([nH+][nH]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2	c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2	mol34601	c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)CNCCNCCNC2
8.89999961853027	QSARToolbox	2	1	c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2[nH+]c3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCC[NH2+]C3)cc1	c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1	mol34602	c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1
9.57999992370606	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCNCCNC2,c1cc2cc(c1)CNCC[NH2+]CCNC2	c1cc2cc(c1)CNCCNCCNC2	mol34603	c1cc2cc(c1)CNCCNCCNC2
7.71000003814697	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
4.40999984741211	QSARToolbox	0	-1	COc1ccc(/C(C)=C(\C)C(=O)O)cc1	COc1ccc(/C(C)=C(\C)C(=O)[O-])cc1	mol34604	COc1ccc(/C(C)=C(\C)C(=O)O)cc1
4.65000009536743	QSARToolbox	0	-1	COc1ccc(/C(C)=C(/C)C(=O)O)cc1	COc1ccc(/C(C)=C(/C)C(=O)[O-])cc1	mol34605	COc1ccc(/C(C)=C(/C)C(=O)O)cc1
5.55000019073486	QSARToolbox	-1	-2	COc1ccc(C(=C(CC(=O)O)C(=O)[O-])c2ccc(OC)cc2)cc1,COc1ccc(C(=C(CC(=O)[O-])C(=O)O)c2ccc(OC)cc2)cc1	COc1ccc(C(=C(CC(=O)[O-])C(=O)[O-])c2ccc(OC)cc2)cc1	mol34606	COc1ccc(C(=C(CC(=O)O)C(=O)O)c2ccc(OC)cc2)cc1
4.59999990463257	QSARToolbox	0	-1	COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)O)cc3)C2)cc1,COc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,COc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	mol34607	COc1ccc(C2=NN(c3ccccc3)C(c3ccc(C(=O)O)cc3)C2)cc1
3.70000004768372	QSARToolbox	0	-1	COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(=O)O)C2)cc1,COc1ccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1,COc1ccc(C2=N[NH+](c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1	COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1	mol34608	COc1ccc(C2=NN(c3ccccc3)C(c3ccccc3C(=O)O)C2)cc1
8.69999980926514	QSARToolbox	1	0	COc1ccc([C@H]2C[NH2+]2)cc1	COc1ccc([C@H]2CN2)cc1	mol14024	COc1ccc(C2CN2)cc1
5.44999980926514	QSARToolbox	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
10.7799997329712	QSARToolbox	0	-1	COc1ccc(C=NO)cc1	COc1ccc(C=N[O-])cc1	mol32456	COc1ccc(C=NO)cc1
2.21000003814697	QSARToolbox	1	0	COc1ccc(C=Nc2ccc(C(=O)NCC(O)=[OH+])cc2)cc1,COc1ccc(C=[NH+]c2ccc(C(=O)NCC(=O)O)cc2)cc1,COc1ccc(C=Nc2ccc(C(=[OH+])NCC(=O)O)cc2)cc1	COc1ccc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,COc1ccc(C=[NH+]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	mol34609	COc1ccc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
3.85999989509583	QSARToolbox	1	0	COc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32615	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
1.86000001430511	QSARToolbox	1	0	COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=[OH+])c3ccccc3C2=O)cc1,COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=[OH+])cc1,COc1ccc(N(C)C[C@H]([OH2+])C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1,COc1ccc([NH+](C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	mol34610	COc1ccc(N(C)CC(O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
4.59000015258789	QSARToolbox	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
3.77999997138977	QSARToolbox	0	-1	COc1ccc(N(CC(=O)O)C(N)=O)cc1	COc1ccc(N(CC(=O)[O-])C(N)=O)cc1,COc1ccc(N(CC(=O)O)C([NH-])=O)cc1	mol34611	COc1ccc(N(CC(=O)O)C(N)=O)cc1
7.25	QSARToolbox	-1	-2	COc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1,COc1ccc(N(CCC(=O)[O-])CCC(=O)O)cc1	COc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1	mol34612	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
2.97000002861023	QSARToolbox	1	0	COc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1,COc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1,COc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1	mol34612	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
9.35000038146973	QSARToolbox	1	0	COc1ccc([NH+]=CN(C)C)cc1	COc1ccc(N=CN(C)C)cc1	mol32586	COc1ccc(N=CN(C)C)cc1
1.71000003814697	QSARToolbox	2	1	COc1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2[NH3+])cc1,COc1ccc(N=[NH+]c2c(C)[nH+]n(-c3ccccc3)c2N)cc1,COc1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,COc1ccc([NH+]=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2[NH3+])cc1,COc1ccc([NH+]=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1	COc1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1	mol34613	COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1
7.30000019073486	QSARToolbox	1	0	COc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc([NH+]=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc([NH+]=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c([OH2+])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc([NH+]=Nc2c(N)nn3c(O)cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)[nH+]c23)cc1,COc1ccc([NH+]=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c(O)cc(C)[nH+]c23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)[nH+]c23)cc1	COc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1	mol34614	COc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1
4.53000020980835	QSARToolbox	1	0	COc1ccc(N=Nc2cc[nH+]cc2)cc1,COc1ccc(N=[NH+]c2ccncc2)cc1	COc1ccc(N=Nc2ccncc2)cc1	mol32602	COc1ccc(N=Nc2ccncc2)cc1
3.11999988555908	QSARToolbox	1	0	COc1ccc(P(=O)(N[NH3+])c2ccc(OC)cc2)cc1,COc1ccc(P(=[OH+])(NN)c2ccc(OC)cc2)cc1	COc1ccc(P(=O)(NN)c2ccc(OC)cc2)cc1	mol34615	COc1ccc(P(=O)(NN)c2ccc(OC)cc2)cc1
2.0	QSARToolbox	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.40000009536743	QSARToolbox	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
7.15000009536743	QSARToolbox	-1	-2	COc1ccc(P(=O)([O-])O)cc1	COc1ccc(P(=O)([O-])[O-])cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
5.69999980926514	QSARToolbox	0	-1	COc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1	COc1ccc(P2(=O)[N-]C(=O)N(C)C(=O)N2)cc1	mol34616	COc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1
11.5299997329712	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
8.65999984741211	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
3.60999989509583	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1,COc1ccc(S(=O)(=O)c2ccc([NH3+])cc2C(=O)[O-])cc1	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)[O-])cc1	mol34617	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1
2.04999995231628	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34618	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
4.61999988555908	QSARToolbox	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13355	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
1.75	QSARToolbox	0	-1	COc1ccc([P@@H](=O)O)cc1	COc1ccc([P@@H](=O)[O-])cc1	mol2238	COc1ccc([P@@H](=O)O)cc1
2.34999990463257	QSARToolbox	0	-1	COc1ccc([P@@H](=O)O)cc1	COc1ccc([P@@H](=O)[O-])cc1	mol2238	COc1ccc([P@@H](=O)O)cc1
5.05000019073486	QSARToolbox	0	-1	COc1ccc([Se@@](=O)O)cc1	COc1ccc([Se@@](=O)[O-])cc1	mol34619	COc1ccc([Se](=O)O)cc1
4.03000020980835	QSARToolbox	0	-1	COc1ccc(/C=C\C(=O)O)cc1	COc1ccc(/C=C\C(=O)[O-])cc1	mol13859	COc1ccc(/C=C\C(=O)O)cc1
1.96000003814697	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)C(=O)O)cc1	COc1ccc(/C=C/C(=O)C(=O)[O-])cc1	mol34620	COc1ccc(/C=C/C(=O)C(=O)O)cc1
6.90000009536743	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2O)cc1	COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)cc2O)cc1	mol34621	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2O)cc1
8.17000007629395	QSARToolbox	0	-1	COc1ccc(/C=C/C(O)=C(\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(/C=C/C([O-])=C(\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,[CH2-]C(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)\C=C\c1ccc(OC)cc1	mol34622	COc1ccc(/C=C/C(O)=C(C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
1.61000001430511	QSARToolbox	1	0	COc1ccc(/C=N/NC(=[OH+])c2ccncc2)cc1,COc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1,COc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1	COc1ccc(/C=N/NC(=O)c2ccncc2)cc1	mol34623	COc1ccc(/C=N/NC(=O)c2ccncc2)cc1
10.9200000762939	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
11.0500001907349	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
11.1599998474121	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
3.39000010490417	QSARToolbox	2	1	COc1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,COc1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,COc1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,COc1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1	COc1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1	mol15168	COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1
7.30000019073486	QSARToolbox	-1	-2	COc1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,COc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	COc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol34624	COc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
4.34999990463257	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1C	COc1ccc(C(=O)[O-])cc1C	mol10883	COc1ccc(C(=O)O)cc1C
2.25	QSARToolbox	0	-1	COc1ccc(P(=O)(O)O)cc1Cl	COc1ccc(P(=O)([O-])O)cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
6.69999980926514	QSARToolbox	-1	-2	COc1ccc(P(=O)([O-])O)cc1Cl	COc1ccc(P(=O)([O-])[O-])cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
6.80000019073486	QSARToolbox	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1O	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
3.47000002861023	QSARToolbox	0	-1	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1OC,COc1ccc(C(=O)O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1OC	mol34625	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
8.84000015258789	QSARToolbox	0	-1	COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC	COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C[C@@H]2O)cc1OC,COc1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1OC,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1OC	mol34626	COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC
7.48000001907349	QSARToolbox	0	-1	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC	COc1ccc(/C=N/[N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC	mol34627	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC
10.0600004196167	QSARToolbox	0	-1	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	COc1ccc(/C=N/[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	mol34628	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
1.3400000333786	QSARToolbox	2	1	COc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	COc1ccc([C@@H]2CCCN2C)c[nH+]1,COc1ccc([C@@H]2CCC[NH+]2C)cn1	mol13404	COc1ccc(C2CCCN2C)cn1
9.5	QSARToolbox	1	0	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3	mol34631	COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
10.1000003814697	QSARToolbox	-1	-2	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],COc1ccc2c(c1)O[C-]([O-])C(=O)N2O,COc1ccc2c(c1)O[C-](O)C(=O)N2[O-]	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
6.92000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
12.460000038147	QSARToolbox	0	-1	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34632	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.03999996185303	QSARToolbox	1	0	COc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,COc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol34632	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
10.1099996566772	QSARToolbox	0	-1	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)[N-]2,COc1ccc2c(c1)S(=O)(=O)N=C([N-]C(C)C)N2	mol34633	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2
1.92999994754791	QSARToolbox	2	1	COc1ccc2c(c1)[NH2+]CC[NH2+]2	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	mol4681	COc1ccc2c(c1)NCCN2
4.42000007629395	QSARToolbox	0	-1	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)O	COc1ccc2c(c1C)CC[C@@](C)(C(=O)[O-])[C@@H]2CC(=O)O,COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)[O-]	mol34634	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)O
4.36999988555908	QSARToolbox	0	-1	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)O	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)[O-],COc1ccc2c(c1C)CC[C@@](C)(C(=O)[O-])[C@H]2CC(=O)O	mol34635	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)O
9.69999980926514	QSARToolbox	-1	-2	COc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1	COc1ccc2[n-]c(C)c(C3(c4c(C)[n-]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1	mol34636	COc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1
6.65000009536743	QSARToolbox	2	1	COc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,COc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,COc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	COc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,COc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,COc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol34637	COc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.42000007629395	QSARToolbox	1	0	COc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,COc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,COc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	COc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol34638	COc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
6.88000011444092	QSARToolbox	-1	-2	COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	mol34639	COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
4.90999984741211	QSARToolbox	0	-1	COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3[NH2+]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1	COc1ccc2[n-]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1	mol34640	COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
4.78999996185303	QSARToolbox	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
9.39000034332275	QSARToolbox	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14516	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1
6.63000011444092	QSARToolbox	1	0	c1ncc2c([nH+]1)NCCN2,c1ncc2c(n1)NCC[NH2+]2,c1nc2c(c[nH+]1)NCCN2,c1ncc2c(n1)[NH2+]CCN2	c1ncc2c(n1)NCCN2	mol4836	c1ncc2c(n1)NCCN2
7.03999996185303	QSARToolbox	1	0	C1CO[C@H](CN2CCOCCOCC[NH+](C[C@@H]3CCCO3)CCOCCOCC2)C1	C1CO[C@H](CN2CCOCCOCCN(C[C@@H]3CCCO3)CCOCCOCC2)C1	mol34641	C1COC(CN2CCOCCOCCN(CC3CCCO3)CCOCCOCC2)C1
9.6899995803833	QSARToolbox	1	0	c1ccc([C@@H]2COCCN3CCOCCOCC[NH+](CCOCCOCC3)CCO2)cc1,c1ccc([C@@H]2COCC[NH+]3CCOCCOCCN(CCOCCOCC3)CCO2)cc1	c1ccc([C@@H]2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1	mol34642	c1ccc(C2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1
10.1000003814697	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CC[NH2+]CCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1
9.35000038146973	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CC[NH2+]CCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1
6.80000019073486	QSARToolbox	2	1	C1COCC[NH2+]CCSCC[NH2+]1	C1COCC[NH2+]CCSCCN1	mol34644	C1COCCNCCSCCN1
8.48999977111816	QSARToolbox	1	0	c1c2n[nH]c1CNCCOCC[NH2+]Cc1cc([nH]n1)CNCCOCCNC2,c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)C[NH2+]CCOCCNC2,c1c2n[nH]c1CNCCOCCNCc1cc([nH][nH+]1)CNCCOCCNC2	c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2	mol34645	c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2
8.73999977111816	QSARToolbox	2	1	c1ccc(Cn2nc3cc2C[NH2+]CCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2[nH+]c3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)C[NH2+]CCOCCNC3)cc1	c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCOCCNC3)cc1	mol34646	c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)CNCCOCCNC3)cc1
9.61999988555908	QSARToolbox	2	1	c1cc2ccc3ccc4[nH+]c3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2[nH+]1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)C[NH2+]CCOCCNC4,c1cc2ccc3ccc4[nH+]c3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)C[NH2+]CCOCCNC4	c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4	mol34647	c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)CNCCOCCNC4
7.40000009536743	QSARToolbox	1	0	C1COCCOCCC[NH+]2CCOCCOCCN(C1)CCOCCOCC2	C1COCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2	mol34648	C1COCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2
7.28999996185303	QSARToolbox	1	0	C1COCCOCCOCCC[NH+]2CCOCCOCCN(C1)CCOCCOCC2	C1COCCOCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2	mol34649	C1COCCOCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2
3.35999989509583	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol34650	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
3.74000000953674	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1	mol34651	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1
3.70000004768372	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1	mol34652	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1
3.70000004768372	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2	mol31887	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2
3.52999997138977	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol34653	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2
4.25	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOC3)cc1	mol34654	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOC3)cc1
3.97000002861023	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOC3)cc1	mol34655	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOC3)cc1
4.15999984741211	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOC2	mol34656	c1cc2nc(c1)COCCOCCOCCOCCOCCOC2
3.95000004768372	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOC2	mol34657	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOC2
5.11999988555908	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOC3)cc1	mol34658	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOC3)cc1
4.88000011444092	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOC2	mol34659	c1cc2nc(c1)COCCOCCOCCOC2
4.94999980926514	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOC2	mol34660	c1cc2nc(c1)COCCOCCOCCOCCOC2
9.55000019073486	QSARToolbox	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.60000038146973	QSARToolbox	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
5.19999980926514	QSARToolbox	1	0	c1ccc([C@H]2[NH2+]CCS2)cc1	c1ccc([C@H]2NCCS2)cc1	mol14007	c1ccc(C2NCCS2)cc1
7.42999982833862	QSARToolbox	3	2	c1cc2[nH+]c(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)CNCCSCC[NH2+]C2,c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2	c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc(n1)C[NH2+]CCSCCNC2,c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)CNCCSCCNC2,c1cc2[nH+]c(c1)CNCCSCCNCc1cccc([nH+]1)CNCCSCCNC2	mol34661	c1cc2nc(c1)CNCCSCCNCc1cccc(n1)CNCCSCCNC2
8.72999954223633	QSARToolbox	1	0	C1CSCCOCCSCC[NH2+]1	C1CSCCOCCSCCN1	mol34662	C1CSCCOCCSCCN1
8.10000038146973	QSARToolbox	1	0	C1CSCCSCC[NH2+]CCSCCSC1	C1CSCCSCCNCCSCCSC1	mol34663	C1CSCCSCCNCCSCCSC1
5.78000020980835	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCC3	mol15131	c1cnc2c(c1)ccc1c3c(cnc12)CCC3
7.5	QSARToolbox	1	0	c1ccc(COc2noc3c2C[NH2+]CC3)cc1,c1ccc(COc2[nH+]oc3c2CNCC3)cc1	c1ccc(COc2noc3c2CNCC3)cc1	mol20597	c1ccc(COc2noc3c2CNCC3)cc1
6.46999979019165	QSARToolbox	1	0	c1ccc([C@@H]2C[NH2+]2)cc1	c1ccc([C@@H]2CN2)cc1	mol13532	c1ccc(C2CN2)cc1
3.48000001907349	QSARToolbox	1	0	c1ccc(C2=[NH+]c3ccccc3CO2)cc1	c1ccc(C2=Nc3ccccc3CO2)cc1	mol14513	c1ccc(C2=Nc3ccccc3CO2)cc1
6.09999990463257	QSARToolbox	0	-1	C=CCC1(CC=C)SC(=O)NC1=O	C=CCC1(CC=C)SC(=O)[N-]C1=O	mol13935	C=CCC1(CC=C)SC(=O)NC1=O
7.21000003814697	QSARToolbox	0	-1	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	C=CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11976	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
8.18000030517578	QSARToolbox	2	1	C=CC[NH2+]CCC[NH2+]CC=C	C=CCNCCC[NH2+]CC=C	mol14053	C=CCNCCCNCC=C
7.5	QSARToolbox	1	0	C=CCOc1[nH+]oc2c1CNCC2,C=CCOc1noc2c1C[NH2+]CC2	C=CCOc1noc2c1CNCC2	mol20586	C=CCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	CC#CCOc1[nH+]oc2c1CNCC2,CC#CCOc1noc2c1C[NH2+]CC2	CC#CCOc1noc2c1CNCC2	mol20596	CC#CCOc1noc2c1CNCC2
4.19999980926514	QSARToolbox	0	-1	CC#C/C=C/C(=O)O	CC#C/C=C/C(=O)[O-]	mol9536	CC#C/C=C/C(=O)O
9.61999988555908	QSARToolbox	1	0	C=C(C)C(=O)OCCC[NH3+]	C=C(C)C(=O)OCCCN	mol13125	C=C(C)C(=O)OCCCN
6.92999982833862	QSARToolbox	1	0	C=CC[NH+](CC=C)CCOC(=O)C(=C)C	C=CCN(CC=C)CCOC(=O)C(=C)C	mol14283	C=CCN(CC=C)CCOC(=O)C(=C)C
7.07000017166138	QSARToolbox	1	0	C=CC[NH+](CC=C)CCOC(=O)C(=C)C	C=CCN(CC=C)CCOC(=O)C(=C)C	mol14283	C=CCN(CC=C)CCOC(=O)C(=C)C
3.42000007629395	QSARToolbox	0	-1	C=C(C)[C@](C)(C(N)=O)C(=O)O	C=C(C)[C@](C)(C(N)=O)C(=O)[O-]	mol14079	C=C(C)C(C)(C(N)=O)C(=O)O
8.0	QSARToolbox	0	-1	C=C(C)[C](N)O	""	mol34667	C=C(C)[C](N)O
10.6000003814697	QSARToolbox	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
10.5200004577637	QSARToolbox	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
13.3999996185303	QSARToolbox	-1	-2	CC(=N[N-]C(=O)NN=C(C)c1ccccn1)c1ccccn1	CC(=N[N-]C(=O)[N-]N=C(C)c1ccccn1)c1ccccn1	mol34668	CC(=NNC(=O)NN=C(C)c1ccccn1)c1ccccn1
1.5900000333786	QSARToolbox	1	0	CC(=[NH+]NC(=O)c1cc[nH+]cc1)C(=O)[O-],CC(=NNC(=O)c1ccncc1)C(O)=[OH+],CC(=NNC(=[OH+])c1ccncc1)C(=O)O,CC(=[NH+]NC(=O)c1ccncc1)C(=O)O,CC(=NNC(=O)c1cc[nH+]cc1)C(=O)O	CC(=NNC(=O)c1cc[nH+]cc1)C(=O)[O-],CC(=[NH+]NC(=O)c1ccncc1)C(=O)[O-],CC(=NNC(=O)c1ccncc1)C(=O)O	mol34669	CC(=NNC(=O)c1ccncc1)C(=O)O
10.5	QSARToolbox	-1	-2	CC(=N[N-]C(=S)NN=C(C)c1ccccn1)c1ccccn1	CC(=N[N-]C(=S)[N-]N=C(C)c1ccccn1)c1ccccn1	mol34670	CC(=NNC(=S)NN=C(C)c1ccccn1)c1ccccn1
8.80000019073486	QSARToolbox	1	0	CC(C#[N+]O)=NO,CC(C#[N+][O-])=[NH+]O	CC(C#[N+]O)=N[O-],CC(C#[N+][O-])=NO	mol15962	CC(C#[N+][O-])=NO
10.7200002670288	QSARToolbox	-1	-2	CC(=NO)C(=NO)C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=NO)C(=O)NCc1ccccc1,CC(=NO)C(=N[O-])C(=O)NCc1ccccc1	CC(=NO)C(=N[O-])C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=NO)C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=N[O-])C(=O)NCc1ccccc1	mol34671	CC(=NO)C(=NO)C(=O)NCc1ccccc1
7.48000001907349	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1ccc(Cl)cc1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1ccc(Cl)cc1,CC(=NO)C(=NO)C(=O)Nc1ccc(Cl)cc1	CC(=N[O-])C(=NO)C(=O)Nc1ccc(Cl)cc1,CC(=NO)C(=NO)C(=O)[N-]c1ccc(Cl)cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc(Cl)cc1	mol34672	CC(=NO)C(=NO)C(=O)Nc1ccc(Cl)cc1
7.8899998664856	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=NO)C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	CC(=NO)C(=NO)C(=O)[N-]c1ccc([N+](=O)[O-])cc1,CC(=N[O-])C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol34673	CC(=NO)C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1
7.30000019073486	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1cccc(Cl)c1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1cccc(Cl)c1,CC(=NO)C(=NO)C(=O)Nc1cccc(Cl)c1	CC(=NO)C(=NO)C(=O)[N-]c1cccc(Cl)c1,CC(=NO)C(=N[O-])C(=O)Nc1cccc(Cl)c1,CC(=N[O-])C(=NO)C(=O)Nc1cccc(Cl)c1	mol34674	CC(=NO)C(=NO)C(=O)Nc1cccc(Cl)c1
8.55000019073486	QSARToolbox	0	-1	CC(=NO)C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=N[O-])C(=[NH+]O)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1cccc([N+](=O)[O-])c1	CC(=NO)C(=N[O-])C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=N[O-])C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=NO)C(=NO)C(=O)[N-]c1cccc([N+](=O)[O-])c1	mol34675	CC(=NO)C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1
10.4899997711182	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccccc1,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1,CC(=NO)C(=N[O-])C(=O)Nc1ccccc1	CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1,CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1	mol34676	CC(=NO)C(=NO)C(=O)Nc1ccccc1
8.98999977111816	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccccc1Cl,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1Cl,CC(=NO)C(=N[O-])C(=O)Nc1ccccc1Cl	CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1Cl,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1Cl,CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1Cl	mol34677	CC(=NO)C(=NO)C(=O)Nc1ccccc1Cl
8.35000038146973	QSARToolbox	0	-1	CC(=NO)c1ccc(O)cc1O,CC(=[NH+]O)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc(O)cc1[O-]	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
12.539999961853	QSARToolbox	0	-1	CC(=Nc1ccccc1)c1ccccc1O,CC(=[NH+]c1ccccc1)c1ccccc1[O-]	CC(=Nc1ccccc1)c1ccccc1[O-]	mol34678	CC(=Nc1ccccc1)c1ccccc1O
4.6399998664856	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
4.96000003814697	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
9.9399995803833	QSARToolbox	0	-1	CC(=O)C(=NNc1ccc(Br)cc1)C(C)=O	[CH2-]C(=O)C(=NNc1ccc(Br)cc1)C(C)=O,CC(=O)C(=N[N-]c1ccc(Br)cc1)C(C)=O	mol34679	CC(=O)C(=NNc1ccc(Br)cc1)C(C)=O
10.1899995803833	QSARToolbox	0	-1	CC(=O)C(=NNc1ccc(C)cc1)C(C)=O	[CH2-]C(=O)C(=NNc1ccc(C)cc1)C(C)=O,CC(=O)C(=N[N-]c1ccc(C)cc1)C(C)=O	mol34680	CC(=O)C(=NNc1ccc(C)cc1)C(C)=O
10.1400003433228	QSARToolbox	0	-1	CC(=O)C(=NNc1cccc(C)c1)C(C)=O	CC(=O)C(=N[N-]c1cccc(C)c1)C(C)=O,[CH2-]C(=O)C(=NNc1cccc(C)c1)C(C)=O	mol34681	CC(=O)C(=NNc1cccc(C)c1)C(C)=O
10.0900001525879	QSARToolbox	0	-1	CC(=O)C(=NNc1cccc(Cl)c1)C(C)=O	[CH2-]C(=O)C(=NNc1cccc(Cl)c1)C(C)=O,CC(=O)C(=N[N-]c1cccc(Cl)c1)C(C)=O	mol34682	CC(=O)C(=NNc1cccc(Cl)c1)C(C)=O
6.40000009536743	QSARToolbox	0	-1	CC(=O)C(=O)NO	CC(=O)C(=O)N[O-],[CH2-]C(=O)C(=O)NO,CC(=O)C(=O)[N-]O	mol34683	CC(=O)C(=O)NO
7.75	QSARToolbox	0	-1	CC(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1	[CH2-]C(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1,CC(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C([O-])/C=C/c1ccccc1	mol34684	CC(=O)C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1
6.82999992370606	QSARToolbox	1	0	CC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1320	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.23000001907349	QSARToolbox	1	0	CC(=O)[C@@H](C[NH+]1CCOCC1)c1ccccc1	CC(=O)[C@@H](CN1CCOCC1)c1ccccc1	mol3941	CC(=O)C(CN1CCOCC1)c1ccccc1
9.53999996185303	QSARToolbox	0	-1	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O,CC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15254	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
7.90000009536743	QSARToolbox	0	-1	CC(=O)C(Cl)=NO	CC(=O)C(Cl)=N[O-]	mol15988	CC(=O)C(Cl)=NO
5.19999980926514	QSARToolbox	1	0	CC(=O)[C@@H]([NH3+])C(=O)OCc1ccccc1	CC(=O)[C@@H](N)C(=O)OCc1ccccc1	mol11593	CC(=O)C(N)C(=O)OCc1ccccc1
13.5	QSARToolbox	0	-1	CC(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCCCC1,CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)[NH+]1CCCCC1	[CH2-]/C(O)=C(\C(C)=O)[C@H](c1ccccc1)N1CCCCC1,CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)N1CCCCC1,[CH2-]C(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCCCC1	mol34686	CC(=O)/C(=C(\C)O)C(c1ccccc1)N1CCCCC1
11.2600002288818	QSARToolbox	0	-1	CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)[NH+]1CCOCC1,CC(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCOCC1	CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)N1CCOCC1,[CH2-]C(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCOCC1,[CH2-]/C(O)=C(\C(C)=O)[C@H](c1ccccc1)N1CCOCC1	mol34687	CC(=O)/C(=C(\C)O)C(c1ccccc1)N1CCOCC1
8.85000038146973	QSARToolbox	0	-1	CC(=O)/C(=N/O)c1ccccc1	[CH2-]C(=O)/C(=N/O)c1ccccc1,CC(=O)/C(=N/[O-])c1ccccc1	mol31559	CC(=O)/C(=N/O)c1ccccc1
5.0	QSARToolbox	-1	-2	[CH2-]C(=O)C1=C(O)C(C)(C)C(O)=C(C(C)=O)C1=O,CC(=O)C1=C([O-])C(C)(C)C(O)=C(C(C)=O)C1=O	[CH2-]C(=O)C1=C(O)C(C)(C)C([O-])=C(C(C)=O)C1=O,[CH2-]C(=O)C1=C([O-])C(C)(C)C(O)=C(C(C)=O)C1=O,CC(=O)C1=C([O-])C(C)(C)C([O-])=C(C(C)=O)C1=O,[CH2-]C(=O)C1=C(O)C(C)(C)C(O)=C(C([CH2-])=O)C1=O	mol34688	CC(=O)C1=C(O)C(C)(C)C(O)=C(C(C)=O)C1=O
4.66958999633789	QSARToolbox	0	-1	CC(=O)C1=C(O)CCC1=O	CC(=O)C1=C(O)[CH-]CC1=O,CC(=O)C1=C([O-])CCC1=O,CC(=O)C1=C(O)C[CH-]C1=O,[CH2-]C(=O)C1=C(O)CCC1=O	mol34689	CC(=O)C1=C(O)CCC1=O
5.70114994049072	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1=O	CC(=O)C1=C(O)CC[CH-]C1=O,CC(=O)C1=C([O-])CCCC1=O,CC(=O)C1=C(O)[CH-]CCC1=O,[CH2-]C(=O)C1=C(O)CCCC1=O	mol34690	CC(=O)C1=C(O)CCCC1=O
11.1599998474121	QSARToolbox	0	-1	CC(=O)C=C(O)C=Cc1ccccc1	CC(=O)C=C([O-])C=Cc1ccccc1,[CH2-]C(=O)C=C(O)C=Cc1ccccc1	mol34692	CC(=O)C=C(O)C=Cc1ccccc1
9.71000003814697	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1ccc(Br)cc1,CC(=O)C=C([O-])[NH2+]c1ccc(Br)cc1	[CH2-]C(=O)C=C(O)Nc1ccc(Br)cc1,CC(=O)C=C([O-])Nc1ccc(Br)cc1,CC(=O)C=C(O)[N-]c1ccc(Br)cc1	mol34693	CC(=O)C=C(O)Nc1ccc(Br)cc1
10.1499996185303	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1ccc(C)cc1,CC(=O)C=C([O-])[NH2+]c1ccc(C)cc1	CC(=O)C=C(O)[N-]c1ccc(C)cc1,CC(=O)C=C([O-])Nc1ccc(C)cc1,[CH2-]C(=O)C=C(O)Nc1ccc(C)cc1	mol34694	CC(=O)C=C(O)Nc1ccc(C)cc1
9.65999984741211	QSARToolbox	0	-1	CC(=O)C=C([O-])[NH2+]c1ccc(Cl)cc1,CC(=O)C=C(O)Nc1ccc(Cl)cc1	CC(=O)C=C([O-])Nc1ccc(Cl)cc1,[CH2-]C(=O)C=C(O)Nc1ccc(Cl)cc1,CC(=O)C=C(O)[N-]c1ccc(Cl)cc1	mol34695	CC(=O)C=C(O)Nc1ccc(Cl)cc1
10.0	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1cccc(C)c1,CC(=O)C=C([O-])[NH2+]c1cccc(C)c1	CC(=O)C=C(O)[N-]c1cccc(C)c1,[CH2-]C(=O)C=C(O)Nc1cccc(C)c1,CC(=O)C=C([O-])Nc1cccc(C)c1	mol34696	CC(=O)C=C(O)Nc1cccc(C)c1
9.9399995803833	QSARToolbox	0	-1	CC(=O)C=C([O-])[NH2+]c1ccccc1,CC(=O)C=C(O)Nc1ccccc1	[CH2-]C(=O)C=C(O)Nc1ccccc1,CC(=O)C=C([O-])Nc1ccccc1,CC(=O)C=C(O)[N-]c1ccccc1	mol34697	CC(=O)C=C(O)Nc1ccccc1
11.1499996185303	QSARToolbox	0	-1	CC(=O)C=C(O)c1ccccc1	[CH2-]C(=O)C=C(O)c1ccccc1,CC(=O)C=C([O-])c1ccccc1	mol34698	CC(=O)C=C(O)c1ccccc1
7.28999996185303	QSARToolbox	0	-1	CC(=O)C=C([S-])[NH2+]c1ccc(Br)cc1,CC(=O)C=C(S)Nc1ccc(Br)cc1,CC(=[OH+])C=C([S-])Nc1ccc(Br)cc1	[CH2-]C(=O)C=C(S)Nc1ccc(Br)cc1,CC(=O)C=C([S-])Nc1ccc(Br)cc1,CC(=O)C=C(S)[N-]c1ccc(Br)cc1	mol34699	CC(=O)C=C(S)Nc1ccc(Br)cc1
7.65000009536743	QSARToolbox	0	-1	CC(=[OH+])C=C([S-])Nc1ccc(C)cc1,CC(=O)C=C([S-])[NH2+]c1ccc(C)cc1,CC(=O)C=C(S)Nc1ccc(C)cc1	[CH2-]C(=O)C=C(S)Nc1ccc(C)cc1,CC(=O)C=C([S-])Nc1ccc(C)cc1,CC(=O)C=C(S)[N-]c1ccc(C)cc1	mol34700	CC(=O)C=C(S)Nc1ccc(C)cc1
7.21999979019165	QSARToolbox	0	-1	CC(=O)C=C(S)Nc1ccc(Cl)cc1,CC(=O)C=C([S-])[NH2+]c1ccc(Cl)cc1,CC(=[OH+])C=C([S-])Nc1ccc(Cl)cc1	CC(=O)C=C([S-])Nc1ccc(Cl)cc1,[CH2-]C(=O)C=C(S)Nc1ccc(Cl)cc1,CC(=O)C=C(S)[N-]c1ccc(Cl)cc1	mol34701	CC(=O)C=C(S)Nc1ccc(Cl)cc1
7.55999994277954	QSARToolbox	0	-1	CC(=[OH+])C=C([S-])Nc1cccc(C)c1,CC(=O)C=C(S)Nc1cccc(C)c1,CC(=O)C=C([S-])[NH2+]c1cccc(C)c1	CC(=O)C=C([S-])Nc1cccc(C)c1,[CH2-]C(=O)C=C(S)Nc1cccc(C)c1,CC(=O)C=C(S)[N-]c1cccc(C)c1	mol34702	CC(=O)C=C(S)Nc1cccc(C)c1
7.5	QSARToolbox	0	-1	CC(=O)C=C([S-])[NH2+]c1ccccc1,CC(=O)C=C(S)Nc1ccccc1,CC(=[OH+])C=C([S-])Nc1ccccc1	[CH2-]C(=O)C=C(S)Nc1ccccc1,CC(=O)C=C([S-])Nc1ccccc1,CC(=O)C=C(S)[N-]c1ccccc1	mol34703	CC(=O)C=C(S)Nc1ccccc1
6.44999980926514	QSARToolbox	1	0	CC(=O)CC(=O)C1=NC(C)(C)[NH+]([O])C1(C)C,CC(=O)CC(=[OH+])C1=NC(C)(C)N([O])C1(C)C,CC(=O)CC(=O)C1=[NH+]C(C)(C)N([O])C1(C)C,CC(=[OH+])CC(=O)C1=NC(C)(C)N([O])C1(C)C	CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C	mol34704	CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C
8.72999954223633	QSARToolbox	0	-1	CC(=O)CC(=S)Nc1ccc(C)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(C)cc1,CC(=O)[CH-]C(=S)Nc1ccc(C)cc1,CC(=O)CC(=S)[N-]c1ccc(C)cc1	mol13287	CC(=O)CC(=S)Nc1ccc(C)cc1
8.43000030517578	QSARToolbox	0	-1	[CH2-]C(=O)CC(=[SH+])Nc1ccc(Cl)cc1,CC(=O)CC(=S)Nc1ccc(Cl)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(Cl)cc1,CC(=O)[CH-]C(=S)Nc1ccc(Cl)cc1,CC(=O)CC(=S)[N-]c1ccc(Cl)cc1	mol34705	CC(=O)CC(=S)Nc1ccc(Cl)cc1
8.57999992370606	QSARToolbox	0	-1	CC(=O)CC(=S)Nc1ccccc1	[CH2-]C(=O)CC(=S)Nc1ccccc1,CC(=O)[CH-]C(=S)Nc1ccccc1,CC(=O)CC(=S)[N-]c1ccccc1	mol13951	CC(=O)CC(=S)Nc1ccccc1
12.1899995803833	QSARToolbox	0	-1	CC(=O)C[C@](O)(c1ccccc1)C(F)(F)F	[CH2-]C(=O)C[C@](O)(c1ccccc1)C(F)(F)F,CC(=O)C[C@]([O-])(c1ccccc1)C(F)(F)F,CC(=O)[CH-][C@](O)(c1ccccc1)C(F)(F)F	mol34706	CC(=O)CC(O)(c1ccccc1)C(F)(F)F
2.61999988555908	QSARToolbox	0	-1	CC(=O)CN(CC(=O)O)CC(=O)O,CC(=O)C[NH+](CC(=O)[O-])CC(=O)O	[CH2-]C(=O)CN(CC(=O)O)CC(=O)O,CC(=O)[CH-]N(CC(=O)O)CC(=O)O,CC(=O)CN(CC(=O)[O-])CC(=O)O,CC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol34708	CC(=O)CN(CC(=O)O)CC(=O)O
6.30000019073486	QSARToolbox	-1	-2	CC(=O)[CH-]P(=O)(O)O,[CH2-]C(=O)CP(=O)(O)O,CC(=O)CP(=O)([O-])O	[CH2-]C(=O)CP(=O)([O-])O,[CH2-]C(=O)[CH-]P(=O)(O)O,CC(=O)CP(=O)([O-])[O-],CC(=O)[CH-]P(=O)([O-])O	mol34709	CC(=O)CP(=O)(O)O
1.20000004768372	QSARToolbox	0	-1	CC(=O)CP(=O)(O)O	CC(=O)[CH-]P(=O)(O)O,[CH2-]C(=O)CP(=O)(O)O,CC(=O)CP(=O)([O-])O	mol34709	CC(=O)CP(=O)(O)O
8.55000019073486	QSARToolbox	-1	-2	CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1	CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1	mol34710	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1
8.55000019073486	QSARToolbox	-1	-2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O	mol34711	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O
8.53999996185303	QSARToolbox	-1	-2	CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O	mol34712	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O
2.15000009536743	QSARToolbox	1	0	CC(=O)N1CCN(C(C)=O)c2c1nc[nH+]c2C,CC(=O)N1CCN(C(C)=O)c2c(C)nc[nH+]c21	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21	mol4752	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21
6.40000009536743	QSARToolbox	1	0	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CC[NH+](c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol17900	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
5.59999990463257	QSARToolbox	1	0	CC(=O)N1CC[NH+](c2ccccn2)CC1,CC(=[OH+])N1CCN(c2ccccn2)CC1,CC(=O)N1CCN(c2cccc[nH+]2)CC1	CC(=O)N1CCN(c2ccccn2)CC1	mol34713	CC(=O)N1CCN(c2ccccn2)CC1
5.48999977111816	QSARToolbox	1	0	CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21,CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21,CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21	mol4705	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21
5.26000022888184	QSARToolbox	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
2.23000001907349	QSARToolbox	0	-1	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)O	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)[O-]	mol34714	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)O
2.5	QSARToolbox	0	-1	CC(=O)N1C[S@@+](O)C[C@H]1C(=O)[O-],CC(=O)N1C[S@@+]([O-])C[C@H]1C(=O)O	CC(=O)N1C[S@@+]([O-])C[C@H]1C(=O)[O-]	mol34715	CC(=O)N1C[S+]([O-])C[C@H]1C(=O)O
2.92000007629395	QSARToolbox	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol34716	CC(=O)N1CSC[C@H]1C(=O)O
4.34999990463257	QSARToolbox	0	-1	CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
2.79999995231628	QSARToolbox	1	0	CC(=O)N[C@@H](C(O)=[OH+])c1ccc(F)cc1,CC(=[OH+])N[C@@H](C(=O)O)c1ccc(F)cc1	CC(=O)N[C@@H](C(=O)O)c1ccc(F)cc1	mol34718	CC(=O)NC(C(=O)O)c1ccc(F)cc1
3.19000005722046	QSARToolbox	0	-1	CC(=O)N[C@H](CC(=O)O)C(=O)O	CC(=O)N[C@H](CC(=O)O)C(=O)[O-],CC(=O)[N-][C@H](CC(=O)O)C(=O)O,CC(=O)N[C@H](CC(=O)[O-])C(=O)O	mol34719	CC(=O)NC(CC(=O)O)C(=O)O
6.88000011444092	QSARToolbox	-1	-2	CC(=O)[N-][C@H](Cc1ccccc1)P(=O)(O)O,CC(=O)N[C-](Cc1ccccc1)P(=O)(O)O,CC(=O)N[C@H](Cc1ccccc1)P(=O)([O-])O	CC(=O)N[C-](Cc1ccccc1)P(=O)([O-])O,CC(=O)N[C@H](Cc1ccccc1)P(=O)([O-])[O-],CC(=O)[N-][C@H](Cc1ccccc1)P(=O)([O-])O,CC(=O)[N-][C-](Cc1ccccc1)P(=O)(O)O	mol34720	CC(=O)NC(Cc1ccccc1)P(=O)(O)O
14.0299997329712	QSARToolbox	-1	-2	CC(=O)N[C@H]([O-])C(Cl)(Cl)Cl,CC(=O)[N-][C@H](O)C(Cl)(Cl)Cl	CC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol34721	CC(=O)NC(O)C(Cl)(Cl)Cl
6.51999998092651	QSARToolbox	-1	-2	CC(=O)N[C-](c1ccccc1)P(=O)(O)O,CC(=O)N[C@@H](c1ccccc1)P(=O)([O-])O,CC(=O)[N-][C@@H](c1ccccc1)P(=O)(O)O	CC(=O)N[C-](c1ccccc1)P(=O)([O-])O,CC(=O)N[C@@H](c1ccccc1)P(=O)([O-])[O-],CC(=O)[N-][C-](c1ccccc1)P(=O)(O)O,CC(=O)[N-][C@@H](c1ccccc1)P(=O)([O-])O	mol34722	CC(=O)NC(c1ccccc1)P(=O)(O)O
8.17000007629395	QSARToolbox	-1	-2	CC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-],CC(=O)NCCN(CC(=O)[O-])CC(=O)O,CC(=O)[N-]CCN(CC(=O)O)CC(=O)O	CC(=O)[N-]CCN(CC(=O)[O-])CC(=O)O,CC(=O)NCCN(CC(=O)[O-])CC(=O)[O-]	mol34723	CC(=O)NCCN(CC(=O)O)CC(=O)O
11.6999998092651	QSARToolbox	-1	-2	[CH2-]C(=O)[C@@H](C#N)C(=O)SCCNC(C)=O,CC(=O)NCCSC(=O)[C-](C#N)C(C)=O,CC(=O)[N-]CCSC(=O)[C@H](C#N)C(C)=O	[CH2-]C(=O)[C@@H](C#N)C(=O)SCC[N-]C(C)=O,[CH2-]C(=O)[C-](C#N)C(=O)SCCNC(C)=O,CC(=O)[N-]CCSC(=O)[C-](C#N)C(C)=O	mol34724	CC(=O)NCCSC(=O)C(C#N)C(C)=O
9.0	QSARToolbox	0	-1	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1[O-]	mol14870	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O
11.8000001907349	QSARToolbox	0	-1	CC(=O)NN1C(=O)c2ccccc2C1=O	CC(=O)[N-]N1C(=O)c2ccccc2C1=O	mol34725	CC(=O)NN1C(=O)c2ccccc2C1=O
9.31999969482422	QSARToolbox	-1	-2	CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,CC(=O)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1	CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1	mol34726	CC(=O)NS(=O)(=O)c1ccc(N=NC2SC(=S)N(Nc3ccccc3)C2=O)cc1
3.09999990463257	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)O,CC(=O)NS(=O)(=O)c1ccccc1C(=O)[O-]	mol14471	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)O,CC(=O)NS(=O)(=O)c1ccsc1C(=O)[O-]	mol14343	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O
3.0	QSARToolbox	2	1	CC(=O)N[C@@H]1C[NH2+]C[C@H](C(O)=[OH+])C1,CC(=[OH+])N[C@@H]1CNC[C@H](C(O)=[OH+])C1,CC(=[OH+])N[C@@H]1C[NH2+]C[C@H](C(=O)O)C1	CC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)O)C1	mol19437	CC(=O)N[C@@H]1CNC[C@H](C(=O)O)C1
5.32000017166138	QSARToolbox	0	-1	CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2[nH+]c(CC(=O)[O-])cn2[C@H](CO)[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1c2nc(CC(=O)[O-])cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1c2nc([CH-]C(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O	mol34727	CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O
8.85000038146973	QSARToolbox	0	-1	CC(=O)N[C@H]1CC(=O)NC1=O	CC(=O)[N-][C@H]1CC(=O)NC1=O,CC(=O)N[C@H]1CC(=O)[N-]C1=O	mol34728	CC(=O)N[C@H]1CC(=O)NC1=O
13.8999996185303	QSARToolbox	-3	-4	CC(=O)Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43,CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,CC(=O)[N-]c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43,CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43	CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43	mol34729	CC(=O)Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
3.97000002861023	QSARToolbox	0	-1	CC(=O)Nc1ccc(C(=O)O)c(CO)c1	CC(=O)Nc1ccc(C(=O)[O-])c(CO)c1,CC(=O)Nc1ccc(C(=O)O)c(C[O-])c1,CC(=O)[N-]c1ccc(C(=O)O)c(CO)c1	mol34730	CC(=O)Nc1ccc(C(=O)O)c(CO)c1
1.96000003814697	QSARToolbox	1	0	""	CC(=O)Nc1ccc([N+](=O)[O-])c(C)c1C	mol34731	CC(=O)Nc1ccc([N+](=O)[O-])c(C)c1C
4.57000017166138	QSARToolbox	0	-1	CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	CC(=O)[N-]c1ccc([C@H]2C[C@@H]2C(=O)O)cc1,CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol34732	CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
5.59999990463257	QSARToolbox	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
4.69999980926514	QSARToolbox	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
3.0	QSARToolbox	1	0	CC(=O)Nc1cccc2cc3ccccc3[nH+]c12	CC(=O)Nc1cccc2cc3ccccc3nc12	mol14829	CC(=O)Nc1cccc2cc3ccccc3nc12
13.0200004577637	QSARToolbox	0	-1	CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	CC(=O)[N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol34733	CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
6.19999980926514	QSARToolbox	0	-1	CC(=O)Nc1cc[nH+]cc1C(=O)[O-],CC(=O)Nc1ccncc1C(=O)O	CC(=O)Nc1ccncc1C(=O)[O-],CC(=O)[N-]c1ccncc1C(=O)O	mol34734	CC(=O)Nc1ccncc1C(=O)O
1.54999995231628	QSARToolbox	1	0	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2[nH+]1,CC(=O)Nc1nc(NC(C)=[OH+])c2nc(C)cnc2n1,CC(=O)Nc1nc(NC(C)=[OH+])nc2ncc(C)nc12,CC(=O)Nc1nc2ncc(C)nc2c(NC(C)=O)[nH+]1,CC(=O)Nc1nc(NC(C)=O)c2nc(C)c[nH+]c2n1,CC(=O)Nc1nc(NC(C)=O)c2[nH+]c(C)cnc2n1	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2n1	mol34735	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2n1
2.67000007629395	QSARToolbox	1	0	CC(=O)Nc1nc2nccnc2c[nH+]1,CC(=O)Nc1ncc2[nH+]ccnc2n1,CC(=O)Nc1ncc2nccnc2[nH+]1,CC(=O)Nc1ncc2ncc[nH+]c2n1	CC(=O)Nc1ncc2nccnc2n1	mol4701	CC(=O)Nc1ncc2nccnc2n1
1.21000003814697	QSARToolbox	1	0	CC(=O)Nc1ncnc2[nH+]ccnc12,CC(=O)Nc1nc[nH+]c2nccnc12,CC(=O)Nc1ncnc2ncc[nH+]c12,CC(=O)Nc1[nH+]cnc2nccnc12	CC(=O)Nc1ncnc2nccnc12	mol4702	CC(=O)Nc1ncnc2nccnc12
7.94999980926514	QSARToolbox	1	0	CC(=O)O[C@@H](C[NH3+])COc1cccc2ccccc12,CC(=[OH+])O[C@@H](CN)COc1cccc2ccccc12	CC(=O)O[C@@H](CN)COc1cccc2ccccc12	mol34736	CC(=O)OC(CN)COc1cccc2ccccc12
8.69999980926514	QSARToolbox	0	-1	CC(=O)OCC(=O)/C(C)=N\O	CC(=O)OCC(=O)/C(C)=N\[O-],CC(=O)O[CH-]C(=O)/C(C)=N\O	mol34737	CC(=O)OCC(=O)/C(C)=N\O
9.88000011444092	QSARToolbox	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
10.289999961853	QSARToolbox	1	0	CC(=O)OC[C@H]1C[NH+]2CCC1CC2	CC(=O)OC[C@H]1CN2CCC1CC2	mol13791	CC(=O)OCC1CN2CCC1CC2
6.05999994277954	QSARToolbox	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
6.96999979019165	QSARToolbox	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
3.40000009536743	QSARToolbox	0	-1	CC(=O)Oc1ccc([As](=O)(O)O)cc1	CC(=O)Oc1ccc([As](=O)([O-])O)cc1	mol34738	CC(=O)Oc1ccc([As](=O)(O)O)cc1
4.44999980926514	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)NCCC(=O)O	CC(=O)Oc1ccccc1C(=O)[N-]CCC(=O)O,CC(=O)Oc1ccccc1C(=O)NCCC(=O)[O-]	mol34739	CC(=O)Oc1ccccc1C(=O)NCCC(=O)O
3.96000003814697	QSARToolbox	0	-1	CC(=O)Oc1ccccc1/C=C\C(=O)O	CC(=O)Oc1ccccc1/C=C\C(=O)[O-]	mol34740	CC(=O)Oc1ccccc1/C=C\C(=O)O
4.30000019073486	QSARToolbox	0	-1	CC(=O)Oc1ccccc1/C=C/C(=O)O	CC(=O)Oc1ccccc1/C=C/C(=O)[O-]	mol34741	CC(=O)Oc1ccccc1/C=C/C(=O)O
8.88000011444092	QSARToolbox	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
4.19000005722046	QSARToolbox	0	-1	CC(=O)[C@H]1C[C@H]1C(=O)O	CC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22234	CC(=O)[C@H]1C[C@H]1C(=O)O
3.85999989509583	QSARToolbox	0	-1	CC(=O)/C=C(\O)C(F)(F)F	CC(=O)/C=C(\[O-])C(F)(F)F,[CH2-]C(=O)/C=C(\O)C(F)(F)F	mol34743	CC(=O)/C=C(\O)C(F)(F)F
8.22000026702881	QSARToolbox	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
9.0	QSARToolbox	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
8.27999973297119	QSARToolbox	0	-1	CC(=O)/C=C/c1ccc(O)cc1	[CH2-]C(=O)/C=C/c1ccc(O)cc1,CC(=O)/C=C/c1ccc([O-])cc1	mol34744	CC(=O)/C=C/c1ccc(O)cc1
8.30000019073486	QSARToolbox	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.39999961853027	QSARToolbox	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
6.09999990463257	QSARToolbox	-1	-2	[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1[O-]	[CH2-]C(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1[O-],[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1[O-],CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[n-]2)c1O,[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1O	mol34745	CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1O
3.25999999046326	QSARToolbox	0	-1	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]	CC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol14341	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
11.5	QSARToolbox	0	-1	CC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	[CH2-]C(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F,CC(=O)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol34746	CC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
6.38000011444092	QSARToolbox	-1	-2	CC(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O	CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,CC(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[n-]2)c1O	mol34748	CC(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O
3.66000008583069	QSARToolbox	0	-1	CC(=O)c1cc(C=O)c(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(C=O)c(O)c(C(C)=O)c1,[CH2-]C(=O)c1cc(C(C)=O)cc(C=O)c1O,CC(=O)c1cc(C=O)c([O-])c(C(C)=O)c1	mol34749	CC(=O)c1cc(C=O)c(O)c(C(C)=O)c1
4.19999980926514	QSARToolbox	0	-1	CC(=O)c1cc(F)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(F)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
15.6000003814697	QSARToolbox	0	-1	COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C	COc1ccc2[n-]c3c(c2c1)CCN[C@H]3C	mol34750	COc1ccc2[nH]c3c(c2c1)CCNC3C
3.19000005722046	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
3.02999997138977	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
2.89000010490417	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
8.55000019073486	QSARToolbox	1	0	CC(C)Nc1nc(N)nc(N)[nH+]1,CC(C)[NH2+]c1nc(N)nc(N)n1,CC(C)Nc1nc(N)[nH+]c(N)n1,CC(C)Nc1nc(N)nc([NH3+])n1	CC(C)Nc1nc(N)nc(N)n1	mol34752	CC(C)Nc1nc(N)nc(N)n1
4.21999979019165	QSARToolbox	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
6.32000017166138	QSARToolbox	0	-1	CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C	CC(C)OP(=O)([N-]P(=O)(OC(C)C)OC(C)C)OC(C)C	mol11812	CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C
9.47000026702881	QSARToolbox	0	-1	CC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C	CC(=N[N-]c1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C	mol34754	CC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C
8.59000015258789	QSARToolbox	0	-1	CC(C)OP(=O)(C=NNc1ccc([N+](=O)[O-])cc1)OC(C)C	CC(C)OP(=O)(C=N[N-]c1ccc([N+](=O)[O-])cc1)OC(C)C	mol34755	CC(C)OP(=O)(C=NNc1ccc([N+](=O)[O-])cc1)OC(C)C
7.69999980926514	QSARToolbox	1	0	CC(C)OP(=O)(OC(C)C)SCC[NH+](C)C	CC(C)OP(=O)(OC(C)C)SCCN(C)C	mol1444	CC(C)OP(=O)(OC(C)C)SCCN(C)C
7.76999998092651	QSARToolbox	1	0	CC(C)O[P@](C)(=[OH+])SCCN(C)C,CC(C)O[P@](C)(=O)SCC[NH+](C)C	CC(C)O[P@](C)(=O)SCCN(C)C	mol34756	CC(C)OP(C)(=O)SCCN(C)C
2.0	QSARToolbox	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
2.38000011444092	QSARToolbox	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
4.15000009536743	QSARToolbox	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
4.23999977111816	QSARToolbox	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
7.5	QSARToolbox	1	0	CC(C)Oc1[nH+]oc2c1CNCC2,CC(C)Oc1noc2c1C[NH2+]CC2	CC(C)Oc1noc2c1CNCC2	mol20587	CC(C)Oc1noc2c1CNCC2
3.40000009536743	QSARToolbox	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
3.41000008583069	QSARToolbox	1	0	CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol14790	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
2.29999995231628	QSARToolbox	0	-1	CC(C)[S@@](=O)O	CC(C)[S@@](=O)[O-]	mol15852	CC(C)S(=O)O
8.03999996185303	QSARToolbox	1	0	CC(C)SC(=[NH2+])c1ccccc1	CC(C)SC(=N)c1ccccc1	mol12642	CC(C)SC(=N)c1ccccc1
2.01999998092651	QSARToolbox	0	-1	CC(C)S[P@](C)(=O)O	[CH2-][P@@](=O)(O)SC(C)C	mol9290	CC(C)SP(C)(=O)O
10.5200004577637	QSARToolbox	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N	mol2388	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N
3.07999992370605	QSARToolbox	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O	mol34757	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.17000007629395	QSARToolbox	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O	mol34758	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.70000004768372	QSARToolbox	0	-1	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-]	mol34759	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
5.25	QSARToolbox	2	1	CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)/N=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1,CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]cn2)cc1	mol14905	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1
4.5	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1[O-]	mol30767	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O
2.21000003814697	QSARToolbox	3	2	CC(C)c1c([NH+]2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1	CC(C)c1c([NH+]2CCCC2)cc(N2CCCC2)cc1[NH+]1CCCC1,CC(C)c1c(N2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1	mol34760	CC(C)c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1
11.1800003051758	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(C)C)c1	Cc1cc(C)c([O-])c(C(C)C)c1	mol11527	Cc1cc(C)c(O)c(C(C)C)c1
9.85000038146973	QSARToolbox	0	-1	Cc1cc(O)c(C(C)C)cc1[NH2+]c1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1	Cc1cc([O-])c(C(C)C)cc1Nc1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
4.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O	Cc1cc([N+](=O)[O-])c(C(C)C)cc1[O-]	mol13307	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O
9.85000038146973	QSARToolbox	0	-1	Cc1cc([NH2+]c2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
8.22999954223633	QSARToolbox	-1	-2	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1O,CC(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-],CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)cc(C(C)C)c1[O-],CC(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-]	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-]	mol34761	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)cc(C(C)C)c1O
8.17000007629395	QSARToolbox	-1	-2	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CC(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol34762	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
3.40000009536743	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14428	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
6.94999980926514	QSARToolbox	0	-1	CC(C)c1ccc([C@@H](C)C(=O)O)cc1	CC(C)c1ccc([C@@H](C)C(=O)[O-])cc1	mol23384	CC(C)c1ccc(C(C)C(=O)O)cc1
11.3900003433228	QSARToolbox	0	-1	CC(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	CC(C)c1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol34763	CC(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
9.52000045776367	QSARToolbox	0	-1	CC(C)c1cccc2ccc(O)cc12	CC(C)c1cccc2ccc([O-])cc12	mol13352	CC(C)c1cccc2ccc(O)cc12
5.71999979019165	QSARToolbox	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.88000011444092	QSARToolbox	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.55000019073486	QSARToolbox	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
6.69999980926514	QSARToolbox	1	0	CC(C)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21,CC(C)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	mol14995	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21
5.73999977111816	QSARToolbox	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
1.9099999666214	QSARToolbox	1	0	CC(C)n1nnnc1[NH3+],CC(C)n1n[nH+]nc1N,CC(C)n1[nH+]nnc1N,CC(C)n1nn[nH+]c1N	CC(C)n1nnnc1N	mol4300	CC(C)n1nnnc1N
7.96000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol15435	CC(C=C(c1cccs1)c1cccs1)N1CCCCCC1
7.51999998092651	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
7.90999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
3.99000000953674	QSARToolbox	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1
3.95000004768372	QSARToolbox	0	-1	C[C@H](C#N)CC(=O)O	C[C@H](C#N)CC(=O)[O-]	mol12488	CC(C#N)CC(=O)O
4.05000019073486	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(F)(F)F	C[C@@H](CC(=O)[O-])C(F)(F)F	mol22324	CC(CC(=O)O)C(F)(F)F
4.59000015258789	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(N)=O	C[C@@H](CC(=O)[O-])C(N)=O	mol13519	CC(CC(=O)O)C(N)=O
8.80000019073486	QSARToolbox	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.75	QSARToolbox	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
6.90000009536743	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.84999990463257	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
8.22999954223633	QSARToolbox	1	0	CC(CC[NH3+])([N+](=O)[O-])[N+](=O)[O-]	CC(CCN)([N+](=O)[O-])[N+](=O)[O-]	mol34765	CC(CCN)([N+](=O)[O-])[N+](=O)[O-]
6.30999994277954	QSARToolbox	1	0	C[C@H](CC[NH+]1CCOCC1)n1nc2ccccc2n1,C[C@H](CCN1CCOCC1)n1nc2ccccc2[nH+]1	C[C@H](CCN1CCOCC1)n1nc2ccccc2n1	mol34766	CC(CCN1CCOCC1)n1nc2ccccc2n1
6.19000005722046	QSARToolbox	1	0	C[C@@H](CCN1CCOCC1)n1[nH+]nc2ccccc21,C[C@@H](CC[NH+]1CCOCC1)n1nnc2ccccc21,C[C@@H](CCN1CCOCC1)n1n[nH+]c2ccccc21	C[C@@H](CCN1CCOCC1)n1nnc2ccccc21	mol34767	CC(CCN1CCOCC1)n1nnc2ccccc21
7.90000009536743	QSARToolbox	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
2.0	QSARToolbox	2	1	C[C@H](C[NH+](C)C)[NH+]=C(c1ccccc1O)c1ccccc1O	C[C@H](C[NH+](C)C)N=C(c1ccccc1O)c1ccccc1O,C[C@H](CN(C)C)[NH+]=C(c1ccccc1O)c1ccccc1O,C[C@H](C[NH+](C)C)[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol34768	CC(CN(C)C)N=C(c1ccccc1O)c1ccccc1O
8.51000022888184	QSARToolbox	1	0	C=C(C)C(=O)N[C@@H](C)C[NH+](C)C	C=C(C)C(=O)N[C@@H](C)CN(C)C	mol12874	C=C(C)C(=O)NC(C)CN(C)C
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2.32999992370605	QSARToolbox	0	-1	C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O	C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O	mol21616	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
3.65000009536743	QSARToolbox	2	1	C[C@@H](C[NH3+])C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	mol12513	CC(CN)C(N)=NO
6.03000020980835	QSARToolbox	0	-1	C[C@H](CN)OP(=O)(O)O,C[C@H](C[NH3+])OP(=O)([O-])O	C[C@H](C[NH3+])OP(=O)([O-])[O-],C[C@H](CN)OP(=O)([O-])O	mol34769	CC(CN)OP(=O)(O)O
5.07999992370606	QSARToolbox	1	0	C[C@@H](CN)c1cc([OH2+])no1,C[C@@H](CN)c1cc(O)[nH+]o1,C[C@@H](C[NH3+])c1cc(O)no1	C[C@@H](C[NH3+])c1cc([O-])no1,C[C@@H](CN)c1cc(O)no1	mol34770	CC(CN)c1cc(O)no1
9.22999954223633	QSARToolbox	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
7.34000015258789	QSARToolbox	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
9.71000003814697	QSARToolbox	0	-1	CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1O)CNC(=O)c1ccc[nH+]c1O	CC(C[N-]C(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1[O-])CNC(=O)c1ccc[nH+]c1O	mol34771	CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O
5.84000015258789	QSARToolbox	0	-1	C[C@@H](C[NH2+]CC1CCCCC1)OP(=O)([O-])O,C[C@@H](CNCC1CCCCC1)OP(=O)(O)O	C[C@@H](CNCC1CCCCC1)OP(=O)([O-])O,C[C@@H](C[NH2+]CC1CCCCC1)OP(=O)([O-])[O-]	mol34772	CC(CNCC1CCCCC1)OP(=O)(O)O
8.81999969482422	QSARToolbox	1	0	C[C@@H](C[OH2+])NC(=O)CCN(C)C,C[C@@H](CO)NC(=O)CC[NH+](C)C,C[C@@H](CO)NC(=[OH+])CCN(C)C	C[C@@H](CO)NC(=O)CCN(C)C	mol34773	CC(CO)NC(=O)CCN(C)C
7.96000003814697	QSARToolbox	1	0	C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1	C[C@@H](C[O-])[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1,C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2[N-]C(=O)C1	mol34774	CC(CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1
9.06999969482422	QSARToolbox	1	0	C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1	C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]C(=O)C1,C[C@@H](C[O-])[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1	mol34775	CC(CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1
4.3600001335144	QSARToolbox	0	-1	CC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	CC(COCC(=O)[O-])(COCC(=O)O)COCC(=O)O,CC(CO[CH-]C(=O)O)(COCC(=O)O)COCC(=O)O	mol34776	CC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
5.46000003814697	QSARToolbox	0	-1	CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	CC(COCCC(=O)[O-])(COCCC(=O)O)COCCC(=O)O	mol34777	CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
2.50999999046326	QSARToolbox	0	-1	C[C@@H](C[S@+](O)C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)O,C[C@@H](C[S@+]([O-])C(C)(C)C(=O)O)C(=O)O	C[C@@H](C[S@+]([O-])C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)[O-],C[C@@H](C[S@+]([O-])C(C)(C)C(=O)[O-])C(=O)O	mol34778	CC(C[S+]([O-])C(C)(C)C(=O)O)C(=O)O
2.79999995231628	QSARToolbox	0	-1	C[C@H](C[S@@+](O)C[C@H](C)C(=O)O)C(=O)[O-],C[C@H](C[S@@+]([O-])C[C@H](C)C(=O)O)C(=O)O	C[C@H](C[S@@+](O)C[C@H](C)C(=O)[O-])C(=O)[O-],C[C@H](C[S@@+]([O-])C[C@H](C)C(=O)O)C(=O)[O-]	mol34779	CC(C[S+]([O-])CC(C)C(=O)O)C(=O)O
4.21000003814697	QSARToolbox	1	0	C[C@H](CS)c1cccc[nH+]1	C[C@H](CS)c1ccccn1,C[C@H](C[S-])c1cccc[nH+]1	mol34780	CC(CS)c1ccccn1
3.76999998092651	QSARToolbox	0	-1	C[C@H](CSC(C)(C)C(=O)O)C(=O)O	C[C@H](CSC(C)(C)C(=O)[O-])C(=O)O,C[C@H](CSC(C)(C)C(=O)O)C(=O)[O-]	mol34781	CC(CSC(C)(C)C(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	C[C@H](CSC[C@H](C)C(=O)O)C(=O)O	C[C@H](CSC[C@H](C)C(=O)[O-])C(=O)O	mol34782	CC(CSCC(C)C(=O)O)C(=O)O
5.32000017166138	QSARToolbox	0	-1	C[C@H](C[Si](C)(C)CCl)C(=O)O	C[C@H](C[Si](C)(C)CCl)C(=O)[O-]	mol14046	CC(C[Si](C)(C)CCl)C(=O)O
2.28999996185303	QSARToolbox	0	-1	C[C@](C#N)(Cc1ccccc1)C(=O)O	C[C@](C#N)(Cc1ccccc1)C(=O)[O-]	mol13272	CC(C#N)(Cc1ccccc1)C(=O)O
3.95000004768372	QSARToolbox	0	-1	C[C@H](Cl)CC[As](=O)(O)O	C[C@H](Cl)CC[As](=O)([O-])O	mol33116	CC(Cl)CC[As](=O)(O)O
8.85000038146973	QSARToolbox	-1	-2	C[C@H](Cl)CC[As](=O)([O-])O	C[C@H](Cl)CC[As](=O)([O-])[O-]	mol33116	CC(Cl)CC[As](=O)(O)O
3.75999999046326	QSARToolbox	0	-1	C[C@H](Cl)C[As](=O)(O)O	C[C@H](Cl)C[As](=O)([O-])O	mol33114	CC(Cl)C[As](=O)(O)O
8.39000034332275	QSARToolbox	-1	-2	C[C@H](Cl)C[As](=O)([O-])O	C[C@H](Cl)C[As](=O)([O-])[O-]	mol33114	CC(Cl)C[As](=O)(O)O
3.21000003814697	QSARToolbox	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.10999989509583	QSARToolbox	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
7.23999977111816	QSARToolbox	0	-1	C[C@H](I)[N+](=O)[O-]	C[C-](I)[N+](=O)[O-]	mol15894	CC(I)[N+](=O)[O-]
3.84999990463257	QSARToolbox	0	-1	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol34784	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
6.80000019073486	QSARToolbox	1	0	C[C@@H](C(=O)NO)[NH+](C)C	C[C@@H](C(=O)NO)N(C)C,C[C@@H](C(=O)N[O-])[NH+](C)C	mol9461	CC(C(=O)NO)N(C)C
8.60000038146973	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)[O-])[nH+]1,C[C@@H](C(=O)[O-])N(C)Cc1cccc(C[NH+](C)[C@@H](C)C(=O)[O-])n1,C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)O)n1	C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)[O-])n1	mol34786	CC(C(=O)O)N(C)Cc1cccc(CN(C)C(C)C(=O)O)n1
1.46000003814697	QSARToolbox	1	0	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
1.57000005245209	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
6.01999998092651	QSARToolbox	-2	-3	C[C@H](C(=O)[O-])[NH+](CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)O	C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O	mol34787	CC(C(=O)O)N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)C(C)C(=O)O
6.59000015258789	QSARToolbox	-2	-3	C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])[NH+](CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]	C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O	mol34788	CC(C(=O)O)N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)C(C)C(=O)O
1.88999998569489	QSARToolbox	2	1	C[C@H](C(=O)O)N(CC[NH+]([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+])[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CC[NH+]([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(=O)O,C[C@H](C(O)=[OH+])N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+]	C[C@H](C(=O)O)N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CC[NH+]([C@@H](C)C(=O)[O-])[C@@H](C)C(=O)O)[C@@H](C)C(=O)O,C[C@H](C(=O)O)[NH+](CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(=O)O	mol34789	CC(C(=O)O)N(CCN(C(C)C(=O)O)C(C)C(=O)O)C(C)C(=O)O
3.72000002861023	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.73000001907349	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
9.0	QSARToolbox	0	-1	C[C@]([NH3+])(C(=O)[O-])c1ccccc1,C[C@](N)(C(=O)O)c1ccccc1	C[C@](N)(C(=O)[O-])c1ccccc1	mol12667	CC(N)(C(=O)O)c1ccccc1
6.03999996185303	QSARToolbox	0	-1	C[C@@](N)(c1ccccc1)P(=O)(O)O,C[C@@]([NH3+])(c1ccccc1)P(=O)([O-])O	C[C@@]([NH3+])(c1ccccc1)P(=O)([O-])[O-],C[C@@](N)(c1ccccc1)P(=O)([O-])O	mol34790	CC(N)(c1ccccc1)P(=O)(O)O
5.90000009536743	QSARToolbox	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
3.21000003814697	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])NCC(=O)NCC(=O)O,C[C@@H](N)C(=O)NCC(=[OH+])NCC(=O)O,C[C@@H](N)C(=O)NCC(=O)NCC(O)=[OH+],C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol34792	CC(N)C(=O)NCC(=O)NCC(=O)O
7.44000005722046	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
7.25	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
9.35000038146973	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
9.18000030517578	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
9.14999961853027	QSARToolbox	1	0	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=N[O-],C[C@H](N)CC(N)=NO	mol5870	CC(N)CC(N)=NO
2.63000011444092	QSARToolbox	1	0	C[C@@H](N)c1nn[nH+][nH]1,C[C@@H](N)c1[nH]nn[nH+]1,C[C@@H]([NH3+])c1nnn[nH]1,C[C@@H](N)c1n[nH+]n[nH]1	C[C@@H](N)c1nnn[nH]1	mol12427	CC(N)c1nnn[nH]1
4.63000011444092	QSARToolbox	1	0	Cc1c([OH2+])noc1[C@H](C)N,Cc1c(O)noc1[C@H](C)[NH3+],Cc1c(O)[nH+]oc1[C@H](C)N	Cc1c([O-])noc1[C@H](C)[NH3+],Cc1c(O)noc1[C@H](C)N	mol34794	Cc1c(O)noc1C(C)N
7.82000017166138	QSARToolbox	1	0	C[C@H](c1ccccc1)[NH+]1CC(O[Si](C)(C)C)C1	C[C@H](c1ccccc1)N1CC(O[Si](C)(C)C)C1	mol15203	CC(c1ccccc1)N1CC(O[Si](C)(C)C)C1
5.80000019073486	QSARToolbox	1	0	CC(N=O)=[NH+]O	CC(N=O)=NO	mol8944	CC(N=O)=NO
11.460000038147	QSARToolbox	0	-1	C[C@H](NC(=N)N[N+](=O)[O-])c1ccccc1	C[C@H](NC(=[N-])N[N+](=O)[O-])c1ccccc1,C[C@H](NC(=N)[N-][N+](=O)[O-])c1ccccc1,C[C@H]([N-]C(=N)N[N+](=O)[O-])c1ccccc1	mol28072	CC(NC(=N)N[N+](=O)[O-])c1ccccc1
6.90000009536743	QSARToolbox	-1	-2	C[C@H](NC(=O)C(C)(C)C)P(=O)([O-])O,C[C@H]([N-]C(=O)C(C)(C)C)P(=O)(O)O,C[C-](NC(=O)C(C)(C)C)P(=O)(O)O	C[C@H]([N-]C(=O)C(C)(C)C)P(=O)([O-])O,C[C-](NC(=O)C(C)(C)C)P(=O)([O-])O,C[C@H](NC(=O)C(C)(C)C)P(=O)([O-])[O-],C[C-]([N-]C(=O)C(C)(C)C)P(=O)(O)O	mol34795	CC(NC(=O)C(C)(C)C)P(=O)(O)O
3.63000011444092	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],CC(=O)[N-][C@@H](C)C(=O)N[C@@H](C)C(=O)O,CC(=O)N[C@@H](C)C(=O)[N-][C@@H](C)C(=O)O	mol34796	CC(=O)NC(C)C(=O)NC(C)C(=O)O
3.49000000953674	QSARToolbox	1	0	C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=[OH+])CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(O)=[OH+])c1ccccc1	C[C@H](NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=O)C[NH+](CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1	mol34797	CC(NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(C)c1ccccc1)CC(=O)O)c1ccccc1
1.79999995231628	QSARToolbox	2	1	CC(NC(=O)CN)(NC(=[OH+])C[NH3+])C(=O)O,CC(NC(=[OH+])CN)(NC(=[OH+])CN)C(=O)O,CC(NC(=O)CN)(NC(=[OH+])CN)C(O)=[OH+],CC(NC(=O)C[NH3+])(NC(=[OH+])CN)C(=O)O,CC(NC(=O)C[NH3+])(NC(=O)C[NH3+])C(=O)O,CC(NC(=O)CN)(NC(=O)C[NH3+])C(O)=[OH+]	CC(NC(=O)CN)(NC(=O)CN)C(O)=[OH+],CC(NC(=O)C[NH3+])(NC(=O)C[NH3+])C(=O)[O-],CC(NC(=O)CN)(NC(=[OH+])CN)C(=O)O,CC(NC(=O)CN)(NC(=O)C[NH3+])C(=O)O	mol34798	CC(NC(=O)CN)(NC(=O)CN)C(=O)O
3.50999999046326	QSARToolbox	0	-1	CC(=O)NCC(=O)N[C@@H](C)C(=O)O	CC(=O)[N-]CC(=O)N[C@@H](C)C(=O)O,CC(=O)NCC(=O)N[C@@H](C)C(=O)[O-],CC(=O)NCC(=O)[N-][C@@H](C)C(=O)O	mol34799	CC(=O)NCC(=O)NC(C)C(=O)O
9.73999977111816	QSARToolbox	-1	-2	C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O,C[C@@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)O	C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O	mol34800	CC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	C[C-](NC(=O)c1ccccc1)P(=O)(O)O,C[C@@H]([N-]C(=O)c1ccccc1)P(=O)(O)O,C[C@@H](NC(=O)c1ccccc1)P(=O)([O-])O	C[C@@H](NC(=O)c1ccccc1)P(=O)([O-])[O-],C[C@@H]([N-]C(=O)c1ccccc1)P(=O)([O-])O,C[C-](NC(=O)c1ccccc1)P(=O)([O-])O,C[C-]([N-]C(=O)c1ccccc1)P(=O)(O)O	mol34801	CC(NC(=O)c1ccccc1)P(=O)(O)O
4.76000022888184	QSARToolbox	1	0	C[C@@H](NC(=[OH+])c1ccccc1)c1nc2ccccc2[nH]1,C[C@@H](NC(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1	C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34802	CC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
4.86999988555908	QSARToolbox	1	0	C[C@@H](NC(=[OH+])c1ccccc1)c1nc2ccccc2[nH]1,C[C@@H](NC(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1	C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34802	CC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
2.97000002861023	QSARToolbox	1	0	C[C@@H](NC(=S)Nc1ccc[nH+]c1)C(C)(C)C,C[C@@H](NC(=[SH+])Nc1cccnc1)C(C)(C)C	C[C@@H](NC(=S)Nc1cccnc1)C(C)(C)C	mol34803	CC(NC(=S)Nc1cccnc1)C(C)(C)C
3.50999999046326	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)NCC(=O)O	CC(=O)[N-][C@@H](C)C(=O)NCC(=O)O,CC(=O)N[C@@H](C)C(=O)NCC(=O)[O-],CC(=O)N[C@@H](C)C(=O)[N-]CC(=O)O	mol34804	CC(=O)NC(C)C(=O)NCC(=O)O
6.80999994277954	QSARToolbox	-1	-2	CC(=O)N[C@@H](C)P(=O)([O-])O,CC(=O)N[C-](C)P(=O)(O)O,CC(=O)[N-][C@@H](C)P(=O)(O)O	CC(=O)N[C-](C)P(=O)([O-])O,CC(=O)N[C@@H](C)P(=O)([O-])[O-],CC(=O)[N-][C-](C)P(=O)(O)O,CC(=O)[N-][C@@H](C)P(=O)([O-])O	mol34805	CC(=O)NC(C)P(=O)(O)O
3.9300000667572	QSARToolbox	0	-1	C[C@H](NC(N)=O)C(=O)O	C[C@H]([N-]C(N)=O)C(=O)O,C[C@H](NC([NH-])=O)C(=O)O,C[C@H](NC(N)=O)C(=O)[O-]	mol29309	CC(NC(N)=O)C(=O)O
8.27999973297119	QSARToolbox	0	-1	C[C@@H](N[C@@H](O)c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H](O)c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)O,C[C@@H]([NH2+][C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-]	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)NCC(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)[N-]CC(=O)O	mol34806	CC(NC(O)c1ccncc1)C(=O)NCC(=O)O
10.0200004577637	QSARToolbox	-1	-2	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)[O-]	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)[O-]	mol34807	CC(NC(O)c1ccncc1)C(=O)O
6.69000005722046	QSARToolbox	0	-1	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O,C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)O	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
5.59000015258789	QSARToolbox	1	0	C[C@H](N[NH3+])C(F)(F)C(F)F,C[C@H]([NH2+]N)C(F)(F)C(F)F	C[C@H](NN)C(F)(F)C(F)F	mol8885	CC(NN)C(F)(F)C(F)F
4.94999980926514	QSARToolbox	1	0	CC(NO)=[NH+]O	CC(=NO)NO,CC(N[O-])=[NH+]O	mol15869	CC(=NO)NO
10.75	QSARToolbox	0	-1	CC(=NO)NO,CC(N[O-])=[NH+]O	CC(=NO)N[O-],CC(=N[O-])NO	mol15869	CC(=NO)NO
1.0900000333786	QSARToolbox	1	0	C[C@@H](NOC(C)(C)C)C(O)=[OH+],C[C@@H]([NH2+]OC(C)(C)C)C(=O)O	C[C@@H](NOC(C)(C)C)C(=O)O,C[C@@H]([NH2+]OC(C)(C)C)C(=O)[O-]	mol34808	CC(NOC(C)(C)C)C(=O)O
1.57000005245209	QSARToolbox	1	0	C[C@@H]([NH2+]OCc1ccccc1)C(=O)O,C[C@@H](NOCc1ccccc1)C(O)=[OH+]	C[C@@H](NOCc1ccccc1)C(=O)O,C[C@@H]([NH2+]OCc1ccccc1)C(=O)[O-]	mol34809	CC(NOCc1ccccc1)C(=O)O
4.78000020980835	QSARToolbox	1	0	C[C@@H](NS(=O)(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1,C[C@@H]([NH2+]S(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1	C[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34810	CC(NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1
8.88000011444092	QSARToolbox	0	-1	C[C@H](N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C	C[C@H]([N-]/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])[N-]c1cccc(C#N)c1)C(C)(C)C	mol34811	CC(N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C
2.27999997138977	QSARToolbox	2	1	C[C@H]([NH2+]/C(=C\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C,C[C@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])[NH2+]c1ccc[nH+]c1)C(C)(C)C	C[C@H](N/C(=C\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C,C[C@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])Nc1ccc[nH+]c1)C(C)(C)C	mol34812	CC(N/C(=C\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C
2.70000004768372	QSARToolbox	2	1	C[C@H](N/C(=N\C#[NH+])Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(Nc1cccnc1)=[NH+]\C#[NH+])C(C)(C)C,C[C@H](N/C(Nc1ccc[nH+]c1)=[NH+]\C#N)C(C)(C)C	C[C@H](N/C(=N\C#N)Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(=N\C#[NH+])Nc1cccnc1)C(C)(C)C,C[C@H](N/C(Nc1cccnc1)=[NH+]\C#N)C(C)(C)C	mol34813	CC(N/C(=N\C#N)Nc1cccnc1)C(C)(C)C
3.96000003814697	QSARToolbox	2	1	C[C@@H](N/C(=C\[N+](=O)[O-])[NH2+]c1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C	C[C@@H](N/C(=C\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C,C[C@@H](N/C(=C\[N+](=O)[O-])Nc1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C	mol34814	CC(N/C(=C\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C
7.21999979019165	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.19999980926514	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
3.11999988555908	QSARToolbox	0	-1	C[C@H]([NH2+]c1ccccc1C(=O)O)C(=O)[O-],C[C@H]([NH2+]c1ccccc1C(=O)[O-])C(=O)O,C[C@H](Nc1ccccc1C(=O)O)C(=O)O	C[C@H]([N-]c1ccccc1C(=O)O)C(=O)O,C[C@H]([NH2+]c1ccccc1C(=O)[O-])C(=O)[O-],C[C@H](Nc1ccccc1C(=O)O)C(=O)[O-],C[C@H](Nc1ccccc1C(=O)[O-])C(=O)O	mol34815	CC(Nc1ccccc1C(=O)O)C(=O)O
3.38000011444092	QSARToolbox	0	-1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15323	CC(O)(c1ccccc1)C(C(=O)O)c1ccc(-c2ccccc2)cc1
2.89000010490417	QSARToolbox	0	-1	C[C@@](O)(C(=O)O)C(F)(F)F	C[C@@](O)(C(=O)[O-])C(F)(F)F,C[C@@]([O-])(C(=O)O)C(F)(F)F	mol34816	CC(O)(C(=O)O)C(F)(F)F
3.04999995231628	QSARToolbox	-1	-2	CC([O-])([P@@](=O)(O)c1ccccc1)[P@@](=O)(O)c1ccccc1,CC(O)([P@@](=O)([O-])c1ccccc1)[P@@](=O)(O)c1ccccc1	CC([O-])([P@@](=O)([O-])c1ccccc1)[P@@](=O)(O)c1ccccc1,CC(O)([P@@](=O)([O-])c1ccccc1)[P@@](=O)([O-])c1ccccc1	mol34817	CC(O)(P(=O)(O)c1ccccc1)P(=O)(O)c1ccccc1
2.80999994277954	QSARToolbox	0	-1	CC(O)=C(C)[N+](=O)[O-]	CC([O-])=C(C)[N+](=O)[O-]	mol34818	CC(O)=C(C)[N+](=O)[O-]
10.9700002670288	QSARToolbox	0	-1	C=C(C=C(C)O)C(C)(C)C	C=C(C=C(C)[O-])C(C)(C)C	mol32474	C=C(C=C(C)O)C(C)(C)C
10.4200000762939	QSARToolbox	0	-1	C=C(C)C=C(C)O	C=C(C)C=C(C)[O-]	mol32403	C=C(C)C=C(C)O
9.46000003814697	QSARToolbox	0	-1	CC(O)=CC(N)=O	CC([O-])=CC(N)=O	mol15976	CC(O)=CC(N)=O
4.30000019073486	QSARToolbox	0	-1	C[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15452	CC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.21000003814697	QSARToolbox	0	-1	C[C@H](O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	C[C@H](O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol15453	CC(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
3.54999995231628	QSARToolbox	0	-1	C[C@@H](O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	C[C@@H]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol34819	CC(O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
8.69999980926514	QSARToolbox	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
9.19999980926514	QSARToolbox	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
4.28999996185303	QSARToolbox	1	0	C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H]([OH2+])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1	mol34820	CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
5.5	QSARToolbox	0	-1	C=C[C](O)OC[C@H](C)O	C=C[C](O)OC[C@H](C)[O-]	mol34821	C=C[C](O)OCC(C)O
7.19000005722046	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C[C@H](C)O)c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	mol19303	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(CC(C)O)c12
4.82999992370606	QSARToolbox	0	-1	C[C@H](O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	C[C@H](O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C	mol13861	CC(O)[C@@H]1C[C@H](CC(=O)O)C1(C)C
3.72000002861023	QSARToolbox	0	-1	CC(=O)O[C@H](C)C#C/C=C\C(=O)O	CC(=O)O[C@H](C)C#C/C=C\C(=O)[O-]	mol34822	CC(=O)OC(C)C#C/C=C\C(=O)O
2.39000010490417	QSARToolbox	0	-1	C[C@@H](O[N+](=O)[O-])C(=O)O	C[C@@H](O[N+](=O)[O-])C(=O)[O-]	mol9037	CC(O[N+](=O)[O-])C(=O)O
4.53000020980835	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccc(C)cc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccc(C)cc2C(=O)[O-])cc1	mol34823	Cc1ccc(C(C)Oc2ccc(C)cc2C(=O)O)cc1
4.17000007629395	QSARToolbox	0	-1	Cc1ccc(O[C@@H](C)c2ccccc2)c(C(=O)O)c1	Cc1ccc(O[C@@H](C)c2ccccc2)c(C(=O)[O-])c1	mol34824	Cc1ccc(OC(C)c2ccccc2)c(C(=O)O)c1
3.78999996185303	QSARToolbox	0	-1	Cc1ccc([C@@H](C)Oc2ccc(Cl)cc2C(=O)O)cc1	Cc1ccc([C@@H](C)Oc2ccc(Cl)cc2C(=O)[O-])cc1	mol34825	Cc1ccc(C(C)Oc2ccc(Cl)cc2C(=O)O)cc1
3.40000009536743	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Cl)cc1C(=O)O)c1ccccc1	C[C@@H](Oc1ccc(Cl)cc1C(=O)[O-])c1ccccc1	mol34826	CC(Oc1ccc(Cl)cc1C(=O)O)c1ccccc1
3.22000002861023	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
3.35999989509583	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34827	Cc1ccc(C(C)Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
2.92000007629395	QSARToolbox	0	-1	C[C@H](Oc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1	C[C@H](Oc1ccc([N+](=O)[O-])cc1C(=O)[O-])c1ccccc1	mol34828	CC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1
4.11999988555908	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccccc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccccc2C(=O)[O-])cc1	mol34829	Cc1ccc(C(C)Oc2ccccc2C(=O)O)cc1
5.0	QSARToolbox	1	0	COc1ccc2[nH]cc(C[C@H](N)C(O)=[OH+])c2c1,COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)O)c2c1	COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1,COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1	mol34830	COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
6.6100001335144	QSARToolbox	1	0	COc1ccc2c(C)[nH+]c(C)cc2c1	COc1ccc2c(C)nc(C)cc2c1	mol34831	COc1ccc2c(C)nc(C)cc2c1
1.0	QSARToolbox	1	0	COc1ccc2c(ccc[n+]2O)c1	COc1ccc2c(ccc[n+]2[O-])c1	mol34832	COc1ccc2c(ccc[n+]2[O-])c1
6.19999980926514	QSARToolbox	1	0	COc1ccc2c(N(C)C)nc(-c3ccccc3)[nH+]c2c1,COc1ccc2c([NH+](C)C)nc(-c3ccccc3)nc2c1,COc1ccc2c(N(C)C)[nH+]c(-c3ccccc3)nc2c1	COc1ccc2c(N(C)C)nc(-c3ccccc3)nc2c1	mol26331	COc1ccc2c(N(C)C)nc(-c3ccccc3)nc2c1
15.6000003814697	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3
6.05999994277954	QSARToolbox	1	0	COc1ccc2cc(C)[nH+]c(C)c2c1	COc1ccc2cc(C)nc(C)c2c1	mol34833	COc1ccc2cc(C)nc(C)c2c1
5.07000017166138	QSARToolbox	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
6.6100001335144	QSARToolbox	1	0	COc1ccc2[nH+]c(-c3ccccc3)nc(N(C)C)c2c1,COc1ccc2nc(-c3ccccc3)[nH+]c(N(C)C)c2c1,COc1ccc2nc(-c3ccccc3)nc([NH+](C)C)c2c1	COc1ccc2nc(-c3ccccc3)nc(N(C)C)c2c1	mol26330	COc1ccc2nc(-c3ccccc3)nc(N(C)C)c2c1
7.1399998664856	QSARToolbox	1	0	COc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,COc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15351	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
4.07999992370606	QSARToolbox	1	0	COc1ccc2[nH+]c3ccccc3c(Cl)c2c1	COc1ccc2nc3ccccc3c(Cl)c2c1	mol34834	COc1ccc2nc3ccccc3c(Cl)c2c1
4.3600001335144	QSARToolbox	2	1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
8.94999980926514	QSARToolbox	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.93000030517578	QSARToolbox	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
4.42999982833862	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	mol34835	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.90999984741211	QSARToolbox	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14800	COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.90999984741211	QSARToolbox	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cccc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol34836	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
6.0	QSARToolbox	-1	-2	COc1cccc(C(=O)Nc2nnn[nH]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[nH]2)c1O,COc1cccc(C(=O)Nc2nnn[n-]2)c1O	COc1cccc(C(=O)Nc2nnn[n-]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[nH]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[n-]2)c1O	mol34837	COc1cccc(C(=O)Nc2nnn[nH]2)c1O
3.72000002861023	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1C	COc1cccc(C(=O)[O-])c1C	mol10879	COc1cccc(C(=O)O)c1C
3.57999992370605	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1CO	COc1cccc(C(=O)[O-])c1CO	mol1063	COc1cccc(C(=O)O)c1CO
8.42000007629395	QSARToolbox	1	0	COc1cccc(C[NH+](C)C)c1O	COc1cccc(CN(C)C)c1O,COc1cccc(C[NH+](C)C)c1[O-]	mol11411	COc1cccc(CN(C)C)c1O
8.69999980926514	QSARToolbox	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
11.6000003814697	QSARToolbox	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
7.80999994277954	QSARToolbox	1	0	COc1cccc(C[NH+]2CC(O[Si](C)(C)C)C2)c1	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1	mol14954	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1
9.80000019073486	QSARToolbox	0	-1	COc1cccc(NC(=N)N[N+](=O)[O-])c1	COc1cccc(NC(=N)[N-][N+](=O)[O-])c1,COc1cccc(NC(=[N-])N[N+](=O)[O-])c1,COc1cccc([N-]C(=N)N[N+](=O)[O-])c1	mol28075	COc1cccc(NC(=N)N[N+](=O)[O-])c1
10.3800001144409	QSARToolbox	-1	-2	COc1cccc(NC(=O)C(=NO)C(C)=N[O-])c1,COc1cccc([N-]C(=O)C(=NO)C(C)=NO)c1,COc1cccc(NC(=O)C(=N[O-])C(C)=NO)c1	COc1cccc([N-]C(=O)C(=NO)C(C)=N[O-])c1,COc1cccc(NC(=O)C(=N[O-])C(C)=N[O-])c1,COc1cccc([N-]C(=O)C(=N[O-])C(C)=NO)c1	mol34838	COc1cccc(NC(=O)C(=NO)C(C)=NO)c1
8.81999969482422	QSARToolbox	0	-1	COc1cccc([NH2+]CC[S-])c1,COc1cccc(NCCS)c1	COc1cccc(NCC[S-])c1	mol12690	COc1cccc(NCCS)c1
0.600000023841858	QSARToolbox	0	-1	COc1cccc([NH2+]CS(=O)(=O)[O-])c1,COc1cccc(NCS(=O)(=O)O)c1	COc1cccc(NCS(=O)(=O)[O-])c1	mol34840	COc1cccc(NCS(=O)(=O)O)c1
10.539999961853	QSARToolbox	0	-1	COc1cccc(NN=C(C(C)=O)C(C)=O)c1	COc1cccc([N-]N=C(C(C)=O)C(C)=O)c1,[CH2-]C(=O)C(=NNc1cccc(OC)c1)C(C)=O	mol34841	COc1cccc(NN=C(C(C)=O)C(C)=O)c1
5.80200004577637	QSARToolbox	0	-1	COc1cccc(Nc2nnn[nH]2)c1	COc1cccc(Nc2nnn[n-]2)c1,COc1cccc([N-]c2nnn[nH]2)c1	mol25938	COc1cccc(Nc2nnn[nH]2)c1
8.46000003814697	QSARToolbox	0	-1	COc1cccc(O)c1C(=O)Oc1ccccc1	COc1cccc([O-])c1C(=O)Oc1ccccc1	mol30787	COc1cccc(O)c1C(=O)Oc1ccccc1
4.84999990463257	QSARToolbox	1	0	COc1cccc(OC)c1-c1nc2[nH+]cccc2[nH]1,COc1cccc(OC)c1-c1[nH]c2cccnc2[nH+]1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
5.55999994277954	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.54999995231628	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.73000001907349	QSARToolbox	0	-1	COc1cccc([Se]CC(=O)O)c1	COc1cccc([Se]CC(=O)[O-])c1	mol11028	COc1cccc([Se]CC(=O)O)c1
1.97000002861023	QSARToolbox	0	-1	COc1cccc(/C=C/C(=O)C(=O)O)c1	COc1cccc(/C=C/C(=O)C(=O)[O-])c1	mol34842	COc1cccc(/C=C/C(=O)C(=O)O)c1
10.5900001525879	QSARToolbox	0	-1	COc1cccc(/C=N/O)c1	COc1cccc(/C=N/[O-])c1	mol14217	COc1cccc(/C=N/O)c1
3.91000008583069	QSARToolbox	0	-1	COc1cccc(-c2nnn[nH]2)c1	COc1cccc(-c2nnn[n-]2)c1	mol13742	COc1cccc(-c2nnn[nH]2)c1
4.28000020980835	QSARToolbox	0	-1	COc1cccc([C@@H](O)[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	COc1cccc([C@@H]([O-])[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1,COc1cccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1,COc1cccc([C@@H](O)[C-](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	mol34843	COc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
11.9300003051758	QSARToolbox	0	-1	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1	COc1cccc(C2=NCC(=O)[N-]c3ccc(Cl)cc32)c1	mol34844	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
3.28999996185303	QSARToolbox	1	0	COc1cccc(C2=NCC(=[OH+])Nc3ccc(Cl)cc32)c1,COc1cccc(C2=[NH+]CC(=O)Nc3ccc(Cl)cc32)c1	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1	mol34844	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
8.60000038146973	QSARToolbox	1	0	COc1cccc([NH+]=CN(C)C)c1	COc1cccc(N=CN(C)C)c1	mol32587	COc1cccc(N=CN(C)C)c1
10.3900003433228	QSARToolbox	-1	-2	COc1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	COc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol34845	COc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
4.65000009536743	QSARToolbox	0	-1	COc1cccc([Se@@](=O)O)c1	COc1cccc([Se@@](=O)[O-])c1	mol34846	COc1cccc([Se](=O)O)c1
7.44999980926514	QSARToolbox	-1	-2	COc1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	COc1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol34847	COc1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
0.930000007152557	QSARToolbox	1	0	COc1cccc(C#CC2CCCC2)[nH+]1	COc1cccc(C#CC2CCCC2)n1	mol34848	COc1cccc(C#CC2CCCC2)n1
8.68000030517578	QSARToolbox	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
6.17000007629395	QSARToolbox	0	-1	COc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	COc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21	mol34849	COc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
6.26999998092651	QSARToolbox	1	0	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19474	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.03000020980835	QSARToolbox	1	0	COc1cccc2c(C)[nH+]c(C)cc12	COc1cccc2c(C)nc(C)cc12	mol34850	COc1cccc2c(C)nc(C)cc12
4.17000007629395	QSARToolbox	1	0	COc1cccc2c(Cl)c3ccccc3[nH+]c12	COc1cccc2c(Cl)c3ccccc3nc12	mol34851	COc1cccc2c(Cl)c3ccccc3nc12
5.15999984741211	QSARToolbox	1	0	COc1cccc2c([NH3+])nc(-c3ccccc3)nc12,COc1cccc2c(N)[nH+]c(-c3ccccc3)nc12,COc1cccc2c(N)nc(-c3ccccc3)[nH+]c12	COc1cccc2c(N)nc(-c3ccccc3)nc12	mol26306	COc1cccc2c(N)nc(-c3ccccc3)nc12
4.90999984741211	QSARToolbox	1	0	COc1cccc2c(-c3ccccc3)[nH+]c(C)cc12	COc1cccc2c(-c3ccccc3)nc(C)cc12	mol34852	COc1cccc2c(-c3ccccc3)nc(C)cc12
5.92999982833862	QSARToolbox	1	0	COc1cccc2c(N(C)C)[nH+]c(-c3ccccc3)nc12,COc1cccc2c([NH+](C)C)nc(-c3ccccc3)nc12,COc1cccc2c(N(C)C)nc(-c3ccccc3)[nH+]c12	COc1cccc2c(N(C)C)nc(-c3ccccc3)nc12	mol26332	COc1cccc2c(N(C)C)nc(-c3ccccc3)nc12
8.30000019073486	QSARToolbox	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
3.8199999332428	QSARToolbox	2	1	COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12	COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12,COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12	mol17213	COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
4.80000019073486	QSARToolbox	0	-1	COc1ccccc1-c1nnn[nH]1	COc1ccccc1-c1nnn[n-]1	mol13741	COc1ccccc1-c1nnn[nH]1
6.71000003814697	QSARToolbox	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	COc1ccccc1C(=N)c1ccccc1	mol3477	COc1ccccc1C(=N)c1ccccc1
6.63000011444092	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1OC,COc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1OC	mol34853	COc1ccccc1C(=NCCCCN(C)C)c1ccccc1OC
4.61999988555908	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1,COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1	mol32825	COc1ccccc1C(=NCCCN(C)C)c1ccccc1
5.8899998664856	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1OC,COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1OC	mol34854	COc1ccccc1C(=NCCCN(C)C)c1ccccc1OC
4.38000011444092	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1OC,COc1ccccc1C(=NCC[NH+](C)C)c1ccccc1OC	mol34855	COc1ccccc1C(=NCCN(C)C)c1ccccc1OC
7.82000017166138	QSARToolbox	0	-1	COc1ccccc1C(=O)N(C)c1nnn[nH]1	COc1ccccc1C(=O)N(C)c1nnn[n-]1	mol34856	COc1ccccc1C(=O)N(C)c1nnn[nH]1
6.01000022888184	QSARToolbox	1	0	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=[OH+])c1ccccc1OC,COc1ccccc1C(=O)NCC[NH+](CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC	mol34858	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC
5.09000015258789	QSARToolbox	0	-1	COc1ccccc1C(=O)Nc1nnn[nH]1	COc1ccccc1C(=O)[N-]c1nnn[nH]1,COc1ccccc1C(=O)Nc1nnn[n-]1	mol34859	COc1ccccc1C(=O)Nc1nnn[nH]1
4.19000005722046	QSARToolbox	0	-1	COc1ccccc1[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	COc1ccccc1[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1,COc1ccccc1[C@H](O)[C-](C(=O)O)c1ccc(-c2ccccc2)cc1,COc1ccccc1[C@H]([O-])[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	mol34860	COc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
12.0500001907349	QSARToolbox	0	-1	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	COc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol34861	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
3.66000008583069	QSARToolbox	1	0	COc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21,COc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol34861	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
11.3500003814697	QSARToolbox	0	-1	COc1ccccc1/C=C/C=N\O	COc1ccccc1/C=C/C=N\[O-]	mol34862	COc1ccccc1C=C/C=N\O
10.789999961853	QSARToolbox	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol34863	COc1ccccc1C=C/C=N/O
4.19999980926514	QSARToolbox	0	-1	COc1ccccc1N(CCC(=O)O)CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
7.57999992370606	QSARToolbox	-1	-2	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	COc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
3.15000009536743	QSARToolbox	0	-1	COc1ccccc1N(CCC(=O)O)CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
10.0799999237061	QSARToolbox	-1	-2	COc1ccccc1NC(=O)C(=NO)C(C)=N[O-],COc1ccccc1[N-]C(=O)C(=NO)C(C)=NO,COc1ccccc1NC(=O)C(=N[O-])C(C)=NO	COc1ccccc1NC(=O)C(=N[O-])C(C)=N[O-],COc1ccccc1[N-]C(=O)C(=N[O-])C(C)=NO,COc1ccccc1[N-]C(=O)C(=NO)C(C)=N[O-]	mol34865	COc1ccccc1NC(=O)C(=NO)C(C)=NO
3.5699999332428	QSARToolbox	0	-1	COc1ccccc1NC(=O)c1ccccc1C(=O)O	COc1ccccc1[N-]C(=O)c1ccccc1C(=O)O,COc1ccccc1NC(=O)c1ccccc1C(=O)[O-]	mol34866	COc1ccccc1NC(=O)c1ccccc1C(=O)O
5.51999998092651	QSARToolbox	1	0	COc1ccccc1[NH2+]CCS	COc1ccccc1[NH2+]CC[S-],COc1ccccc1NCCS	mol34867	COc1ccccc1NCCS
5.78900003433228	QSARToolbox	0	-1	COc1ccccc1Nc1nnn[nH]1	COc1ccccc1[N-]c1nnn[nH]1,COc1ccccc1Nc1nnn[n-]1	mol25939	COc1ccccc1Nc1nnn[nH]1
3.58999991416931	QSARToolbox	0	-1	COc1ccccc1SCC(=O)O	COc1ccccc1SCC(=O)[O-]	mol11022	COc1ccccc1SCC(=O)O
11.5100002288818	QSARToolbox	0	-1	COc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O	COc1ccccc1/C=C1\[N-]C(=O)N(c2ccccc2)C1=O	mol34868	COc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O
8.69999980926514	QSARToolbox	0	-1	COc1ccccc1/C=N/NC(=N)N[N+](=O)[O-]	COc1ccccc1/C=N/NC(=[N-])N[N+](=O)[O-],COc1ccccc1/C=N/NC(=N)[N-][N+](=O)[O-],COc1ccccc1/C=N/[N-]C(=N)N[N+](=O)[O-]	mol34869	COc1ccccc1/C=N/NC(=N)N[N+](=O)[O-]
10.8900003433228	QSARToolbox	0	-1	COc1ccccc1/C=N/O	COc1ccccc1/C=N/[O-]	mol14218	COc1ccccc1/C=N/O
8.11999988555908	QSARToolbox	1	0	COc1ccccc1/[NH+]=C/N(C)C	COc1ccccc1/N=C/N(C)C	mol13891	COc1ccccc1/N=C/N(C)C
2.90000009536743	QSARToolbox	1	0	COc1ccc[nH+]c1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,COc1cccnc1C(=[OH+])N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	COc1cccnc1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol34870	COc1cccnc1C(=O)NC12CC3CC(CC(C3)C1)C2
3.0	QSARToolbox	1	0	COc1cccnc1C(=[OH+])NCC(C)C,COc1ccc[nH+]c1C(=O)NCC(C)C	COc1cccnc1C(=O)NCC(C)C	mol34871	COc1cccnc1C(=O)NCC(C)C
2.54999995231628	QSARToolbox	1	0	COc1cccnc1C(=[OH+])Nc1c(C)cccc1C,COc1ccc[nH+]c1C(=O)Nc1c(C)cccc1C	COc1cccnc1C(=O)Nc1c(C)cccc1C	mol34872	COc1cccnc1C(=O)Nc1c(C)cccc1C
2.40000009536743	QSARToolbox	1	0	COc1cccnc1C(=[OH+])Nc1c(C(C)C)cccc1C(C)C,COc1ccc[nH+]c1C(=O)Nc1c(C(C)C)cccc1C(C)C	COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C	mol34873	COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C
2.59999990463257	QSARToolbox	1	0	COc1ccc[nH+]c1C(=O)Nc1ccccc1,COc1cccnc1C(=[OH+])Nc1ccccc1	COc1cccnc1C(=O)Nc1ccccc1	mol34874	COc1cccnc1C(=O)Nc1ccccc1
3.0	QSARToolbox	1	0	COc1ccc[nH+]c1C(N)=O,COc1cccnc1C(N)=[OH+]	COc1cccnc1C(N)=O	mol34875	COc1cccnc1C(N)=O
2.51999998092651	QSARToolbox	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.48000001907349	QSARToolbox	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
6.44999980926514	QSARToolbox	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
6.44999980926514	QSARToolbox	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
2.5	QSARToolbox	1	0	COc1ccnc[nH+]1,COc1cc[nH+]cn1	COc1ccncn1	mol4208	COc1ccncn1
3.70000004768372	QSARToolbox	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
3.66000008583069	QSARToolbox	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
4.98000001907349	QSARToolbox	1	0	COc1cnc([NH3+])s1,COc1c[nH+]c(N)s1	COc1cnc(N)s1	mol12392	COc1cnc(N)s1
1.63999998569489	QSARToolbox	1	0	COc1cnc2c[nH+]cnc2n1,COc1cnc2cncnc2[nH+]1,COc1c[nH+]c2cncnc2n1,COc1cnc2cnc[nH+]c2n1	COc1cnc2cncnc2n1	mol4826	COc1cnc2cncnc2n1
3.59999990463257	QSARToolbox	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
1.86000001430511	QSARToolbox	2	1	COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1,COc1c[nH+]cc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc([NH2+]/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	mol34876	COc1cncc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1
8.25	QSARToolbox	1	0	COc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,COc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,COc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29648	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl
3.66000008583069	QSARToolbox	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
2.00999999046326	QSARToolbox	1	0	COc1nc(N)cc(N)c1C#[NH+],COc1[nH+]c(N)cc(N)c1C#N,COc1nc([NH3+])cc(N)c1C#N,COc1nc(N)cc([NH3+])c1C#N	COc1nc(N)cc(N)c1C#N	mol34877	COc1nc(N)cc(N)c1C#N
5.34999990463257	QSARToolbox	0	-1	COc1nc([N+](=O)[O-])n[nH]1	COc1nc([N+](=O)[O-])n[n-]1	mol12955	COc1nc([N+](=O)[O-])n[nH]1
7.6399998664856	QSARToolbox	0	-1	COc1nc(N2N=C(C)CC2=O)nc(C)c1C	COc1nc(-n2nc(C)[cH-]c2=O)nc(C)c1C	mol34878	COc1nc(N2N=C(C)CC2=O)nc(C)c1C
2.38000011444092	QSARToolbox	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
2.44000005722046	QSARToolbox	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
1.30999994277954	QSARToolbox	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
1.60000002384186	QSARToolbox	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
2.13000011444092	QSARToolbox	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
5.23000001907349	QSARToolbox	1	0	COc1[nH+]cnc2c1N=C(N)C(C)(C)S2,COc1ncnc2c1[NH+]=C(N)C(C)(C)S2,COc1nc[nH+]c2c1N=C(N)C(C)(C)S2	COc1ncnc2c1N=C(N)C(C)(C)S2	mol34879	COc1ncnc2c1N=C(N)C(C)(C)S2
2.50999999046326	QSARToolbox	1	0	COc1[nH+]cnc2c1cnn2C,COc1ncnc2c1c[nH+]n2C,COc1nc[nH+]c2c1cnn2C	COc1ncnc2c1cnn2C	mol4953	COc1ncnc2c1cnn2C
1.03999996185303	QSARToolbox	1	0	COc1ncnc2[nH+]ccnc12,COc1[nH+]cnc2nccnc12,COc1nc[nH+]c2nccnc12,COc1ncnc2ncc[nH+]c12	COc1ncnc2nccnc12	mol4824	COc1ncnc2nccnc12
6.59999990463257	QSARToolbox	1	0	COc1noc2c1C[NH+](C)CC2,COc1[nH+]oc2c1CN(C)CC2	COc1noc2c1CN(C)CC2	mol20584	COc1noc2c1CN(C)CC2
6.09999990463257	QSARToolbox	1	0	COc1noc2c1C[NH+](Cc1ccccc1)CC2,COc1[nH+]oc2c1CN(Cc1ccccc1)CC2	COc1noc2c1CN(Cc1ccccc1)CC2	mol20589	COc1noc2c1CN(Cc1ccccc1)CC2
2.50999999046326	QSARToolbox	1	0	COc1[nH+]onc1N,COc1no[nH+]c1N,COc1nonc1[NH3+]	COc1nonc1N	mol34880	COc1nonc1N
8.90999984741211	QSARToolbox	0	-1	C[P@](=O)([O-])C[NH2+]CCC[NH2+]C[P@@](C)(=O)[O-],C[P@](=O)([O-])CNCCC[NH2+]C[P@@](C)(=O)O,C[P@](=O)(O)CNCCCNC[P@@](C)(=O)O,C[P@](=O)([O-])C[NH2+]CCCNC[P@@](C)(=O)O	C[P@](=O)([O-])CNCCCNC[P@@](C)(=O)O,C[P@](=O)([O-])CNCCC[NH2+]C[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)CNCCCNC[P@@](C)(=O)O,C[P@](=O)(O)[CH-]NCCCNC[P@@](C)(=O)O	mol34882	CP(=O)(O)CNCCCNCP(C)(=O)O
2.39000010490417	QSARToolbox	0	-1	C[P@](=O)(O)c1ccc(Cl)cc1	[CH2-][P@](=O)(O)c1ccc(Cl)cc1,C[P@](=O)([O-])c1ccc(Cl)cc1	mol34883	CP(=O)(O)c1ccc(Cl)cc1
10.460000038147	QSARToolbox	0	-1	CS(=O)(=O)[C@H]1CCCCC1=O	CS(=O)(=O)[C-]1CCCCC1=O,CS(=O)(=O)[C@H]1CCC[CH-]C1=O	mol34884	CS(=O)(=O)C1CCCCC1=O
11.1000003814697	QSARToolbox	-1	-2	CS(=O)(=O)CC(=O)/C=N/[O-]	CS(=O)(=O)[CH-]C(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
7.46000003814697	QSARToolbox	0	-1	CS(=O)(=O)CC(=O)/C=N/O	CS(=O)(=O)CC(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
4.13000011444092	QSARToolbox	0	-1	CS(=O)(=O)Cc1ccc(C(=O)O)cc1	CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1	mol22942	CS(=O)(=O)Cc1ccc(C(=O)O)cc1
4.09000015258789	QSARToolbox	0	-1	CS(=O)(=O)Cc1cccc(C(=O)O)c1	CS(=O)(=O)Cc1cccc(C(=O)[O-])c1	mol22943	CS(=O)(=O)Cc1cccc(C(=O)O)c1
3.08999991416931	QSARToolbox	0	-1	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	mol2314	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
3.15000009536743	QSARToolbox	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
3.52999997138977	QSARToolbox	0	-1	CS(=O)(=O)c1cc(C(=O)O)cs1	CS(=O)(=O)c1cc(C(=O)[O-])cs1	mol34885	CS(=O)(=O)c1cc(C(=O)O)cs1
0.469999998807907	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1Cl	CS(=O)(=O)c1ccc(N)cc1Cl	mol1654	CS(=O)(=O)c1ccc(N)cc1Cl
3.78999996185303	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(N[N+](=O)[O-])cc1	CS(=O)(=O)c1ccc([N-][N+](=O)[O-])cc1	mol23928	CS(=O)(=O)c1ccc(N[N+](=O)[O-])cc1
10.8800001144409	QSARToolbox	-1	-2	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	CS(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
10.25	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1	CS(=O)(=O)c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15398	CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
2.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.6800000667572	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.57999992370605	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.56100010871887	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.86999988555908	QSARToolbox	0	-1	CS(=O)(=O)c1csc(C(=O)O)c1	CS(=O)(=O)c1csc(C(=O)[O-])c1	mol34886	CS(=O)(=O)c1csc(C(=O)O)c1
12.2299995422363	QSARToolbox	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
7.73999977111816	QSARToolbox	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
1.52999997138977	QSARToolbox	1	0	C[S@@+]([O-])Cc1cccc(C[S@@+](C)O)n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])[nH+]1	C[S@@+](O)[CH-]c1cccc([CH-][S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)[O-])n1,C[S@@+]([O-])[CH-]c1cccc(C[S@@+](C)O)n1	mol31900	C[S+]([O-])Cc1cccc(C[S+](C)[O-])n1
3.94000005722046	QSARToolbox	0	-1	C[C@@H](Oc1ccccc1C(=O)O)c1ccccc1	C[C@@H](Oc1ccccc1C(=O)[O-])c1ccccc1	mol34888	CC(Oc1ccccc1C(=O)O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	Cc1ccccc1O[C@H](C)C(=O)O	Cc1ccccc1O[C@H](C)C(=O)[O-]	mol13851	Cc1ccccc1OC(C)C(=O)O
2.44000005722046	QSARToolbox	0	-1	C[C@H](SC#N)C(=O)O	C[C@H](SC#N)C(=O)[O-]	mol22247	CC(SC#N)C(=O)O
4.82000017166138	QSARToolbox	-1	-2	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
3.61999988555908	QSARToolbox	0	-1	C[C@@H](SC(C)(C)C(=O)O)C(=O)O	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
3.0	QSARToolbox	0	-1	C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)O)C(=O)O	C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)O)C(=O)[O-],C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)[O-])C(=O)O	mol34889	CC(SC(C)(SC(C)C(=O)O)C(=O)O)C(=O)O
2.44000005722046	QSARToolbox	0	-1	C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)O)C(=O)O	C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)O)C(=O)[O-],C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)[O-])C(=O)O	mol34890	CC(SC(SC(C)C(=O)O)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H](SCCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCCS[C@H](C)C(=O)[O-])C(=O)O	mol34891	CC(SCCSC(C)C(=O)O)C(=O)O
4.40999984741211	QSARToolbox	0	-1	C[C@H](SCCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCCS[C@H](C)C(=O)[O-])C(=O)O	mol34891	CC(SCCSC(C)C(=O)O)C(=O)O
5.32999992370606	QSARToolbox	1	0	C[C@H](SSc1[nH]cc[nH+]1)c1ccccc1	C[C@H](SSc1ncc[nH]1)c1ccccc1	mol34892	CC(SSc1ncc[nH]1)c1ccccc1
5.19000005722046	QSARToolbox	1	0	C[C@H]([SeH])C[NH3+]	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	mol15924	CC([SeH])CN
5.5	QSARToolbox	-1	-2	CC(=C(C(=O)O)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)c1ccccc1,CC(=C(C(=O)[O-])C(C(=O)O)=C(c1ccccc1)c1ccccc1)c1ccccc1	CC(=C(C(=O)[O-])C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)c1ccccc1	mol34895	CC(=C(C(=O)O)C(C(=O)O)=C(c1ccccc1)c1ccccc1)c1ccccc1
8.31999969482422	QSARToolbox	0	-1	C[C@@H](/N=N/O)c1ccccc1	C[C@@H](/N=N/[O-])c1ccccc1	mol14175	CC(/N=N/O)c1ccccc1
6.96999979019165	QSARToolbox	0	-1	CC1(Br)C(=O)NC(=O)NC1=O	CC1(Br)C(=O)[N-]C(=O)NC1=O	mol34897	CC1(Br)C(=O)NC(=O)NC1=O
6.34999990463257	QSARToolbox	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(=O)c2ccccc2)C1=O	mol34898	CC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O
7.90000009536743	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)[C@@]12CCC(=O)O2	CC1(C)C(=O)[N-]C(=O)[C@@]12CCC(=O)O2	mol11053	CC1(C)C(=O)NC(=O)C12CCC(=O)O2
5.40000009536743	QSARToolbox	0	-1	CC1(C)CC(=O)C(=NO)C(=O)C1	CC1(C)CC(=O)C(=N[O-])C(=O)C1	mol12694	CC1(C)CC(=O)C(=NO)C(=O)C1
3.80134010314941	QSARToolbox	0	-1	CC1(C)CC(C)(C)[C@H](C(=O)O)C1=O	CC1(C)CC(C)(C)[C-](C(=O)O)C1=O,CC1(C)CC(C)(C)[C@H](C(=O)[O-])C1=O	mol34899	CC1(C)CC(C)(C)C(C(=O)O)C1=O
7.42000007629395	QSARToolbox	2	1	CC1(C)CC([NH2+]CCO)CC(C)(C)[NH2+]1	CC1(C)CC([NH2+]CCO)CC(C)(C)N1,CC1(C)CC(NCCO)CC(C)(C)[NH2+]1	mol13240	CC1(C)CC(NCCO)CC(C)(C)N1
4.09999990463257	QSARToolbox	2	1	CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)CN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)CN(CC(=O)O)CCN(CC(O)=[OH+])CC(C)(C)CN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(O)=[OH+])CC(C)(C)CN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)CN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)CN(CC(O)=[OH+])CCN(CC(O)=[OH+])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(O)=[OH+])CC(C)(C)C[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)C[NH+](CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)CN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(C)(C)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)C[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC(C)(C)CN(CC(=O)O)CC[NH+](CC(=O)O)C1	mol34901	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CCN(CC(=O)O)C1
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3.96000003814697	QSARToolbox	1	0	CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1	mol34903	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
10.7799997329712	QSARToolbox	-1	-2	CC1(C)C[N-]S(=O)(=O)NC1	CC1(C)C[N-]S(=O)(=O)[N-]C1	mol28310	CC1(C)CNS(=O)(=O)NC1
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@@H]1C(=O)O,CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)[O-]	mol34904	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O
4.38000011444092	QSARToolbox	-1	-2	CC1(C)C[C@](C)(C(=O)O)C[C@H]1C(=O)[O-],CC1(C)C[C@](C)(C(=O)[O-])C[C@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@H]1C(=O)[O-]	mol34905	CC1(C)C[C@](C)(C(=O)O)C[C@H]1C(=O)O
3.29999995231628	QSARToolbox	3	2	CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)[NH+]1[O]	CC1(C)C[C@H](N)[C@@H]([NH3+])C(C)(C)[NH+]1[O],CC1(C)C[C@H]([NH3+])[C@@H](N)C(C)(C)[NH+]1[O],CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)N1[O]	mol34906	CC1(C)C[C@H](N)[C@@H](N)C(C)(C)N1[O]
4.38000011444092	QSARToolbox	-1	-2	CC1(C)C[C@@](C)(C(=O)O)C[C@@H]1C(=O)[O-],CC1(C)C[C@@](C)(C(=O)[O-])C[C@@H]1C(=O)O	CC1(C)C[C@@](C)(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol34907	CC1(C)C[C@@](C)(C(=O)O)C[C@@H]1C(=O)O
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)O	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)[O-],CC1(C)C[C@@](C)(C(=O)[O-])C[C@H]1C(=O)O	mol34908	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)O
4.65999984741211	QSARToolbox	1	0	CC1(C)N=C(C(=[OH+])CC(=O)C(F)(F)F)C(C)(C)N1[O],CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O],CC1(C)N=C(C(=O)CC(=[OH+])C(F)(F)F)C(C)(C)N1[O]	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]	mol34909	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]
9.35999965667725	QSARToolbox	0	-1	CC1(C)N=C(C=N[O-])C(C)(C)[NH+]1[O],CC1(C)N=C(C=NO)C(C)(C)N1[O],CC1(C)[NH+]=C(C=N[O-])C(C)(C)N1[O]	CC1(C)N=C(C=N[O-])C(C)(C)N1[O]	mol34910	CC1(C)N=C(C=NO)C(C)(C)N1[O]
10.1999998092651	QSARToolbox	1	0	CC1(C)N=C(N2CCNC2=[NH+]C2CCCCC2)C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]	CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]	mol34911	CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]
2.8199999332428	QSARToolbox	2	1	CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=[SH+])C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=[SH+])C(C)(C)[NH+]1[O]	CC1(C)N=C(N2CCNC2=S)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=[SH+])C(C)(C)N1[O]	mol34912	CC1(C)N=C(N2CCNC2=S)C(C)(C)N1[O]
5.05999994277954	QSARToolbox	2	1	CC1(C)[NH+]=C(NCCC#N)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(NCCC#[NH+])C(C)(C)N1[O],CC1(C)N=C(NCCC#[NH+])C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCCC#N)C(C)(C)N1[O],CC1(C)N=C(NCCC#N)C(C)(C)[NH+]1[O],CC1(C)N=C(NCCC#[NH+])C(C)(C)N1[O]	mol34913	CC1(C)N=C(NCCC#N)C(C)(C)N1[O]
4.1100001335144	QSARToolbox	3	2	CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCCN)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)N1[O],CC1(C)N=C(NCC[NH3+])C(C)(C)[NH+]1[O]	mol34914	CC1(C)N=C(NCCN)C(C)(C)N1[O]
5.46999979019165	QSARToolbox	2	1	""	""	mol34915	CC1(C)N=C(NCCN=[N+]=[N-])C(C)(C)N1[O]
8.71000003814697	QSARToolbox	0	-1	CC1(C)NC(=S)NC1=O	CC1(C)NC(=S)[N-]C1=O,CC1(C)[N-]C(=S)NC1=O	mol9499	CC1(C)NC(=S)NC1=O
2.05999994277954	QSARToolbox	2	1	CC1(C)[NH2+]C(C)(C)[N+](O)=C1c1ccccc1	CC1(C)[NH2+]C(C)(C)[N+]([O-])=C1c1ccccc1,CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1	mol34916	CC1(C)NC(C)(C)[N+]([O-])=C1c1ccccc1
1.05999994277954	QSARToolbox	0	-1	CC1(C)OC(=O)C(=C(O)c2ccccc2)C(=O)O1	CC1(C)OC(=O)C(=C([O-])c2ccccc2)C(=O)O1	mol34917	CC1(C)OC(=O)C(=C(O)c2ccccc2)C(=O)O1
4.40000009536743	QSARToolbox	0	-1	CC1(C)OC(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1	CC1(C)OC(=O)[C-](CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1	mol34918	CC1(C)OC(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1
10.8400001525879	QSARToolbox	0	-1	CC1(C)OC(=O)[C@@H]([C@H](c2ccc([N+](=O)[O-])cc2)N2CCCCC2)[C@H](O)O1	CC1(C)OC(=O)[C@@H]([C@H](c2ccc([N+](=O)[O-])cc2)N2CCCCC2)[C@H]([O-])O1	mol34919	CC1(C)OC(=O)C(C(c2ccc([N+](=O)[O-])cc2)N2CCCCC2)C(O)O1
11.1599998474121	QSARToolbox	0	-1	CC1(C)OC(=O)[C@H]([C@@H](c2cccc(Cl)c2)N2CCCCC2)[C@@H](O)O1	CC1(C)OC(=O)[C@H]([C@@H](c2cccc(Cl)c2)N2CCCCC2)[C@@H]([O-])O1	mol34920	CC1(C)OC(=O)C(C(c2cccc(Cl)c2)N2CCCCC2)C(O)O1
2.55999994277954	QSARToolbox	1	0	CC1(C)OCCN1C(=O)c1ccc[nH+]c1	CC1(C)OCCN1C(=O)c1cccnc1	mol25115	CC1(C)OCCN1C(=O)c1cccnc1
2.92000007629395	QSARToolbox	1	0	CC1(C)OC[C@H](Cc2ccccc2)N1C(=[OH+])c1cccnc1,CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1ccc[nH+]c1	CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1cccnc1	mol34921	CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1cccnc1
6.6399998664856	QSARToolbox	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
3.5	QSARToolbox	0	-1	CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O	CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)[O-],CC1(C)S[C@@H](C[N-]C(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O,CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)[N-]Cc2ccccc2)[C@@H]1C(=O)O,CC1(C)S[C@@H](CNC(=O)[CH-]c2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O	mol34922	CC1(C)SC(CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O
3.96000003814697	QSARToolbox	0	-1	CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O	CC1(C)S[C@@H]([C@@H](NC(=O)[CH-]c2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@@H]([N-]C(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[N-]Cc2ccccc2)N[C@H]1C(=O)O	mol34923	CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O
3.22000002861023	QSARToolbox	1	0	CC1(C)SCC(O)(c2cccc[nH+]2)CS1,CC1(C)SCC([OH2+])(c2ccccn2)CS1	CC1(C)SCC(O)(c2ccccn2)CS1	mol34924	CC1(C)SCC(O)(c2ccccn2)CS1
6.34000015258789	QSARToolbox	0	-1	CC1(C)SCN[C@@H]1C(=O)O,CC1(C)SC[NH2+][C@@H]1C(=O)[O-]	CC1(C)SCN[C@@H]1C(=O)[O-]	mol7578	CC1(C)SCNC1C(=O)O
2.71000003814697	QSARToolbox	0	-1	CC1(C)SCP(=O)(O)CS1	CC1(C)SCP(=O)([O-])CS1,CC1(C)S[CH-]P(=O)(O)CS1	mol34925	CC1(C)SCP(=O)(O)CS1
4.38000011444092	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)[O-]	CC1(C)[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-]	mol34926	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)O
3.82999992370605	QSARToolbox	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
5.55000019073486	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
3.61999988555908	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol9995	CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O
5.05000019073486	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1O	CC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@@H]1O,CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1[O-]	mol34927	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1O
4.82999992370606	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1O	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1[O-],CC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@H]1O	mol34928	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1O
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)[O-]	mol31890	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)O
2.74000000953674	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)[O-]	mol22444	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.04999995231628	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)[O-]	mol22445	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
3.8199999332428	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol34930	CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)O
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)O	CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)[O-],CC1(C)[C@H]2CC[C@]1(C)C(=O)[C-]2C(=O)O	mol34931	CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)O
1.60000002384186	QSARToolbox	1	0	C[C@@]1([P@](O)(=[OH+])c2ccccc2)CCC(=O)N1,C[C@@]1([P@@](=O)(O)c2ccccc2)CCC(=[OH+])N1	C[C@@]1([P@@](=O)(O)c2ccccc2)CCC(=O)N1	mol34932	CC1(P(=O)(O)c2ccccc2)CCC(=O)N1
1.99000000953674	QSARToolbox	0	-1	C[C@@]1(C(=O)O)OC(=O)CS1	C[C@@]1(C(=O)[O-])OC(=O)CS1	mol34933	CC1(C(=O)O)OC(=O)CS1
3.9300000667572	QSARToolbox	0	-1	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C([O-])C1=O,[CH2-]C1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O	mol34935	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O
3.09999990463257	QSARToolbox	0	-1	CC1=C(C)/C(=C(\C)C(=O)O)CC1=O	[CH2-]C1=C(C)C(=O)C/C1=C(/C)C(=O)O,CC1=C(C)/C(=C(\C)C(=O)O)[CH-]C1=O,CC1=C(C)/C(=C(\C)C(=O)[O-])CC1=O	mol34936	CC1=C(C)/C(=C(\C)C(=O)O)CC1=O
6.01000022888184	QSARToolbox	-1	-2	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O	mol34937	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
4.15999984741211	QSARToolbox	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	mol29963	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
4.03000020980835	QSARToolbox	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
9.10999965667725	QSARToolbox	0	-1	CC1=C(O)C(O)=CC1	CC1=C(O)C([O-])=CC1,Cc1[cH-]cc(O)c1O,CC1=C([O-])C(O)=CC1	mol12335	CC1=C(O)C(O)=CC1
3.01999998092651	QSARToolbox	0	-1	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
8.03999996185303	QSARToolbox	0	-1	CC1=CC(=O)C=C(C)C1=NO	CC1=CC(=O)C=C(C)C1=N[O-]	mol14216	CC1=CC(=O)C=C(C)C1=NO
11.8000001907349	QSARToolbox	-3	-4	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	mol34938	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
8.89999961853027	QSARToolbox	0	-1	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O,CC1=CC(=[NH+]c2ccc([O-])cc2)C=C(C)C1=O	CC1=CC(=Nc2ccc([O-])cc2)C=C(C)C1=O	mol15189	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O
3.54999995231628	QSARToolbox	1	0	CC1=CC2=CC=CC=C(C2)[NH+]=C1	CC1=CC2=CC=CC=C(C2)N=C1	mol34939	CC1=CC2=CC=CC=C(C2)N=C1
3.99000000953674	QSARToolbox	1	0	CC1=CC=[NH+]C2=CC=CC=C1C2	CC1=CC=NC2=CC=CC=C1C2	mol34940	CC1=CC=NC2=CC=CC=C1C2
6.90000009536743	QSARToolbox	0	-1	CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N[C]1O	CC1=CN([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)C(=O)N[C]1O	mol34941	CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N[C]1O
7.09999990463257	QSARToolbox	-2	-3	CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2O)C(=O)[N-][C]1O	CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)[N-][C]1O	mol34942	CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C(=O)N[C]1O
8.30000019073486	QSARToolbox	-2	-3	CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)N[C]1O	CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)[N-][C]1O	mol34943	CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N[C]1O
10.3100004196167	QSARToolbox	1	0	CC1=CSC2=[NH+]CCCN12	CC1=CSC2=NCCCN12	mol13167	CC1=CSC2=NCCCN12
9.8100004196167	QSARToolbox	1	0	CC1=CSC2=[NH+]CCN12	CC1=CSC2=NCCN12	mol13530	CC1=CSC2=NCCN12
6.90000009536743	QSARToolbox	-3	-4	[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C	CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C	mol34944	CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O
6.13000011444092	QSARToolbox	-1	-2	CC1=C/C(=C(\c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	mol34945	CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
11.789999961853	QSARToolbox	-3	-4	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
12.0	QSARToolbox	-2	-3	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O	mol31013	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O
8.1899995803833	QSARToolbox	-1	-2	CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O,CC1=C/C(=C(/c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O	CC1=C/C(=C(/c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol34946	CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
8.39999961853027	QSARToolbox	0	-1	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C	CC1=CC(C)=NC1=Cc1[n-]c(C)cc1C	mol32783	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C
10.3400001525879	QSARToolbox	0	-1	CC1=N[C@H](Cc2ccccc2)C(=O)O1	""	mol34947	CC1=NC(Cc2ccccc2)C(=O)O1
3.77999997138977	QSARToolbox	1	0	CC1=[NH+]C2=CC=CC=C(C=C1)C2	CC1=NC2=CC=CC=C(C=C1)C2	mol34948	CC1=NC2=CC=CC=C(C=C1)C2
6.36999988555908	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
5.01000022888184	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
7.53999996185303	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(Cl)n2)C(=O)C1	Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(Cl)n2)n1	mol34949	CC1=NN(c2nc(C)c(C)c(Cl)n2)C(=O)C1
5.48000001907349	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(O)n2)C(=O)C1,CC1=[NH+]N(c2nc(C)c(C)c([O-])n2)C(=O)C1,CC1=NN(c2nc([O-])c(C)c(C)[nH+]2)C(=O)C1	CC1=NN(c2nc(C)c(C)c([O-])n2)C(=O)C1,Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(O)n2)n1	mol34950	CC1=NN(c2nc(C)c(C)c(O)n2)C(=O)C1
8.11999988555908	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1	Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(C#N)n2)n1	mol34951	CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1
5.19999980926514	QSARToolbox	0	-1	CC1=[NH+]N(c2nc(C)cc([O-])n2)C(=O)C1,CC1=NN(c2nc([O-])cc(C)[nH+]2)C(=O)C1,CC1=NN(c2nc(C)cc(O)n2)C(=O)C1	Cc1cc(O)nc(-n2nc(C)[cH-]c2=O)n1,CC1=NN(c2nc(C)cc([O-])n2)C(=O)C1	mol34952	CC1=NN(c2nc(C)cc(O)n2)C(=O)C1
2.55999994277954	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(F)(F)F	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)C(F)(F)F	mol30304	CC1=NN(c2ccccc2)C(=O)C1C(=O)C(F)(F)F
4.48000001907349	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc([N+](=O)[O-])cc1	mol30332	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1
4.13000011444092	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc2ccccc2c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc2ccccc2c1	mol34953	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc2ccccc2c1
3.61999988555908	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cccc([N+](=O)[O-])c1	mol30333	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc([N+](=O)[O-])c1
4.1100001335144	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
3.57999992370605	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1C	Cc1ccccc1C(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol34954	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1C
4.44000005722046	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1Cl	mol30327	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1Cl
8.69999980926514	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=N)N	CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=N)[NH-],CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=[N-])N,Cc1nn(-c2ccccc2)c(=O)[c-]1SC(=N)N	mol34955	CC1=NN(c2ccccc2)C(=O)C1SC(=N)N
7.6399998664856	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cccnc2N1	CC1=NS(=O)(=O)c2cccnc2[N-]1	mol13834	CC1=NS(=O)(=O)c2cccnc2N1
7.59999990463257	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cnccc2N1	CC1=NS(=O)(=O)c2cnccc2[N-]1	mol13835	CC1=NS(=O)(=O)c2cnccc2N1
7.57999992370606	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2ncccc2N1	CC1=NS(=O)(=O)c2ncccc2[N-]1	mol13836	CC1=NS(=O)(=O)c2ncccc2N1
2.20000004768372	QSARToolbox	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
3.84999990463257	QSARToolbox	1	0	CC1=Nc2ccccc2[NH+]=C(C)C1	CC1=Nc2ccccc2N=C(C)C1	mol13744	CC1=Nc2ccccc2N=C(C)C1
3.75999999046326	QSARToolbox	1	0	CC1=[NH+]c2nc(C)c(C)[nH+]c2[C@@H]([O-])N1,CC1=[NH+]c2nc(C)c(C)nc2[C@@H](O)N1,CC1=[NH+]c2[nH+]c(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2[nH+]c(C)c(C)[nH+]c2[C@@H]([O-])N1,CC1=Nc2nc(C)c(C)[nH+]c2[C@@H](O)N1,CC1=Nc2[nH+]c(C)c(C)nc2[C@@H](O)N1	CC1=Nc2nc(C)c(C)nc2[C@@H](O)N1,CC1=[NH+]c2nc(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2[nH+]c(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2nc(C)c(C)[nH+]c2[C@@H]([O-])N1	mol34956	CC1=Nc2nc(C)c(C)nc2C(O)N1
6.15999984741211	QSARToolbox	1	0	C[C@@H]1CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=[OH+])N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=[OH+]	C[C@@H]1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O	mol34957	CC1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
11.3299999237061	QSARToolbox	1	0	C[C@@H]1CC2CC[NH+]1CC2	C[C@@H]1CC2CCN1CC2	mol13535	CC1CC2CCN1CC2
11.9499998092651	QSARToolbox	0	-1	C=C(C)C1=C(O)C[C@@H](C)CC1	C=C(C)C1=C([O-])C[C@@H](C)CC1	mol14111	C=C(C)C1=C(O)CC(C)CC1
3.45000004768372	QSARToolbox	0	-1	C[C@H]1CC[C@@](O)([C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)CC1	C[C@H]1CC[C@@](O)([C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)CC1	mol14624	CC1CCC(O)(C(C(=O)O)c2ccc(-c3ccccc3)cc2)CC1
11.2700004577637	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.210000038147	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
4.88000011444092	QSARToolbox	0	-1	C[C@@H]1CCC[C@@H](C)C1C(=O)O	C[C@@H]1CCC[C@@H](C)C1C(=O)[O-]	mol14098	CC1CCCC(C)C1C(=O)O
10.3999996185303	QSARToolbox	0	-1	C[C@H]1CCC[C@H](C(=O)O)N1,C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	C[C@H]1CCC[C@H](C(=O)[O-])N1	mol13050	CC1CCCC(C(=O)O)N1
7.46000003814697	QSARToolbox	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
7.40999984741211	QSARToolbox	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
8.27999973297119	QSARToolbox	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.22999954223633	QSARToolbox	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
2.6800000667572	QSARToolbox	0	-1	C[C@@H]1CCC/C(=C(/CC(=O)O)C(=O)O)C1	C[C@@H]1CCC/C(=C(/CC(=O)O)C(=O)[O-])C1,C[C@@H]1CCC/C(=C(/CC(=O)[O-])C(=O)O)C1	mol34959	CC1CCC/C(=C(/CC(=O)O)C(=O)O)C1
8.19999980926514	QSARToolbox	1	0	CC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol3586	CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
11.1000003814697	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.3999996185303	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
3.79999995231628	QSARToolbox	1	0	CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1	mol34961	CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
11.289999961853	QSARToolbox	1	0	C[C@H]1C[NH+]2CCC1CC2	C[C@H]1CN2CCC1CC2	mol13533	CC1CN2CCC1CC2
5.03000020980835	QSARToolbox	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
12.0	QSARToolbox	0	-1	C[C@@H]1CO[C@]2(c3ccccc3)c3cc(Cl)ccc3NC(=O)CN12	C[C@@H]1CO[C@]2(c3ccccc3)c3cc(Cl)ccc3[N-]C(=O)CN12	mol34962	CC1COC2(c3ccccc3)c3cc(Cl)ccc3NC(=O)CN12
12.1999998092651	QSARToolbox	0	-1	C[C@H]1CO[C@@]2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12	C[C@H]1CO[C@@]2(c3ccccc3Cl)c3cc(Cl)ccc3[N-]C(=O)CN12	mol34963	CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
4.26999998092651	QSARToolbox	2	1	C[C@@H]1C(=[OH+])N(CO)C[NH+]1C	C[C@@H]1C(=O)N(CO)C[NH+]1C,C[C@@H]1C(=[OH+])N(CO)CN1C	mol34964	CC1C(=O)N(CO)CN1C
4.65999984741211	QSARToolbox	1	0	C[C@@H]1C(=O)NC[NH+]1C,C[C@@H]1C(=[OH+])NCN1C	C[C@@H]1C(=O)NCN1C	mol34965	CC1C(=O)NCN1C
8.9399995803833	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2)OC1=O	""	mol34966	CC1N=C(c2ccccc2)OC1=O
12.289999961853	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2[N-]C1=O	mol34967	CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
3.5699999332428	QSARToolbox	1	0	C[C@@H]1[NH+]=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+]	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	mol34967	CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
10.789999961853	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]C1=O	mol34968	CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O
1.61000001430511	QSARToolbox	1	0	C[C@@H]1[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	mol34968	CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O
15.1999998092651	QSARToolbox	0	-1	C[C@H]1NCCc2c1[nH]c1ccc(Cl)cc21	C[C@H]1NCCc2c1[n-]c1ccc(Cl)cc21	mol15806	CC1NCCc2c1[nH]c1ccc(Cl)cc21
16.0	QSARToolbox	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc(N)cc21	C[C@@H]1NCCc2c1[n-]c1ccc(N)cc21	mol15817	CC1NCCc2c1[nH]c1ccc(N)cc21
14.1000003814697	QSARToolbox	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	C[C@@H]1NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15297	CC1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
2.65000009536743	QSARToolbox	0	-1	C[C@@H]1OP(=S)(S)O[C@H]1C	""	mol34969	CC1OP(=S)(S)OC1C
7.65000009536743	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)c3c(c2c1)O[C@H](C)[C@@H]3C	Cc1ccc2nc(C)c3c(c2c1)O[C@H](C)[C@@H]3C	mol15291	Cc1ccc2nc(C)c3c(c2c1)OC(C)C3C
1.94000005722046	QSARToolbox	0	-1	C[C@H]1S[C@](C)(C(=O)O)OC1=O	C[C@H]1S[C@](C)(C(=O)[O-])OC1=O	mol14092	CC1SC(C)(C(=O)O)OC1=O
2.60999989509583	QSARToolbox	0	-1	C[C@H]1SC[P@](=O)(O)CS1	C[C@H]1S[CH-][P@](=O)(O)CS1,C[C@H]1SC[P@](=O)([O-])CS1	mol34970	CC1SCP(=O)(O)CS1
2.76999998092651	QSARToolbox	1	0	C[C@H]1Sc2ncnc([NH+]3CCCCC3)c2NC1=O,C[C@H]1Sc2ncnc(N3CCCCC3)c2NC1=[OH+],C[C@H]1Sc2nc[nH+]c(N3CCCCC3)c2NC1=O,C[C@H]1Sc2[nH+]cnc(N3CCCCC3)c2NC1=O	C[C@H]1Sc2ncnc(N3CCCCC3)c2NC1=O	mol34971	CC1Sc2ncnc(N3CCCCC3)c2NC1=O
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10.0	QSARToolbox	-2	-3	C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2[O-])[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O	C[C@@H]1c2cc(c(O)cc2[O-])[C@@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@H]1c2cc(c([O-])cc2[O-])[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2[O-]	mol34974	CC1c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc1c(O)cc2O
9.0	QSARToolbox	0	-1	C[C@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O	C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O	mol34974	CC1c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc1c(O)cc2O
4.0	QSARToolbox	1	0	CC=Cc1nc([NH3+])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1[nH+]c(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol34975	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
2.59999990463257	QSARToolbox	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
12.3100004196167	QSARToolbox	0	-1	CCC(=Nc1ccccc1)c1ccccc1O,CCC(=[NH+]c1ccccc1)c1ccccc1[O-]	CCC(=Nc1ccccc1)c1ccccc1[O-]	mol34976	CCC(=Nc1ccccc1)c1ccccc1O
9.97999954223633	QSARToolbox	-1	-2	CCC(=[NH+]c1ccccc1[O-])c1ccccc1[O-],CCC(=Nc1ccccc1O)c1ccccc1[O-],CCC(=Nc1ccccc1[O-])c1ccccc1O	CCC(=Nc1ccccc1[O-])c1ccccc1[O-]	mol34977	CCC(=Nc1ccccc1O)c1ccccc1O
8.06999969482422	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
7.11999988555908	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
8.75	QSARToolbox	1	0	CCC(=[OH+])C1(c2cccc(OC(C)=O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc(OC(C)=O)c2)CC[NH+](C)CC1,CCC(=O)C1(c2cccc(OC(C)=[OH+])c2)CCN(C)CC1	CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1	mol34978	CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1
8.36999988555908	QSARToolbox	0	-1	CCC(=O)C=NO	CCC(=O)C=N[O-]	mol9207	CCC(=O)C=NO
9.0	QSARToolbox	1	0	CCC(=O)N(c1ccccn1)[C@H](C)C[NH+]1C[C@H]2CC[C@H]2C1,CCC(=O)N(c1cccc[nH+]1)[C@H](C)CN1C[C@H]2CC[C@H]2C1,CCC(=[OH+])N(c1ccccn1)[C@H](C)CN1C[C@H]2CC[C@H]2C1	CCC(=O)N(c1ccccn1)[C@H](C)CN1C[C@H]2CC[C@H]2C1	mol34979	CCC(=O)N(c1ccccn1)C(C)CN1CC2CCC2C1
14.1599998474121	QSARToolbox	-1	-2	CCC(=O)[N-][C@H](O)C(Cl)(Cl)Cl,CCC(=O)N[C@H]([O-])C(Cl)(Cl)Cl	CCC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol34980	CCC(=O)NC(O)C(Cl)(Cl)Cl
8.56999969482422	QSARToolbox	-1	-2	CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O	CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O	mol34981	CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O
6.80000019073486	QSARToolbox	0	-1	CCC(=O)NOC(=O)/C=C/c1ccccc1	CCC(=O)[N-]OC(=O)/C=C/c1ccccc1	mol14472	CCC(=O)NOC(=O)/C=C/c1ccccc1
9.5	QSARToolbox	1	0	CCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,CCC(=[OH+])Nc1ccc(OC[C@H](O)CNC(C)C)cc1,CCC(=O)Nc1ccc(OC[C@H]([OH2+])CNC(C)C)cc1	CCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1	mol34982	CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
8.60000038146973	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.72999954223633	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.27999973297119	QSARToolbox	1	0	CCC(=O)SCC[NH+](C)C	CCC(=O)SCCN(C)C	mol1466	CCC(=O)SCCN(C)C
9.8100004196167	QSARToolbox	0	-1	CCC(=O)/C=C(\O)CC	CCC(=O)/C=C(\[O-])CC,C[CH-]/C(O)=C/C(=O)CC,C[CH-]C(=O)/C=C(\O)CC	mol34983	CCC(=O)/C=C(\O)CC
3.00999999046326	QSARToolbox	0	-1	CC[C@@H](C(=O)O)[As](=O)(O)O	CC[C@@H](C(=O)O)[As](=O)([O-])O,CC[C@@H](C(=O)[O-])[As](=O)(O)O	mol34984	CCC(C(=O)O)[As](=O)(O)O
2.52999997138977	QSARToolbox	0	-1	CC[C@@H](C(=O)O)[Se@@](=O)O	CC[C@@H](C(=O)O)[Se@@](=O)[O-],CC[C@@H](C(=O)[O-])[Se@@](=O)O	mol34985	CCC(C(=O)O)[Se](=O)O
12.1800003051758	QSARToolbox	-1	-2	CCC(C)(C)[N-]C(=NC#N)Nc1cccnc1,CCC(C)(C)NC(=NC#N)[N-]c1cccnc1	CCC(C)(C)[N-]C(=NC#N)[N-]c1cccnc1	mol34986	CCC(C)(C)NC(=NC#N)Nc1cccnc1
11.1999998092651	QSARToolbox	1	0	CCC(C)(C)[NH2+]C1CCCCC1	CCC(C)(C)NC1CCCCC1	mol12638	CCC(C)(C)NC1CCCCC1
6.30000019073486	QSARToolbox	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.34000015258789	QSARToolbox	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
3.05999994277954	QSARToolbox	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol14340	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
8.5600004196167	QSARToolbox	1	0	CC(=O)c1ccc(NC(=[OH+])CN)cc1,CC(=O)c1ccc(NC(=O)C[NH3+])cc1,CC(=[OH+])c1ccc(NC(=O)CN)cc1	CC(=O)c1ccc(NC(=O)CN)cc1	mol34987	CC(=O)c1ccc(NC(=O)CN)cc1
5.84999990463257	QSARToolbox	0	-1	CC(=O)c1ccc(NN=C(C#N)C#N)cc1	CC(=O)c1ccc([N-]N=C(C#N)C#N)cc1	mol14435	CC(=O)c1ccc(NN=C(C#N)C#N)cc1
6.94000005722046	QSARToolbox	0	-1	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol12001	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
5.90000009536743	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1[O]	CC(=O)c1ccc([O-])cc1[O],[CH2-]C(=O)c1ccc(O)cc1[O]	mol34988	CC(=O)c1ccc(O)cc1[O]
1.41999995708466	QSARToolbox	2	1	CC(=O)c1ccc(N=[NH+]c2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=[OH+])c1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc([NH+]=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=O)c1ccc([NH+]=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1	CC(=O)c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1	mol34989	CC(=O)c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1
3.3199999332428	QSARToolbox	2	1	CC(=O)c1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1	CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1	mol14943	CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2N)cc1
7.94000005722046	QSARToolbox	-1	-2	CC(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,CC(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,CC(=O)c1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,CC(=O)c1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	CC(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	mol34990	CC(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
3.26999998092651	QSARToolbox	0	-1	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol14339	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
11.2200002670288	QSARToolbox	0	-1	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	[CH2-]C(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2,CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)[N-]2	mol34991	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
2.67000007629395	QSARToolbox	1	0	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=[NH+]CC(=O)N2,CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=[OH+])N2,CC(=[OH+])c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	mol34991	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
12.1000003814697	QSARToolbox	0	-1	CC(=O)c1cccc(NC(N)=S)c1	[CH2-]C(=O)c1cccc(NC(N)=S)c1,CC(=O)c1cccc([N-]C(N)=S)c1,CC(=O)c1cccc(NC([NH-])=S)c1	mol13896	CC(=O)c1cccc(NC(N)=S)c1
7.48000001907349	QSARToolbox	-1	-2	CC(=O)c1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,CC(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	CC(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	mol34992	CC(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
9.19999980926514	QSARToolbox	0	-1	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1	CC(=O)c1ccccc1[N-]N=C(C(=O)c1ccccc1)C(=O)c1ccccc1	mol14792	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1
10.5	QSARToolbox	0	-1	CC(=O)c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O	CC(=O)c1ccccc1[N-]N=C1C(=O)CC(C)(C)CC1=O	mol15391	CC(=O)c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O
3.16000008583069	QSARToolbox	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
5.03000020980835	QSARToolbox	1	0	CC(=O)n1cc[nH+]c1C	CC(=O)n1ccnc1C	mol13613	CC(=O)n1ccnc1C
1.92999994754791	QSARToolbox	2	1	CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.79999995231628	QSARToolbox	1	0	CC(=O)n1c[nH+]c2ccccc21	CC(=O)n1cnc2ccccc21	mol12784	CC(=O)n1cnc2ccccc21
13.0	QSARToolbox	0	-1	CC(=S)NCc1ccccc1	CC(=S)[N-]Cc1ccccc1	mol14196	CC(=S)NCc1ccccc1
11.0600004196167	QSARToolbox	0	-1	CC(=S)Nc1ccc(Cl)cc1	CC(=S)[N-]c1ccc(Cl)cc1	mol14195	CC(=S)Nc1ccc(Cl)cc1
9.89000034332275	QSARToolbox	0	-1	CC(=S)Nc1ccc([N+](=O)[O-])cc1	CC(=S)[N-]c1ccc([N+](=O)[O-])cc1	mol13885	CC(=S)Nc1ccc([N+](=O)[O-])cc1
6.15000009536743	QSARToolbox	1	0	C[C@@](Br)(C[NH3+])[N+](=O)[O-]	C[C@@](Br)(CN)[N+](=O)[O-]	mol12463	CC(Br)(CN)[N+](=O)[O-]
3.97000002861023	QSARToolbox	0	-1	C[C@@H](C#N)C(C)(C)C(=O)O	C[C@@H](C#N)C(C)(C)C(=O)[O-]	mol13126	CC(C#N)C(C)(C)C(=O)O
3.70000004768372	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C#N)c1ccccc1	C[C@@H](C(=O)[O-])[C@@H](C#N)c1ccccc1	mol13259	CC(C(=O)O)C(C#N)c1ccccc1
5.57999992370606	QSARToolbox	0	-1	CC(=O)[C@@H](C)C(C)(C)C(=O)O	CC(=O)[C@@H](C)C(C)(C)C(=O)[O-]	mol14052	CC(=O)C(C)C(C)(C)C(=O)O
2.58999991416931	QSARToolbox	-1	-2	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol34996	CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.0	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	mol34997	CC(C(=O)O)S(=O)(=O)CCS(=O)(=O)C(C)C(=O)O
1.9099999666214	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	mol34997	CC(C(=O)O)S(=O)(=O)CCS(=O)(=O)C(C)C(=O)O
2.48000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)[S@+]([O-])C(C)(C)C(=O)O,C[C-](C(=O)O)[S@+](O)C(C)(C)C(=O)O,C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)O,C[C@@H](C(=O)O)[S@+](O)C(C)(C)C(=O)[O-]	C[C-](C(=O)O)[S@+]([O-])C(C)(C)C(=O)O,C[C@@H](C(=O)O)[S@+]([O-])C(C)(C)C(=O)[O-],C[C@@H](C(=O)[O-])[S@+]([O-])C(C)(C)C(=O)O,C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)[O-],C[C-](C(=O)O)[S@+](O)C(C)(C)C(=O)[O-],C[C-](C(=O)[O-])[S@+](O)C(C)(C)C(=O)O	mol34998	CC(C(=O)O)[S+]([O-])C(C)(C)C(=O)O
2.15000009536743	QSARToolbox	0	-1	C[C@H](C(=O)O)[S@@+]([O-])CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)CC(=O)O,C[C-](C(=O)O)[S@@+](O)CC(=O)O,C[C@H](C(=O)O)[S@@+](O)CC(=O)[O-],C[C@H](C(=O)O)[S@@+](O)[CH-]C(=O)O	C[C-](C(=O)O)[S@@+](O)CC(=O)[O-],C[C-](C(=O)O)[S@@+]([O-])CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)CC(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[CH-]C(=O)O,C[C-](C(=O)O)[S@@+](O)[CH-]C(=O)O,C[C@H](C(=O)O)[S@@+]([O-])CC(=O)[O-],C[C-](C(=O)[O-])[S@@+](O)CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)[CH-]C(=O)O,C[C@H](C(=O)O)[S@@+](O)[CH-]C(=O)[O-],C[C@H](C(=O)[O-])[S@@+]([O-])CC(=O)O	mol34999	CC(C(=O)O)[S+]([O-])CC(=O)O
6.8600001335144	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc(Oc2ccccc2)cc1	C[C@@H](C(=O)[O-])c1ccc(Oc2ccccc2)cc1	mol23598	CC(C(=O)O)c1ccc(Oc2ccccc2)cc1
4.25	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
6.55999994277954	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
9.30000019073486	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.19999980926514	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
3.95000004768372	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1
4.80000019073486	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
4.13000011444092	QSARToolbox	0	-1	CC(C)(C(=O)O)C(CC(=O)O)CC(=O)O	CC(C)(C(=O)O)C(CC(=O)[O-])CC(=O)O,CC(C)(C(=O)[O-])C(CC(=O)O)CC(=O)O	mol35000	CC(C)(C(=O)O)C(CC(=O)O)CC(=O)O
9.92000007629395	QSARToolbox	0	-1	CC(C)(C(N)=O)S(N)(=O)=O	CC(C)(C(N)=O)S([NH-])(=O)=O	mol13114	CC(C)(C(N)=O)S(N)(=O)=O
3.09999990463257	QSARToolbox	0	-1	CC(C)(C(O)(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1	CC(C)(C(O)(O)O)C(C(=O)[O-])(c1ccccc1)c1ccccc1,CC(C)(C([O-])(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1	mol35001	CC(C)(C(O)(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1
3.00999999046326	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1	CC(C)(C(=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35002	CC(C)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
3.10999989509583	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)Oc1ccccc1	CC(C)(C(=O)[O-])C(=O)Oc1ccccc1	mol35003	CC(C)(C(=O)O)C(=O)Oc1ccccc1
3.45000004768372	QSARToolbox	0	-1	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)O	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)[O-],CC(CC(=O)[O-])(CC(=O)O)C(C)(C)C(=O)O	mol35004	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)O
2.20000004768372	QSARToolbox	0	-1	CC(C)(C(=O)O)[S@+]([O-])CC(=O)O,CC(C)(C(=O)O)[S@+](O)[CH-]C(=O)O,CC(C)(C(=O)[O-])[S@+](O)CC(=O)O,CC(C)(C(=O)O)[S@+](O)CC(=O)[O-]	CC(C)(C(=O)[O-])[S@+]([O-])CC(=O)O,CC(C)(C(=O)[O-])[S@+](O)CC(=O)[O-],CC(C)(C(=O)O)[S@+]([O-])CC(=O)[O-],CC(C)(C(=O)O)[S@+](O)[CH-]C(=O)[O-],CC(C)(C(=O)[O-])[S@+](O)[CH-]C(=O)O,CC(C)(C(=O)O)[S@+]([O-])[CH-]C(=O)O	mol35005	CC(C)(C(=O)O)[S+]([O-])CC(=O)O
7.38000011444092	QSARToolbox	0	-1	CC(C)(C(=O)[O-])c1c[nH]c(CO)[nH+]1,CC(C)(C(=O)O)c1c[nH]c(CO)n1	CC(C)(C(=O)[O-])c1c[nH]c(CO)n1,CC(C)(C(=O)O)c1c[n-]c(CO)n1	mol13901	CC(C)(C(=O)O)c1c[nH]c(CO)n1
2.5699999332428	QSARToolbox	1	0	CC(C)(C)C#Cc1cccc[nH+]1	CC(C)(C)C#Cc1ccccn1	mol35006	CC(C)(C)C#Cc1ccccn1
6.84000015258789	QSARToolbox	-1	-2	CC(C)(C)C(=O)N[C@H](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C-](Cc1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@H](Cc1ccccc1)P(=O)(O)O	CC(C)(C)C(=O)N[C-](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)[N-][C-](Cc1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@H](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C@H](Cc1ccccc1)P(=O)([O-])[O-]	mol35007	CC(C)(C)C(=O)NC(Cc1ccccc1)P(=O)(O)O
14.6499996185303	QSARToolbox	-1	-2	CC(C)(C)C(=O)[N-][C@@H](O)C(Cl)(Cl)Cl,CC(C)(C)C(=O)N[C@@H]([O-])C(Cl)(Cl)Cl	CC(C)(C)C(=O)[N-][C@@H]([O-])C(Cl)(Cl)Cl	mol13701	CC(C)(C)C(=O)NC(O)C(Cl)(Cl)Cl
6.46000003814697	QSARToolbox	-1	-2	CC(C)(C)C(=O)N[C@@H](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C-](c1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@@H](c1ccccc1)P(=O)(O)O	CC(C)(C)C(=O)[N-][C@@H](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)[N-][C-](c1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)N[C-](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C@@H](c1ccccc1)P(=O)([O-])[O-]	mol35008	CC(C)(C)C(=O)NC(c1ccccc1)P(=O)(O)O
6.80000019073486	QSARToolbox	-1	-2	CC(C)(C)C(=O)NCP(=O)([O-])O,CC(C)(C)C(=O)[N-]CP(=O)(O)O,CC(C)(C)C(=O)N[CH-]P(=O)(O)O	CC(C)(C)C(=O)[N-][CH-]P(=O)(O)O,CC(C)(C)C(=O)N[CH-]P(=O)([O-])O,CC(C)(C)C(=O)[N-]CP(=O)([O-])O,CC(C)(C)C(=O)NCP(=O)([O-])[O-]	mol35009	CC(C)(C)C(=O)NCP(=O)(O)O
5.40000009536743	QSARToolbox	0	-1	CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1	CC(C)(C)C(=O)[N-]c1ccc(C(=O)O)cc1,CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1	mol35010	CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1
3.09999990463257	QSARToolbox	0	-1	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)O	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-]	mol23235	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
2.0	QSARToolbox	1	0	CC(C)(C)C(=O)n1c[nH+]c2ccccc21	CC(C)(C)C(=O)n1cnc2ccccc21	mol15734	CC(C)(C)C(=O)n1cnc2ccccc21
5.80000019073486	QSARToolbox	1	0	CC(C)(C)C(N)=[NH+]O	CC(C)(C)C(N)=NO	mol12467	CC(C)(C)C(N)=NO
3.89000010490417	QSARToolbox	2	1	CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=[NH+]1	CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=N1,CC(C)(C)[C@@H]1CSC(Nc2cccnc2)=[NH+]1	mol35011	CC(C)(C)C1CSC(Nc2cccnc2)=N1
4.5	QSARToolbox	1	0	CC(C)(C)[C@H]1C(=[OH+])N=C(N)N1C(C)(C)C,CC(C)(C)[C@H]1C(=O)[NH+]=C(N)N1C(C)(C)C	CC(C)(C)[C@H]1C(=O)N=C(N)N1C(C)(C)C	mol35012	CC(C)(C)C1C(=O)N=C(N)N1C(C)(C)C
3.79999995231628	QSARToolbox	1	0	CC(C)(C)CC(=O)n1cc[nH+]c1	CC(C)(C)CC(=O)n1ccnc1	mol12614	CC(C)(C)CC(=O)n1ccnc1
4.0	QSARToolbox	1	0	CC(C)(C)CC(=O)n1c[nH+]c(Br)c1	CC(C)(C)CC(=O)n1cnc(Br)c1	mol13895	CC(C)(C)CC(=O)n1cnc(Br)c1
4.94000005722046	QSARToolbox	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
2.40000009536743	QSARToolbox	0	-1	CC(C)(C)CCN(CC(=O)O)CC(=O)O,CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11428	CC(C)(C)CCN(CC(=O)O)CC(=O)O
3.74000000953674	QSARToolbox	1	0	CC(C)(C)CNC(=O)Nc1ccc[nH+]c1,CC(C)(C)CNC(=[OH+])Nc1cccnc1	CC(C)(C)CNC(=O)Nc1cccnc1	mol35013	CC(C)(C)CNC(=O)Nc1cccnc1
5.46000003814697	QSARToolbox	1	0	CC(C)(C)CNC(=[OH+])Nc1ccncc1,CC(C)(C)CNC(=O)Nc1cc[nH+]cc1	CC(C)(C)CNC(=O)Nc1ccncc1	mol35014	CC(C)(C)CNC(=O)Nc1ccncc1
8.85999965667725	QSARToolbox	0	-1	CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1cccnc1	CC(C)(C)C[N-]/C(=C\[N+](=O)[O-])Nc1cccnc1,CC(C)(C)CN/C(=C\[N+](=O)[O-])[N-]c1cccnc1	mol35015	CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1cccnc1
2.82999992370605	QSARToolbox	2	1	CC(C)(C)CN/C(Nc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)CN/C(Nc1cccnc1)=[NH+]\C#[NH+],CC(C)(C)CN/C(=N\C#[NH+])Nc1ccc[nH+]c1	CC(C)(C)CN/C(Nc1cccnc1)=[NH+]\C#N,CC(C)(C)CN/C(=N\C#[NH+])Nc1cccnc1,CC(C)(C)CN/C(=N\C#N)Nc1ccc[nH+]c1	mol35016	CC(C)(C)CN/C(=N\C#N)Nc1cccnc1
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH-])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1	mol35017	CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.23000001907349	QSARToolbox	2	1	CC(C)(C)C/C(Nc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)C/C(Nc1cccnc1)=[NH+]\C#[NH+],CC(C)(C)C/C(=N\C#[NH+])Nc1ccc[nH+]c1	CC(C)(C)C/C(=N\C#N)Nc1ccc[nH+]c1,CC(C)(C)C/C(=N\C#[NH+])Nc1cccnc1,CC(C)(C)C/C(Nc1cccnc1)=[NH+]\C#N	mol35018	CC(C)(C)C/C(=N\C#N)Nc1cccnc1
4.15999984741211	QSARToolbox	-1	-2	CC(C)(C)N(CP(=O)([O-])O)CP(=O)(O)O,CC(C)(C)N([CH-]P(=O)(O)O)CP(=O)(O)O,CC(C)(C)[NH+](CP(=O)([O-])O)CP(=O)([O-])O,CC(C)(C)[NH+](CP(=O)([O-])[O-])CP(=O)(O)O	CC(C)(C)N([CH-]P(=O)(O)O)CP(=O)([O-])O,CC(C)(C)N([CH-]P(=O)([O-])O)CP(=O)(O)O,CC(C)(C)N([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,CC(C)(C)N(CP(=O)([O-])O)CP(=O)([O-])O,CC(C)(C)N(CP(=O)([O-])[O-])CP(=O)(O)O,CC(C)(C)[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O	mol35019	CC(C)(C)N(CP(=O)(O)O)CP(=O)(O)O
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)N(O)C(=O)c1ccccc1	CC(C)(C)N([O-])C(=O)c1ccccc1	mol13264	CC(C)(C)N(O)C(=O)c1ccccc1
9.22000026702881	QSARToolbox	1	0	CC(C)(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)(C)N1[C@@H]2CCC[C@@H]21	mol13182	CC(C)(C)N1C2CCCC21
9.23999977111816	QSARToolbox	1	0	CC(C)(C)[NH+]1CC(O[Si](C)(C)C)C1	CC(C)(C)N1CC(O[Si](C)(C)C)C1	mol13950	CC(C)(C)N1CC(O[Si](C)(C)C)C1
3.72000002861023	QSARToolbox	1	0	CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(O)=[OH+])CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=[OH+])NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)NC(C)(C)C)CC(O)=[OH+])CC(=O)O)CC(=O)O	CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-]	mol35020	CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O
2.27999997138977	QSARToolbox	0	-1	CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)NCCC(O)(P(=O)(O)O)P(=O)(O)O,CC(C)(C)[NH2+]CCC([O-])(P(=O)(O)O)P(=O)(O)O	CC(C)(C)[NH2+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC(C)(C)NCCC(O)(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)NCCC([O-])(P(=O)(O)O)P(=O)(O)O,CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O	mol35021	CC(C)(C)NCCC(O)(P(=O)(O)O)P(=O)(O)O
10.0799999237061	QSARToolbox	1	0	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)[nH+]c3c2n1,CC(C)(C)NCc1ccc2ccc3ccc(C[NH2+]C(C)(C)C)nc3c2n1	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1	mol35022	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1
4.42000007629395	QSARToolbox	2	1	""	CC(C)(C)NP(=[OH+])(NC(C)(C)C)NC(C)(C)C	mol35023	CC(C)(C)NP(=O)(NC(C)(C)C)NC(C)(C)C
2.71000003814697	QSARToolbox	2	1	CC(C)(C)N/C(Cc1ccc[nH+]c1)=N\C#[NH+],CC(C)(C)N/C(Cc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)N/C(Cc1cccnc1)=[NH+]\C#[NH+]	CC(C)(C)N/C(Cc1cccnc1)=N\C#[NH+],CC(C)(C)N/C(Cc1cccnc1)=[NH+]\C#N,CC(C)(C)N/C(Cc1ccc[nH+]c1)=N\C#N	mol35024	CC(C)(C)N/C(Cc1cccnc1)=N\C#N
3.42000007629395	QSARToolbox	0	-1	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-]	mol35026	CC(C)(C)OC(=O)N1CCCC1C(=O)O
11.0	QSARToolbox	0	-1	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C	CC(C)(C)OC(=O)[N-]C(=O)OC(C)(C)C	mol27258	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C
10.3000001907349	QSARToolbox	0	-1	CC(C)(C)OC(=O)NC(=O)c1ccccc1	CC(C)(C)OC(=O)[N-]C(=O)c1ccccc1	mol27262	CC(C)(C)OC(=O)NC(=O)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@H](CO)C(=O)O	CC(C)(C)OC(=O)[N-][C@H](CO)C(=O)O,CC(C)(C)OC(=O)N[C@H](C[O-])C(=O)O,CC(C)(C)OC(=O)N[C@H](CO)C(=O)[O-]	mol35027	CC(C)(C)OC(=O)NC(CO)C(=O)O
3.61999988555908	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	CC(C)(C)OC(=O)[N-][C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],CC(C)(C)OC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol35028	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
10.8999996185303	QSARToolbox	0	-1	CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O	CC(C)(C)OC(=O)[N-]N1C(=O)c2ccccc2C1=O	mol35029	CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O
3.75999999046326	QSARToolbox	0	-1	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	CC(C)(C)OC(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	mol15421	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
9.23999977111816	QSARToolbox	1	0	CC(C)(C)SC(=[NH2+])c1ccccc1	CC(C)(C)SC(=N)c1ccccc1	mol13909	CC(C)(C)SC(=N)c1ccccc1
5.15999984741211	QSARToolbox	1	0	CC(C)(C)SSc1[nH]cc[nH+]1	CC(C)(C)SSc1ncc[nH]1	mol35030	CC(C)(C)SSc1ncc[nH]1
7.34000015258789	QSARToolbox	0	-1	CC(C)(C)[C@H]1C[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1C[C@@H](C(=O)[O-])C1	mol35031	CC(C)(C)[C@H]1C[C@@H](C(=O)O)C1
5.69999980926514	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C([O-])C(=O)c3ccccc3C2=O)CC1	mol20887	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1
2.27999997138977	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1,CC(C)(C)[C@H]1CC[C@H]([CH-]C2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	mol35032	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
2.6800000667572	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1,CC(C)(C)[C@H]1CC[C@H]([CH-]C2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	mol35033	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
4.28999996185303	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
7.38000011444092	QSARToolbox	0	-1	CC(C)(C)[C@H]1C[C@H](C(=O)O)C1	CC(C)(C)[C@H]1C[C@H](C(=O)[O-])C1	mol35034	CC(C)(C)[C@H]1C[C@H](C(=O)O)C1
8.25	QSARToolbox	1	0	""	CC(C)(C)[Si](N)(C(C)(C)C)C(C)(C)C	mol35035	CC(C)(C)[Si](N)(C(C)(C)C)C(C)(C)C
2.9300000667572	QSARToolbox	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol1021	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
11.9799995422363	QSARToolbox	-1	-2	CC(C)(C)c1cc([O-])c(O)c(CN2CCCCC2)c1,CC(C)(C)c1cc(O)c([O-])c(CN2CCCCC2)c1,CC(C)(C)c1cc([O-])c([O-])c(C[NH+]2CCCCC2)c1	CC(C)(C)c1cc([O-])c([O-])c(CN2CCCCC2)c1	mol35036	CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)c1cc(O)c(O)c(CN2CCOCC2)c1,CC(C)(C)c1cc(O)c([O-])c(C[NH+]2CCOCC2)c1,CC(C)(C)c1cc([O-])c(O)c(C[NH+]2CCOCC2)c1	CC(C)(C)c1cc(O)c([O-])c(CN2CCOCC2)c1,CC(C)(C)c1cc([O-])c([O-])c(C[NH+]2CCOCC2)c1,CC(C)(C)c1cc([O-])c(O)c(CN2CCOCC2)c1	mol35037	CC(C)(C)c1cc(O)c(O)c(CN2CCOCC2)c1
11.1000003814697	QSARToolbox	-1	-2	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1[O-]	mol14657	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O
11.8199996948242	QSARToolbox	0	-1	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1[O-]	mol14857	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O
8.89999961853027	QSARToolbox	-1	-2	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CC(C)(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CC(C)(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol35039	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
3.00999999046326	QSARToolbox	1	0	CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2O)cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
3.42000007629395	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol15230	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
11.0	QSARToolbox	-1	-2	CC(C)(C)c1ccc2c(c1)O[C-](O)C(=O)N2O,CC(C)(C)c1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	CC(C)(C)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C-](O)C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol35040	CC(C)(C)c1ccc2c(c1)OC(O)C(=O)N2O
5.82000017166138	QSARToolbox	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
3.5699999332428	QSARToolbox	2	1	CC(C)(C)c1csc([NH2+]c2cccnc2)[nH+]1,CC(C)(C)c1csc(Nc2ccc[nH+]c2)[nH+]1,CC(C)(C)c1csc([NH2+]c2ccc[nH+]c2)n1	CC(C)(C)c1csc(Nc2ccc[nH+]c2)n1,CC(C)(C)c1csc(Nc2cccnc2)[nH+]1,CC(C)(C)c1csc([NH2+]c2cccnc2)n1	mol35041	CC(C)(C)c1csc(Nc2cccnc2)n1
6.65000009536743	QSARToolbox	0	-1	CC(C)(C[C@@H](Cl)[N+](=O)[O-])[N+](=O)[O-]	CC(C)(C[C-](Cl)[N+](=O)[O-])[N+](=O)[O-]	mol35042	CC(C)(CC(Cl)[N+](=O)[O-])[N+](=O)[O-]
9.88000011444092	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+]1CCNCC1,C=CC(=O)NC(C)(C)CCN1CC[NH2+]CC1,C=CC(=[OH+])NC(C)(C)CCN1CCNCC1	C=CC(=O)NC(C)(C)CCN1CCNCC1	mol35043	C=CC(=O)NC(C)(C)CCN1CCNCC1
7.23000001907349	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+]1CCOCC1,C=CC(=[OH+])NC(C)(C)CCN1CCOCC1	C=CC(=O)NC(C)(C)CCN1CCOCC1	mol35044	C=CC(=O)NC(C)(C)CCN1CCOCC1
7.96000003814697	QSARToolbox	1	0	CC(C)(CO)N1CCOCCOCCN(C(C)(C)C[OH2+])CCOCCOCC1,CC(C)(CO)N1CCOCCOCC[NH+](C(C)(C)CO)CCOCCOCC1	CC(C)(CO)N1CCOCCOCCN(C(C)(C)CO)CCOCCOCC1	mol35045	CC(C)(CO)N1CCOCCOCCN(C(C)(C)CO)CCOCCOCC1
1.50999999046326	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)O	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
4.46999979019165	QSARToolbox	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
5.3899998664856	QSARToolbox	0	-1	CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,CC(C)([NH2+]CCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O	CC(C)([NH2+]CC[NH2+]CCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-]	mol35047	CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
5.1100001335144	QSARToolbox	0	-1	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
9.11999988555908	QSARToolbox	1	0	C=CC(C)(C)[NH2+]c1ccccc1	C=CC(C)(C)Nc1ccccc1	mol12635	C=CC(C)(C)Nc1ccccc1
3.75999999046326	QSARToolbox	0	-1	CC(C)(O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)(O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14724	CC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.75999999046326	QSARToolbox	0	-1	CC(C)(O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	CC(C)(O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol14725	CC(C)(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
4.17999982833862	QSARToolbox	1	0	CC(C)([OH2+])c1ccccn1,CC(C)(O)c1cccc[nH+]1	CC(C)(O)c1ccccn1	mol35048	CC(C)(O)c1ccccn1
3.21000003814697	QSARToolbox	0	-1	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	mol35049	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
3.59999990463257	QSARToolbox	-1	-2	CC(C)(SC(C)(C)C(=O)O)C(=O)[O-]	CC(C)(SC(C)(C)C(=O)[O-])C(=O)[O-]	mol35050	CC(C)(SC(C)(C)C(=O)O)C(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(C)(SC(C)(C)C(=O)O)C(=O)O	CC(C)(SC(C)(C)C(=O)O)C(=O)[O-]	mol35050	CC(C)(SC(C)(C)C(=O)O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	CC(C)(SCCC(=O)O)C(=O)O	CC(C)(SCCC(=O)O)C(=O)[O-],CC(C)(SCCC(=O)[O-])C(=O)O	mol35051	CC(C)(SCCC(=O)O)C(=O)O
5.21000003814697	QSARToolbox	1	0	CC(C)([SeH])C[NH3+]	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	mol15885	CC(C)([SeH])CN
2.21000003814697	QSARToolbox	0	-1	CC(C)([Se]C#[NH+])C(=O)[O-],CC(C)([Se]C#N)C(=O)O	CC(C)([Se]C#N)C(=O)[O-]	mol35052	CC(C)([Se]C#N)C(=O)O
3.03999996185303	QSARToolbox	0	-1	CC(C)=C(C#N)C(=O)O	CC(C)=C(C#N)C(=O)[O-]	mol13509	CC(C)=C(C#N)C(=O)O
4.92999982833862	QSARToolbox	-1	-2	CC(C)=C(C(=O)O)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1,CC(C)=C(C(=O)[O-])C(C(=O)O)=C(c1ccccc1)c1ccccc1	CC(C)=C(C(=O)[O-])C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35053	CC(C)=C(C(=O)O)C(C(=O)O)=C(c1ccccc1)c1ccccc1
7.11999988555908	QSARToolbox	0	-1	CC(C)=C(C(=O)O)C1=C(c2ccccc2)c2ccccc2C1=O	CC(C)=C(C(=O)[O-])C1=C(c2ccccc2)c2ccccc2C1=O	mol35054	CC(C)=C(C(=O)O)C1=C(c2ccccc2)c2ccccc2C1=O
1.79999995231628	QSARToolbox	0	-1	CC(C)=C1[C@H]2C(C(=O)O)=C(C(=O)O)[C@@H]1C(C(=O)O)=C2C(=O)O	CC(C)=C1[C@H]2C(C(=O)O)=C(C(=O)[O-])[C@@H]1C(C(=O)O)=C2C(=O)O	mol35055	CC(C)=C1C2C(C(=O)O)=C(C(=O)O)C1C(C(=O)O)=C2C(=O)O
1.61000001430511	QSARToolbox	-1	-2	CC(C)=C1[C@H]2[C@]3(C(=O)[O-])[C@@]2(C(=O)O)[C@]2(C(=O)O)[C@H]1[C@]32C(=O)O	CC(C)=C1[C@@H]2[C@]3(C(=O)[O-])[C@]4(C(=O)[O-])[C@H]1[C@]4(C(=O)O)[C@]23C(=O)O,CC(C)=C1[C@H]2[C@]3(C(=O)[O-])[C@@]2(C(=O)O)[C@]2(C(=O)[O-])[C@H]1[C@]32C(=O)O,CC(C)=C1[C@@H]2[C@@]3(C(=O)[O-])[C@]2(C(=O)[O-])[C@@]2(C(=O)O)[C@@H]1[C@@]32C(=O)O	mol35056	CC(C)=C1C2C3(C(=O)O)C2(C(=O)O)C2(C(=O)O)C1C32C(=O)O
5.05999994277954	QSARToolbox	-1	-2	CC(C)=C1[C@@H]2[C@H]3[C@]2(C(=O)[O-])[C@H]2[C@@H]1[C@]23C(=O)O	CC(C)=C1[C@@H]2[C@H]3[C@]2(C(=O)[O-])[C@H]2[C@@H]1[C@]23C(=O)[O-]	mol35057	CC(C)=C1C2C3C2(C(=O)O)C2C1C32C(=O)O
4.90000009536743	QSARToolbox	0	-1	CC(C)=C1[C@@H]2C=C(C(=O)O)[C@H]1C=C2C(=O)O	CC(C)=C1[C@@H]2C=C(C(=O)O)[C@H]1C=C2C(=O)[O-]	mol35058	CC(C)=C1C2C=C(C(=O)O)C1C=C2C(=O)O
8.89999961853027	QSARToolbox	0	-1	CC(C)=CC(=O)C=NO	CC(C)=CC(=O)C=N[O-]	mol9761	CC(C)=CC(=O)C=NO
10.8500003814697	QSARToolbox	0	-1	C=C(C)C=C(O)C=C(C)C	C=C(C)C=C([O-])C=C(C)C	mol13102	C=C(C)C=C(O)C=C(C)C
6.75	QSARToolbox	-2	-3	C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)(O)OP(=O)([O-])[O-],C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)([O-])OP(=O)([O-])O	C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)([O-])OP(=O)([O-])[O-]	mol35059	C=CC(C)(CCC=C(C)C)OP(=O)(O)OP(=O)(O)O
6.34999990463257	QSARToolbox	-2	-3	CC(C)=CCC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])O,CC(C)=CCC/C(C)=C\CO[P@](=O)(O)OP(=O)([O-])[O-]	CC(C)=CCC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])[O-]	mol35060	CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O
6.55000019073486	QSARToolbox	-2	-3	CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])O,CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)([O-])[O-]	CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	mol35061	CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
9.5	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)C	CC(=O)C(=N[O-])C(C)C	mol9798	CC(=O)C(=NO)C(C)C
2.8199999332428	QSARToolbox	0	-1	CC(C)[C@@H](Br)C(=O)O	CC(C)[C@@H](Br)C(=O)[O-]	mol12445	CC(C)C(Br)C(=O)O
8.02999973297119	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)[O-])N(C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)[O-])[NH+](C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)O)C(C)C)n1,CC(C)[C@@H](C(=O)O)[NH+](C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1	CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)[O-])[NH+](C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1	mol35062	CC(C)C(C(=O)O)N(C)Cc1cccc(CN(C)C(C(=O)O)C(C)C)n1
3.15000009536743	QSARToolbox	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O,CC(C)[C@H](NC(=[OH+])CN)C(=O)O,CC(C)[C@H](NC(=O)CN)C(O)=[OH+]	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	mol35063	CC(C)C(NC(=O)CN)C(=O)O
8.22999954223633	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-],CC(C)[C@H]([N-]C(=O)CN)C(=O)O	mol35063	CC(C)C(NC(=O)CN)C(=O)O
3.6800000667572	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[O-],CC(C)[C@H]([N-]C(=O)OC(C)(C)C)C(=O)O	mol35064	CC(C)C(NC(=O)OC(C)(C)C)C(=O)O
3.40000009536743	QSARToolbox	0	-1	CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)O	CC(C)[C@@H]([N-]C(=O)c1cccc(F)c1)C(=O)O,CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)[O-]	mol35065	CC(C)C(NC(=O)c1cccc(F)c1)C(=O)O
7.17000007629395	QSARToolbox	-1	-2	CC(C)[C@H]([N-]C(=O)c1ccccc1)P(=O)(O)O,CC(C)[C@H](NC(=O)c1ccccc1)P(=O)([O-])O,CC(C)[C-](NC(=O)c1ccccc1)P(=O)(O)O	CC(C)[C@H](NC(=O)c1ccccc1)P(=O)([O-])[O-],CC(C)[C-](NC(=O)c1ccccc1)P(=O)([O-])O,CC(C)[C-]([N-]C(=O)c1ccccc1)P(=O)(O)O,CC(C)[C@H]([N-]C(=O)c1ccccc1)P(=O)([O-])O	mol35066	CC(C)C(NC(=O)c1ccccc1)P(=O)(O)O
7.28000020980835	QSARToolbox	-1	-2	CC(=O)[N-][C@H](C(C)C)P(=O)(O)O,CC(=O)N[C@H](C(C)C)P(=O)([O-])O,CC(=O)N[C-](C(C)C)P(=O)(O)O	CC(=O)N[C-](C(C)C)P(=O)([O-])O,CC(=O)N[C@H](C(C)C)P(=O)([O-])[O-],CC(=O)[N-][C-](C(C)C)P(=O)(O)O,CC(=O)[N-][C@H](C(C)C)P(=O)([O-])O	mol35067	CC(=O)NC(C(C)C)P(=O)(O)O
3.55999994277954	QSARToolbox	0	-1	CC(C)[C@@H](NC(N)=O)C(=O)O	CC(C)[C@@H](NC([NH-])=O)C(=O)O,CC(C)[C@@H](NC(N)=O)C(=O)[O-],CC(C)[C@@H]([N-]C(N)=O)C(=O)O	mol29328	CC(C)C(NC(N)=O)C(=O)O
9.0	QSARToolbox	0	-1	CC(C)[C@H](NCCO)C(=O)O,CC(C)[C@H]([NH2+]CCO)C(=O)[O-]	CC(C)[C@H](NCCO)C(=O)[O-],CC(C)[C@H](NCC[O-])C(=O)O	mol35068	CC(C)C(NCCO)C(=O)O
4.40000009536743	QSARToolbox	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
4.13000011444092	QSARToolbox	0	-1	CC(C)[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15364	CC(C)C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.89000010490417	QSARToolbox	0	-1	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	mol35069	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
2.58999991416931	QSARToolbox	0	-1	CC(C)[C@H]([Se]C#[NH+])C(=O)[O-],CC(C)[C@H]([Se]C#N)C(=O)O	CC(C)[C@H]([Se]C#N)C(=O)[O-]	mol35070	CC(C)C([Se]C#N)C(=O)O
6.71000003814697	QSARToolbox	0	-1	CC(C)C1(Br)C(=O)NC(=O)NC1=O	CC(C)C1(Br)C(=O)[N-]C(=O)NC1=O	mol35071	CC(C)C1(Br)C(=O)NC(=O)NC1=O
7.40999984741211	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(Br)c1C	mol35072	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C
7.11999988555908	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C	mol35073	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C
6.80999994277954	QSARToolbox	-3	-4	CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C	CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C	mol35074	CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C
2.5	QSARToolbox	2	1	NC(=O)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])NOCC[C@H](N)C(O)=[OH+],NC(=[OH+])NOCC[C@H]([NH3+])C(=O)O	NC(=O)NOCC[C@H]([NH3+])C(=O)O	mol12897	NC(=O)NOCCC(N)C(=O)O
9.94999980926514	QSARToolbox	-2	-3	N[C-](CCS(=O)(=O)O)P(=O)([O-])O,N[C-](CCS(=O)(=O)[O-])P(=O)(O)O,N[C@H](CCS(=O)(=O)[O-])P(=O)([O-])O,[NH3+][C@H](CCS(=O)(=O)[O-])P(=O)([O-])[O-],N[C@H](CCS(=O)(=O)O)P(=O)([O-])[O-]	N[C-](CCS(=O)(=O)O)P(=O)([O-])[O-],N[C-](CCS(=O)(=O)[O-])P(=O)([O-])O,N[C@H](CCS(=O)(=O)[O-])P(=O)([O-])[O-]	mol35075	NC(CCS(=O)(=O)O)P(=O)(O)O
3.09999990463257	QSARToolbox	1	0	N[C@H](CO)C(=[OH+])NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)O,N[C@H](CO)C(=O)NCC(O)=[OH+],N[C@H](C[OH2+])C(=O)NCC(=O)O	N[C@H](CO)C(=O)NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)[O-]	mol35076	NC(CO)C(=O)NCC(=O)O
7.32999992370606	QSARToolbox	0	-1	N[C@H](CO)C(=O)NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)[O-]	N[C@H](C[O-])C(=O)NCC(=O)O,N[C@H](CO)C(=O)NCC(=O)[O-],N[C@H](CO)C(=O)[N-]CC(=O)O	mol35076	NC(CO)C(=O)NCC(=O)O
6.76999998092651	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)NO,[NH3+][C@@H](CO)C(=O)NO,N[C@@H](CO)C(=[OH+])NO	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	mol31393	NC(CO)C(=O)NO
8.89999961853027	QSARToolbox	0	-1	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	mol31393	NC(CO)C(=O)NO
12.7200002670288	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	N[C@@H](CO)C(=O)[N-][O-],N[C@@H](C[O-])C(=O)[N-]O,N[C@@H](C[O-])C(=O)N[O-]	mol31393	NC(CO)C(=O)NO
9.48999977111816	QSARToolbox	-2	-3	[NH3+]C(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)[O-])(COCC(=O)O)COCC(=O)O,NC(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)COCC(=O)O	NC(CO[CH-]C(=O)[O-])(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)COCC(=O)[O-],NC(CO[CH-]C(=O)[O-])(CO[CH-]C(=O)O)COCC(=O)O,NC(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)O)(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)CO[CH-]C(=O)O	mol35077	NC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
3.1800000667572	QSARToolbox	0	-1	N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)[O-],N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)[O-],N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[N-]CC(=O)O	mol35078	NC(COP(=O)(O)Oc1ccccc1)C(=O)NCC(=O)O
3.13000011444092	QSARToolbox	0	-1	[NH3+][C@@H](COP(=O)([O-])O)C(=O)NCC(=O)O,N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)(O)O)C(=O)NCC(=O)[O-]	N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],N[C@@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)([O-])O)C(=O)NCC(=O)[O-],N[C@@H](COP(=O)(O)O)C(=O)[N-]CC(=O)O	mol35079	NC(COP(=O)(O)O)C(=O)NCC(=O)O
8.14000034332275	QSARToolbox	0	-1	N[C@@H](COS(=O)(=O)O)c1ccccc1,[NH3+][C@@H](COS(=O)(=O)[O-])c1ccccc1	N[C@@H](COS(=O)(=O)[O-])c1ccccc1	mol35080	NC(COS(=O)(=O)O)c1ccccc1
0.699999988079071	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)(O)O,[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])O,N[C@@H](CS(=O)(=O)O)P(=O)(O)O	[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)([O-])O,N[C-](CS(=O)(=O)O)P(=O)(O)O,[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])[O-],N[C@@H](CS(=O)(=O)O)P(=O)([O-])O,N[C@@H](CS(=O)(=O)[O-])P(=O)(O)O	mol35081	NC(CS(=O)(=O)O)P(=O)(O)O
9.09000015258789	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
10.8800001144409	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35083	NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
12.3000001907349	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]	mol35084	NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
9.28999996185303	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]	mol35084	NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
3.09999990463257	QSARToolbox	1	0	C[S@+]([O-])Cc1cccc[nH+]1	C[S@+]([O-])Cc1ccccn1	mol13078	C[S+]([O-])Cc1ccccn1
8.27999973297119	QSARToolbox	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
7.1399998664856	QSARToolbox	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
5.82999992370606	QSARToolbox	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
8.14999961853027	QSARToolbox	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
6.42000007629395	QSARToolbox	1	0	C[NH+]=C(SC)c1ccccc1	CN=C(SC)c1ccccc1	mol32463	CN=C(SC)c1ccccc1
0.540000021457672	QSARToolbox	0	-1	CSC(=O)C(=O)O	CSC(=O)C(=O)[O-]	mol9021	CSC(=O)C(=O)O
6.71000003814697	QSARToolbox	1	0	CSC(C)=[NH2+]	CSC(C)=N	mol15922	CSC(C)=N
7.71000003814697	QSARToolbox	1	0	C[NH+]=C(C)SC	CN=C(C)SC	mol15883	CN=C(C)SC
9.47999954223633	QSARToolbox	0	-1	CSC1=[NH+]C(C)(C)C([O-])=N1,CSC1=NC(C)(C)C(O)=N1	CSC1=NC(C)(C)C([O-])=N1	mol13004	CSC1=NC(C)(C)C(O)=N1
8.15999984741211	QSARToolbox	0	-1	CSCC(=O)/C=N/O	CSCC(=O)/C=N/[O-]	mol20942	CSCC(=O)/C=N/O
9.44999980926514	QSARToolbox	0	-1	CSCC[C@](C)(N)C(=O)O,CSCC[C@](C)([NH3+])C(=O)[O-]	CSCC[C@](C)(N)C(=O)[O-]	mol8558	CSCCC(C)(N)C(=O)O
6.59999990463257	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
9.0	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
9.69999980926514	QSARToolbox	-1	-2	CSCC[C@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)O,CSCC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O	CSCC[C@H]([N-]C(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O,CSCC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]	mol35087	CSCCC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O
2.09999990463257	QSARToolbox	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCCN(CC(=O)O)CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
4.19000005722046	QSARToolbox	1	0	CSCc1cccc(CSC)[nH+]1	CSCc1cccc(CSC)n1	mol12639	CSCc1cccc(CSC)n1
5.40000009536743	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.6100001335144	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.67000007629395	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
5.59000015258789	QSARToolbox	1	0	CSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,CSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,CSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+],CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N	CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol35088	CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
3.72000002861023	QSARToolbox	1	0	CSSc1c(C)c(SSC)n2cc[nH+]cc12	CSSc1c(C)c(SSC)n2ccncc12	mol35089	CSSc1c(C)c(SSC)n2ccncc12
8.85000038146973	QSARToolbox	1	0	CS[C@H]1CCC[C@@H]1[NH+](C)C	CS[C@H]1CCC[C@@H]1N(C)C	mol13035	CS[C@H]1CCC[C@@H]1N(C)C
1.66999995708466	QSARToolbox	1	0	CSc1c(Cl)cc([NH3+])cc1Cl	CSc1c(Cl)cc(N)cc1Cl	mol1669	CSc1c(Cl)cc(N)cc1Cl
1.14999997615814	QSARToolbox	1	0	CSc1c(I)cc([NH3+])cc1I	CSc1c(I)cc(N)cc1I	mol1672	CSc1c(I)cc(N)cc1I
0.349999994039536	QSARToolbox	1	0	CSc1cc(Cl)c([NH3+])c(Cl)c1	CSc1cc(Cl)c(N)c(Cl)c1	mol2538	CSc1cc(Cl)c(N)c(Cl)c1
1.70000004768372	QSARToolbox	1	0	CSc1cc(Cl)c([NH3+])cc1Cl	CSc1cc(Cl)c(N)cc1Cl	mol1668	CSc1cc(Cl)c(N)cc1Cl
3.41000008583069	QSARToolbox	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.36999988555908	QSARToolbox	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
2.55999994277954	QSARToolbox	1	0	CSc1ccc([NH3+])c(Cl)c1	CSc1ccc(N)c(Cl)c1	mol1655	CSc1ccc(N)c(Cl)c1
2.45000004768372	QSARToolbox	1	0	CSc1ccc([NH3+])c(I)c1	CSc1ccc(N)c(I)c1	mol1682	CSc1ccc(N)c(I)c1
3.44000005722046	QSARToolbox	1	0	CSc1ccc([NH3+])cc1I	CSc1ccc(N)cc1I	mol1683	CSc1ccc(N)cc1I
2.47000002861023	QSARToolbox	1	0	CSc1ccc([NH3+])cc1[N+](=O)[O-]	CSc1ccc(N)cc1[N+](=O)[O-]	mol1710	CSc1ccc(N)cc1[N+](=O)[O-]
4.88000011444092	QSARToolbox	0	-1	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1	CSc1ccc(/C=C2\C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1	mol29905	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
11.1899995803833	QSARToolbox	0	-1	CSc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	CSc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35090	CSc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
3.71000003814697	QSARToolbox	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
4.75	QSARToolbox	1	0	CSc1ccc2[nH+]cccc2c1	CSc1ccc2ncccc2c1	mol4460	CSc1ccc2ncccc2c1
5.57999992370606	QSARToolbox	0	-1	CSc1cccc(SCC(=O)O)c1	CSc1cccc(SCC(=O)[O-])c1	mol11012	CSc1cccc(SCC(=O)O)c1
4.5	QSARToolbox	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
11.9499998092651	QSARToolbox	0	-1	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	CSc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol35092	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
2.65000009536743	QSARToolbox	1	0	CSc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21,CSc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol35092	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
3.5699999332428	QSARToolbox	0	-1	CSc1ccccc1SCC(=O)O	CSc1ccccc1SCC(=O)[O-]	mol11011	CSc1ccccc1SCC(=O)O
3.79999995231628	QSARToolbox	0	-1	CSc1ccccc1[Se]CC(=O)O	CSc1ccccc1[Se]CC(=O)[O-]	mol11118	CSc1ccccc1[Se]CC(=O)O
5.80999994277954	QSARToolbox	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
3.88000011444092	QSARToolbox	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
2.49000000953674	QSARToolbox	1	0	CSc1cnc2cnc[nH+]c2n1,CSc1cnc2cncnc2[nH+]1,CSc1c[nH+]c2cncnc2n1,CSc1cnc2c[nH+]cnc2n1	CSc1cnc2cncnc2n1	mol4835	CSc1cnc2cncnc2n1
8.05000019073486	QSARToolbox	1	0	CSc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CSc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CSc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CSc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,CSc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29692	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl
3.22000002861023	QSARToolbox	0	-1	CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1	CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1	mol35093	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
5.0	QSARToolbox	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
1.9099999666214	QSARToolbox	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
2.20000004768372	QSARToolbox	1	0	CSc1nc2nccnc2c[nH+]1,CSc1ncc2nccnc2[nH+]1,CSc1ncc2[nH+]ccnc2n1,CSc1ncc2ncc[nH+]c2n1	CSc1ncc2nccnc2n1	mol4833	CSc1ncc2nccnc2n1
3.9300000667572	QSARToolbox	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.89000010490417	QSARToolbox	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
4.8899998664856	QSARToolbox	0	-1	CSc1ncnc2[nH]c[n+]([O-])c12,CSc1ncnc2[n-]c[n+](O)c12	CSc1ncnc2[n-]c[n+]([O-])c12	mol35094	CSc1ncnc2[nH]c[n+]([O-])c12
8.73999977111816	QSARToolbox	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
2.58999991416931	QSARToolbox	1	0	CSc1ncnc2ncc[nH+]c12,CSc1nc[nH+]c2nccnc12,CSc1[nH+]cnc2nccnc12,CSc1ncnc2[nH+]ccnc12	CSc1ncnc2nccnc12	mol4834	CSc1ncnc2nccnc12
3.07999992370605	QSARToolbox	1	0	C[C@@H](N)C[C@@H](O)C(O)=[OH+],C[C@@H](N)C[C@@H]([OH2+])C(=O)O,C[C@@H]([NH3+])C[C@@H](O)C(=O)O	C[C@@H]([NH3+])C[C@@H](O)C(=O)[O-],C[C@@H](N)C[C@@H](O)C(=O)O	mol35095	C[C@@H](N)C[C@@H](O)C(=O)O
8.81999969482422	QSARToolbox	1	0	C[C@@H](/[NH+]=C/c1ccccc1O)c1cccc2ccccc12	C[C@@H](/N=C/c1ccccc1O)c1cccc2ccccc12,C[C@@H](/[NH+]=C/c1ccccc1[O-])c1cccc2ccccc12	mol35096	C[C@@H](/N=C/c1ccccc1O)c1cccc2ccccc12
4.59000015258789	QSARToolbox	0	-1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)O)C1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)[O-])C1	mol31891	CC(C(=O)O)C1CCC[C@@H](C)C1
10.6199998855591	QSARToolbox	1	0	C[C@@H]1CCCC[C@H]1[NH3+]	C[C@@H]1CCCC[C@H]1N	mol3287	C[C@@H]1CCCC[C@H]1N
4.73999977111816	QSARToolbox	0	-1	C[C@@H]1CC[C@@H](C)C1C(=O)O	C[C@@H]1CC[C@@H](C)C1C(=O)[O-]	mol35097	C[C@@H]1CC[C@@H](C)C1C(=O)O
4.01999998092651	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
5.32999992370606	QSARToolbox	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
8.39999961853027	QSARToolbox	1	0	CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=[OH+],CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O	mol35098	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O
5.30000019073486	QSARToolbox	0	-1	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol35099	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
9.39999961853027	QSARToolbox	0	-1	C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@](O)(C(F)(F)F)O1	C[C@]1(C(F)(F)F)C[C@]([O-])(C(F)(F)F)C[C@@](O)(C(F)(F)F)O1,C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@]([O-])(C(F)(F)F)O1	mol35100	C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)CC(O)(C(F)(F)F)O1
3.97000002861023	QSARToolbox	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
3.89000010490417	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol2306	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
2.97000002861023	QSARToolbox	1	0	C[C@H](N)C[C@@H]([OH2+])C(=O)O,C[C@H](N)C[C@@H](O)C(O)=[OH+],C[C@H]([NH3+])C[C@@H](O)C(=O)O	C[C@H]([NH3+])C[C@@H](O)C(=O)[O-],C[C@H](N)C[C@@H](O)C(=O)O	mol35103	C[C@H](N)C[C@@H](O)C(=O)O
4.8899998664856	QSARToolbox	1	0	C[C@H](NC(=[SH+])Nc1ccncc1)C(C)(C)C,C[C@H](NC(=S)Nc1cc[nH+]cc1)C(C)(C)C	C[C@H](NC(=S)Nc1ccncc1)C(C)(C)C	mol35104	C[C@H](NC(=S)Nc1ccncc1)C(C)(C)C
3.17000007629395	QSARToolbox	0	-1	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
1.25	QSARToolbox	1	0	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
10.6000003814697	QSARToolbox	1	0	C[C@H]1CCCC[C@H]1[NH3+]	C[C@H]1CCCC[C@H]1N	mol3286	C[C@H]1CCCC[C@H]1N
10.3699998855591	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.210000038147	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
4.88000011444092	QSARToolbox	0	-1	C[C@H]1CCC[C@@H](C(=O)O)C1	C[C@H]1CCC[C@@H](C(=O)[O-])C1	mol22287	C[C@H]1CCC[C@@H](C(=O)O)C1
10.5100002288818	QSARToolbox	1	0	C[C@H]1CCC[C@@H]([NH+](C)C)C1	C[C@H]1CCC[C@@H](N(C)C)C1	mol35105	C[C@H]1CCC[C@@H](N(C)C)C1
4.69000005722046	QSARToolbox	0	-1	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@H]1C(=O)[O-]	mol12914	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O
5.40000009536743	QSARToolbox	0	-1	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)[O-]	mol12915	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O
4.8899998664856	QSARToolbox	0	-1	C[C@H]1CC[C@H](C(=O)O)CC1	C[C@H]1CC[C@H](C(=O)[O-])CC1	mol12910	C[C@H]1CC[C@H](C(=O)O)CC1
5.03999996185303	QSARToolbox	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol12909	C[C@H]1CC[C@@H](C(=O)O)CC1
10.460000038147	QSARToolbox	1	0	C[NH+](C)[C@H]1CC[C@@H](C)CC1	CN(C)[C@H]1CC[C@@H](C)CC1	mol13017	CN(C)[C@H]1CC[C@@H](C)CC1
4.57000017166138	QSARToolbox	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
8.89999961853027	QSARToolbox	0	-1	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)O)C3=O)C[C@H](C)N1	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)c[c-](C4CC4)c3c2F)C[C@H](C)N1	mol35106	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)C(C2CC2)C=C(C(=O)O)C3=O)C[C@H](C)N1
4.1399998664856	QSARToolbox	2	1	C[C@@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@@H]1CNC[C@H](C)[NH2+]1,C[C@@H]1C[NH2+]C[C@H](C)N1	mol12376	C[C@@H]1CNC[C@H](C)N1
9.6899995803833	QSARToolbox	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.25	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.03000020980835	QSARToolbox	0	-1	C[C@H]1C[C@H]1C(=O)O	C[C@H]1C[C@H]1C(=O)[O-]	mol9320	C[C@H]1C[C@H]1C(=O)O
10.6199998855591	QSARToolbox	1	0	""	""	mol35107	C[C@H]1C[C@H]2CC[N@@]1C2
5.34000015258789	QSARToolbox	1	0	C[C@@H]1[NH2+][C@@H]1C	C[C@@H]1N[C@@H]1C	mol3555	C[C@@H]1N[C@@H]1C
8.43000030517578	QSARToolbox	-5	-6	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-],C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2[O-])[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]	mol35108	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O
9.5	QSARToolbox	-2	-3	C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H]([NH2+]CC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-],C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)[O-]	C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H](NCC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-]	mol35109	C[C@H]1[C@@H](NCC(=O)O)[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)O
4.55999994277954	QSARToolbox	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC(F)(F)F	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)(F)F,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CC(F)(F)F	mol35110	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)(F)F
6.51999998092651	QSARToolbox	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC(F)F	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)F,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CC(F)F	mol35111	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)F
8.35000038146973	QSARToolbox	0	-1	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCF,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CCF	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CCN2CCF	mol35112	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCF
9.57999992370606	QSARToolbox	-1	-2	C[C@](O)(C[C@@H](N)C(=O)O)C(=O)[O-],C[C@]([O-])(C[C@@H](N)C(=O)O)C(=O)O,C[C@](O)(C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],C[C@](O)(C[C@@H](N)C(=O)[O-])C(=O)O	C[C@]([O-])(C[C@@H](N)C(=O)[O-])C(=O)O,C[C@]([O-])(C[C@@H](N)C(=O)O)C(=O)[O-],C[C@](O)(C[C@@H](N)C(=O)[O-])C(=O)[O-]	mol35113	C[C@](O)(C[C@@H](N)C(=O)O)C(=O)O
1.85000002384186	QSARToolbox	1	0	C[C@](O)(C[C@H](N)C(O)=[OH+])C(=O)O,C[C@]([OH2+])(C[C@H](N)C(=O)O)C(=O)O,C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)O,C[C@](O)(C[C@H](N)C(=O)O)C(O)=[OH+]	C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)O,C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)[O-],C[C@](O)(C[C@H](N)C(=O)O)C(=O)O	mol35114	C[C@](O)(C[C@H](N)C(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)O	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)[O-],C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)[O-])[C@H]1C(=O)O	mol35115	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)O
6.90000009536743	QSARToolbox	-1	-2	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N2CCCC2)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)N2CCCC2)C1	mol35116	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N2CCCC2)C1
7.30000019073486	QSARToolbox	-2	-3	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
5.84999990463257	QSARToolbox	-2	-3	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
3.29999995231628	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1	C[C@@]1(C(=O)[O-])C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
3.60999989509583	QSARToolbox	0	-1	C[C@@]1(C(=O)O)C[C@@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@@]1(C)C(=O)O	mol35118	C[C@@]1(C(=O)O)C[C@@]1(C)C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@@]1(C(=O)O)C[C@H]1C(=O)O	C[C@@]1(C(=O)O)C[C@H]1C(=O)[O-],C[C@@]1(C(=O)[O-])C[C@H]1C(=O)O	mol9553	C[C@@]1(C(=O)O)C[C@H]1C(=O)O
6.92000007629395	QSARToolbox	-2	-3	CC1(C(=O)O)C[C@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	CC1(C(=O)[O-])C[C@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35119	C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
4.40000009536743	QSARToolbox	0	-1	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)NC2=O	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)[N-]C2=O,C[C@]12CC(=O)[N-][C@@]1(CCC(=O)O)C(=O)NC2=O,C[C@]12CC(=O)N[C@@]1(CCC(=O)[O-])C(=O)NC2=O	mol35120	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)NC2=O
3.59999990463257	QSARToolbox	1	0	C[C]1CN([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)C(=O)NC1=O,C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=[OH+],C[C]1CN([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)C(=O)NC1=O,C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=[OH+])NC1=O	C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	mol35121	C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
2.3199999332428	QSARToolbox	1	0	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O,C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11164	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O
4.90999984741211	QSARToolbox	0	-1	C[N+](C)(C)CCS[P@@](=O)([O-])O	""	mol35123	C[N+](C)(C)CCSP(=O)([O-])O
3.09999990463257	QSARToolbox	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1
2.92000007629395	QSARToolbox	5	4	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4[nH+]c(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol35124	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
7.94000005722046	QSARToolbox	1	0	C[N+](CO)(CO)CO	C[N+](C[O-])(CO)CO	mol35125	C[N+](CO)(CO)CO
2.00999999046326	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol35126	C[N+]1(CC(=O)[O-])CCCCC1
3.4300000667572	QSARToolbox	1	0	C[N+]1(CCC(=O)O)CCCCC1	C[N+]1(CCC(=O)[O-])CCCCC1	mol35127	C[N+]1(CCC(=O)[O-])CCCCC1
4.1100001335144	QSARToolbox	1	0	C[N+]1(CCCC(=O)O)CCCCC1	C[N+]1(CCCC(=O)[O-])CCCCC1	mol35128	C[N+]1(CCCC(=O)[O-])CCCCC1
4.32999992370606	QSARToolbox	1	0	C[N+]1(CCCCC(=O)O)CCCCC1	C[N+]1(CCCCC(=O)[O-])CCCCC1	mol35129	C[N+]1(CCCCC(=O)[O-])CCCCC1
4.44000005722046	QSARToolbox	1	0	C[N+]1(CCCCCC(=O)O)CCCCC1	C[N+]1(CCCCCC(=O)[O-])CCCCC1	mol35130	C[N+]1(CCCCCC(=O)[O-])CCCCC1
2.09999990463257	QSARToolbox	1	0	C[N@+]1(CC(=O)[O-])CC[N@@+](C)(CC(=O)O)CC1	C[N@+]1(CC(=O)[O-])CC[N@@+](C)(CC(=O)[O-])CC1	mol35131	C[N+]1(CC(=O)[O-])CC[N+](C)(CC(=O)[O-])CC1
6.78000020980835	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
6.53999996185303	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
10.5500001907349	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
7.67000007629395	QSARToolbox	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
9.52999973297119	QSARToolbox	1	0	C[Se]CC[NH3+]	C[Se]CCN	mol5835	C[Se]CCN
4.8899998664856	QSARToolbox	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
5.05999994277954	QSARToolbox	0	-1	C[Si](C)(C)CCCCCC(=O)O	C[Si](C)(C)CCCCCC(=O)[O-]	mol12865	C[Si](C)(C)CCCCCC(=O)O
9.02000045776367	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](C2CCCCC2)C1	C[Si](C)(C)OC1CN(C2CCCCC2)C1	mol15779	C[Si](C)(C)OC1CN(C2CCCCC2)C1
7.71999979019165	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(Cl)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1	mol15200	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1
7.90999984741211	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(F)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1	mol15201	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1
8.07999992370606	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccccc2)C1	C[Si](C)(C)OC1CN(Cc2ccccc2)C1	mol14584	C[Si](C)(C)OC1CN(Cc2ccccc2)C1
4.3600001335144	QSARToolbox	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
4.6399998664856	QSARToolbox	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
4.96999979019165	QSARToolbox	0	-1	C[Si](C)(CCl)CCCC(=O)O	C[Si](C)(CCl)CCCC(=O)[O-]	mol14045	C[Si](C)(CCl)CCCC(=O)O
3.5	QSARToolbox	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
5.07000017166138	QSARToolbox	2	1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1,CC[C@](C)(CN(C)C)OC(=O)c1ccc([NH3+])cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
8.90999984741211	QSARToolbox	1	0	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1,CC[C@](C)(CN(C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
4.19999980926514	QSARToolbox	1	0	CC[C@@](C)([NH3+])C(=O)O	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
9.97999954223633	QSARToolbox	0	-1	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	CC[C@@](C)(N)C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
1.39999997615814	QSARToolbox	1	0	CC[C@@](C)([NH3+])C(=O)O	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
5.90000009536743	QSARToolbox	0	-1	CC[C@](C)([NH3+])P(=O)([O-])O,CC[C@](C)(N)P(=O)(O)O	CC[C@](C)(N)P(=O)([O-])O,CC[C@](C)([NH3+])P(=O)([O-])[O-]	mol35134	CCC(C)(N)P(=O)(O)O
3.41000008583069	QSARToolbox	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.75	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC[C@H](C)[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,CC[C@H](C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]	mol35135	CCC(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
10.2799997329712	QSARToolbox	1	0	CC[C@H](C)C[NH+]1CCCCC1	CC[C@H](C)CN1CCCCC1	mol24555	CCC(C)CN1CCCCC1
7.6399998664856	QSARToolbox	1	0	CC[C@H](C)C[NH+]1CCc2ccccc2C1	CC[C@H](C)CN1CCc2ccccc2C1	mol24627	CCC(C)CN1CCc2ccccc2C1
8.11999988555908	QSARToolbox	1	0	CC[C@H](C)[NH+]1CCc2ccccc2C1	CC[C@H](C)N1CCc2ccccc2C1	mol24611	CCC(C)N1CCc2ccccc2C1
3.36999988555908	QSARToolbox	0	-1	CC[C@@H](C)OC(=O)c1ccccc1C(=O)O	CC[C@@H](C)OC(=O)c1ccccc1C(=O)[O-]	mol35136	CCC(C)OC(=O)c1ccccc1C(=O)O
1.05999994277954	QSARToolbox	1	0	CC[C@H](C)O[NH2+][C@H](C)C(=O)O,CC[C@H](C)ON[C@H](C)C(O)=[OH+]	CC[C@H](C)O[NH2+][C@H](C)C(=O)[O-],CC[C@H](C)ON[C@H](C)C(=O)O	mol35137	CCC(C)ONC(C)C(=O)O
5.13000011444092	QSARToolbox	1	0	CC[C@H](C)SSc1[nH]cc[nH+]1	CC[C@H](C)SSc1ncc[nH]1	mol35139	CCC(C)SSc1ncc[nH]1
12.8000001907349	QSARToolbox	0	-1	CC[C@H](CC(C)C)OO	CC[C@H](CC(C)C)O[O-]	mol13475	CCC(CC(C)C)OO
3.20000004768372	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1	CCC(CC)(C(=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35140	CCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
2.79999995231628	QSARToolbox	0	-1	CCC(CC)(C(=O)O)S(=O)(=O)N(C)c1ccccc1,CCC(CC)(C(=O)[O-])S(=O)(=O)[NH+](C)c1ccccc1	CCC(CC)(C(=O)[O-])S(=O)(=O)N(C)c1ccccc1	mol35141	CCC(CC)(C(=O)O)S(=O)(=O)N(C)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol35142	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
7.69999980926514	QSARToolbox	0	-1	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(CC)CC)C(=O)[N-]C(=O)NC1=O	mol11801	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O
10.6400003433228	QSARToolbox	1	0	CCC(CC)[NH+]1CCCCC1	CCC(CC)N1CCCCC1	mol24554	CCC(CC)N1CCCCC1
7.96000003814697	QSARToolbox	1	0	CCC(CC)[NH+]1CCc2ccccc2C1	CCC(CC)N1CCc2ccccc2C1	mol24628	CCC(CC)N1CCc2ccccc2C1
8.25	QSARToolbox	1	0	CCC(CC[NH3+])([N+](=O)[O-])[N+](=O)[O-]	CCC(CCN)([N+](=O)[O-])[N+](=O)[O-]	mol35143	CCC(CCN)([N+](=O)[O-])[N+](=O)[O-]
1.54999995231628	QSARToolbox	1	0	CC[C@@H](CO)[NH2+]Cl	CC[C@@H](CO)NCl	mol15995	CCC(CO)NCl
4.28999996185303	QSARToolbox	0	-1	CCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	CCC(CO[CH-]C(=O)O)(COCC(=O)O)COCC(=O)O,CCC(COCC(=O)[O-])(COCC(=O)O)COCC(=O)O	mol35144	CCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
4.1399998664856	QSARToolbox	0	-1	CCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	CCC(COCCC(=O)[O-])(COCCC(=O)O)COCCC(=O)O	mol35145	CCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
3.71000003814697	QSARToolbox	0	-1	CC[C@@H](Cl)CC[As](=O)(O)O	CC[C@@H](Cl)CC[As](=O)([O-])O	mol33117	CCC(Cl)CC[As](=O)(O)O
8.77000045776367	QSARToolbox	-1	-2	CC[C@@H](Cl)CC[As](=O)([O-])O	CC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33117	CCC(Cl)CC[As](=O)(O)O
4.09999990463257	QSARToolbox	0	-1	CCC([N+](=O)[O-])=[N+]([O-])O	CCC([N+](=O)[O-])=[N+]([O-])[O-]	mol13491	CCC([N+](=O)[O-])=[N+]([O-])O
5.94999980926514	QSARToolbox	1	0	CCC(N)=[NH+]O	CCC(N)=NO	mol15875	CCC(N)=NO
8.39000034332275	QSARToolbox	0	-1	CC[C@@H]([NH3+])C(=O)N[C@@H](CC)C(=O)[O-],CC[C@@H](N)C(=O)N[C@@H](CC)C(=O)O	CC[C@@H](N)C(=O)[N-][C@@H](CC)C(=O)O,CC[C@@H](N)C(=O)N[C@@H](CC)C(=O)[O-]	mol35147	CCC(N)C(=O)NC(CC)C(=O)O
9.11999988555908	QSARToolbox	0	-1	CC[C@@H]([NH3+])C(=O)N[O-],CC[C@@H](N)C(=O)NO	CC[C@@H](N)C(=O)[N-]O,CC[C@@H](N)C(=O)N[O-]	mol35148	CCC(N)C(=O)NO
5.57999992370606	QSARToolbox	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3414	CCC(N)C(O)c1ccc(O)c(O)c1
8.42000007629395	QSARToolbox	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3414	CCC(N)C(O)c1ccc(O)c(O)c1
4.65000009536743	QSARToolbox	1	0	CC[C@@H]([NH3+])c1cc(O)no1,CC[C@@H](N)c1cc(O)[nH+]o1,CC[C@@H](N)c1cc([OH2+])no1	CC[C@@H]([NH3+])c1cc([O-])no1,CC[C@@H](N)c1cc(O)no1	mol35149	CCC(N)c1cc(O)no1
5.80000019073486	QSARToolbox	1	0	CCC(N=O)=[NH+]O	CCC(N=O)=NO	mol15960	CCC(N=O)=NO
5.15000009536743	QSARToolbox	1	0	CCC(NO)=[NH+]O	CCC(=NO)NO,CCC(N[O-])=[NH+]O	mol15961	CCC(=NO)NO
10.6999998092651	QSARToolbox	0	-1	CCC(=NO)NO,CCC(N[O-])=[NH+]O	CCC(=N[O-])NO,CCC(=NO)N[O-]	mol15961	CCC(=NO)NO
4.15999984741211	QSARToolbox	0	-1	CC[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14723	CCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
8.89999961853027	QSARToolbox	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
9.0	QSARToolbox	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
8.69999980926514	QSARToolbox	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
9.5	QSARToolbox	1	0	CC[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	CC[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol5900	CCC(O)CN(CC(C)O)C(C)(C)C
9.60000038146973	QSARToolbox	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
9.19999980926514	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
9.19999980926514	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
9.10000038146973	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
9.39999961853027	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
8.14999961853027	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C(C)C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(C)C)C1=O	mol35150	CCC1(c2ccccc2)C(=O)NC(=O)N(C(C)C)C1=O
9.05000019073486	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N=C1OC(C)C	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N=C1OC(C)C	mol35151	CCC1(c2ccccc2)C(=O)NC(=O)N=C1OC(C)C
7.11999988555908	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
8.14000034332275	QSARToolbox	0	-1	CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O	CCC1([C@H](C)CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11746	CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	C/C=C/[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	C/C=C/[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol35152	C/C=C/C(C)C1(CC)C(=O)NC(=O)NC1=O
12.5200004577637	QSARToolbox	2	1	CCC1([C@H](C)c2ccccc2)C(=[OH+])NC(=O)NC1=[OH+],CCC1([C@H](C)c2ccccc2)C(=O)NC(=[OH+])NC1=[OH+]	CCC1([C@H](C)c2ccccc2)C(=O)NC(=O)NC1=[OH+],CCC1([C@H](C)c2ccccc2)C(=O)NC(=[OH+])NC1=O	mol35153	CCC1(C(C)c2ccccc2)C(=O)NC(=O)NC1=O
12.3199996948242	QSARToolbox	-1	-2	CCC1(C2CCCCC2)C(=O)[N-]C(=O)NC1=O	CCC1(C2CCCCC2)C(=O)[N-]C(=O)[N-]C1=O	mol35154	CCC1(C2CCCCC2)C(=O)NC(=O)NC1=O
6.55000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(Br)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(Br)cc2)C1=O	mol35155	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(Br)cc2)C1=O
6.6399998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(C)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(C)cc2)C1=O	mol35156	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(C)cc2)C1=O
6.80000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(OC)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(OC)cc2)C1=O	mol35157	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(OC)cc2)C1=O
6.3899998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(Br)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(Br)c2)C1=O	mol35158	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(Br)c2)C1=O
6.6399998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(C)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(C)c2)C1=O	mol35159	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(C)c2)C1=O
6.51000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(OC)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(OC)c2)C1=O	mol35160	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(OC)c2)C1=O
6.40000009536743	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2)C1=O	mol35161	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O
6.55999994277954	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2Br)C1=O	mol35162	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O
6.5	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2C)C1=O	mol35163	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2C)C1=O
6.53999996185303	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2OC)C1=O	mol15612	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O
7.32000017166138	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	mol35164	CCC1(CC)C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
8.01000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccc(Cl)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccc(Cl)cc2)C1=O	mol35165	CCC1(CC)C(=O)NC(=O)N(Cc2ccc(Cl)cc2)C1=O
7.48000001907349	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O	mol35166	CCC1(CC)C(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
7.23999977111816	QSARToolbox	0	-1	CCC1(CC)C(=O)N=C(OC(C)C)NC1=O	CCC1(CC)C(=O)N=C(OC(C)C)[N-]C1=O	mol35167	CCC1(CC)C(=O)N=C(OC(C)C)NC1=O
2.65000009536743	QSARToolbox	0	-1	CCC1(CC)COP(=S)(S)OC1	""	mol35168	CCC1(CC)COP(=S)(S)OC1
5.69999980926514	QSARToolbox	0	-1	CCC1(CC)OC(=O)NC1=O	CCC1(CC)OC(=O)[N-]C1=O	mol14264	CCC1(CC)OC(=O)NC1=O
6.42000007629395	QSARToolbox	0	-1	CCC1(CC)SC(=O)NC1=O	CCC1(CC)SC(=O)[N-]C1=O	mol14231	CCC1(CC)SC(=O)NC1=O
4.65999984741211	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)[O-])c1C	mol29811	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C
4.48999977111816	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c([CH-]C(=O)O)c1C	mol35169	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)O)c1C
4.30000019073486	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(/C=C2/N=C(/C=C3/NC(=O)C(C)=C3CC)C(C)=C2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)[N-]/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C	mol35170	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C
3.90000009536743	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(/C=C2/N=C(/C=C3/NC(=O)C(C)=C3CC)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C	mol35171	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
4.67999982833862	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C)c(CCC(=O)O)c1C	mol35172	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C
4.59000015258789	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c([CH-]C(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)[O-])c1C	mol35173	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)O)c1C
4.5	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C	mol30158	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C
4.19999980926514	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C	mol35174	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
4.19999980926514	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol35175	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
7.67999982833862	QSARToolbox	1	0	CCC1=C(c2ccc(Cl)cc2)N2CC[NH+]=C2S1	CCC1=C(c2ccc(Cl)cc2)N2CCN=C2S1	mol35176	CCC1=C(c2ccc(Cl)cc2)N2CCN=C2S1
8.34000015258789	QSARToolbox	0	-1	CCC1=CC(=O)C=C(CC)C1=NO	CCC1=CC(=O)C=C(CC)C1=N[O-]	mol13924	CCC1=CC(=O)C=C(CC)C1=NO
6.5	QSARToolbox	0	-1	CCC1C(=O)c2ccccc2C1=O	CC[C-]1C(=O)c2ccccc2C1=O	mol13720	CCC1C(=O)c2ccccc2C1=O
3.27999997138977	QSARToolbox	1	0	CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1	CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1	mol35177	CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
5.28000020980835	QSARToolbox	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol7565	CCC1CSC(C(C)C)=N1
7.07999992370606	QSARToolbox	1	0	CCCC(=[NH2+])OCC	CCCC(=N)OCC	mol12504	CCCC(=N)OCC
7.17000007629395	QSARToolbox	1	0	CCCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1326	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
8.61999988555908	QSARToolbox	1	0	CCCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15486	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
3.97000002861023	QSARToolbox	0	-1	CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CC[CH-]C(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol30301	CCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
10.2799997329712	QSARToolbox	0	-1	CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN,CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCC[NH3+]	CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[N-]CCCCCCCCCCCCN,CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCCN,CCCC(=O)[N-][C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN	mol35178	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN
9.31999969482422	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCC[NH2+]CCCN	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCC[NH3+]	mol35179	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
9.71000003814697	QSARToolbox	2	1	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCC[NH2+]CCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCC[NH3+]	CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCCN	mol35180	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN
9.47000026702881	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCC[NH3+]	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCCN	mol35181	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN
9.22999954223633	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCC[NH3+]	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+]	mol35182	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN
10.0100002288818	QSARToolbox	0	-1	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCC[NH3+]	CCCC(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]CCCOCCCCOCCCN	mol35183	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN
14.1899995803833	QSARToolbox	-1	-2	CCCC(=O)[N-][C@H](O)C(Cl)(Cl)Cl,CCCC(=O)N[C@H]([O-])C(Cl)(Cl)Cl	CCCC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol35184	CCCC(=O)NC(O)C(Cl)(Cl)Cl
8.56999969482422	QSARToolbox	-1	-2	CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O	CCCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O	mol35185	CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O
8.5	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@@H](C[NH2+]C(C)C)OC(=O)C2CC2)c(C(C)=O)c1,CCCC(=[OH+])Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1,CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=[OH+])c1,CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=[OH+])C2CC2)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1	mol35186	CCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1
8.5	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CCC	C=CC[C@](C)(CN(CC)CC)OC(=O)CCC	mol15126	C=CCC(C)(CN(CC)CC)OC(=O)CCC
3.55999994277954	QSARToolbox	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3042	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
3.75	QSARToolbox	0	-1	CCCC(=O)Oc1ccccc1C(=O)O	CCCC(=O)Oc1ccccc1C(=O)[O-]	mol35187	CCCC(=O)Oc1ccccc1C(=O)O
4.78000020980835	QSARToolbox	0	-1	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)O	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)[O-]	mol14278	CCCC(C(CC)CO)C(CC)C(=O)O
3.0	QSARToolbox	0	-1	CCC[C@H](C(=O)O)[As](=O)(O)O	CCC[C@H](C(=O)[O-])[As](=O)(O)O,CCC[C@H](C(=O)O)[As](=O)([O-])O	mol35188	CCCC(C(=O)O)[As](=O)(O)O
2.55999994277954	QSARToolbox	0	-1	CCC[C@@H](C(=O)O)[Se@@](=O)O	CCC[C@@H](C(=O)O)[Se@@](=O)[O-],CCC[C@@H](C(=O)[O-])[Se@@](=O)O	mol35189	CCCC(C(=O)O)[Se](=O)O
2.47000002861023	QSARToolbox	0	-1	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1O	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1[O-]	mol13236	CCCC(C)C1C(=O)NC(=S)N=C1O
10.7200002670288	QSARToolbox	1	0	CCC[C@@H](C)[NH+]1CCCCC1	CCC[C@@H](C)N1CCCCC1	mol24559	CCCC(C)N1CCCCC1
8.10999965667725	QSARToolbox	1	0	CCC[C@@H](C)[NH+]1CCc2ccccc2C1	CCC[C@@H](C)N1CCc2ccccc2C1	mol24626	CCCC(C)N1CCc2ccccc2C1
3.50999999046326	QSARToolbox	0	-1	CCC[C@@H](Cl)CC[As](=O)(O)O	CCC[C@@H](Cl)CC[As](=O)([O-])O	mol33118	CCCC(Cl)CC[As](=O)(O)O
8.3100004196167	QSARToolbox	-1	-2	CCC[C@@H](Cl)CC[As](=O)([O-])O	CCC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33118	CCCC(Cl)CC[As](=O)(O)O
9.35000038146973	QSARToolbox	0	-1	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	CCC[C@H](N)C(=O)N[O-],CCC[C@H](N)C(=O)[N-]O	mol31396	CCCC(N)C(=O)NO
4.69000005722046	QSARToolbox	1	0	CCC[C@H](N)c1cc(O)[nH+]o1,CCC[C@H]([NH3+])c1cc(O)no1,CCC[C@H](N)c1cc([OH2+])no1	CCC[C@H](N)c1cc(O)no1,CCC[C@H]([NH3+])c1cc([O-])no1	mol35190	CCCC(N)c1cc(O)no1
4.01999998092651	QSARToolbox	0	-1	CCC[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CCC[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15363	CCCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
6.59999990463257	QSARToolbox	0	-1	CCCC1(Br)C(=O)NC(=O)NC1=O	CCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol13902	CCCC1(Br)C(=O)NC(=O)NC1=O
7.82000017166138	QSARToolbox	0	-1	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O	C=C(C)CC1(CCC)C(=O)[N-]C(=O)NC1=O	mol11618	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O
12.0600004196167	QSARToolbox	-1	-2	CCCC1(CC)C(=O)[N-]C(=O)NC1=O	CCCC1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol35191	CCCC1(CC)C(=O)NC(=O)NC1=O
6.36999988555908	QSARToolbox	0	-1	CCCC1(CCC)SC(=O)NC1=O	CCCC1(CCC)SC(=O)[N-]C1=O	mol13936	CCCC1(CCC)SC(=O)NC1=O
6.25	QSARToolbox	0	-1	CCC[C@@H]1N[C@H](C(=O)O)CS1,CCC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1	CCC[C@@H]1N[C@H](C(=O)[O-])CS1	mol35192	CCCC1N[C@H](C(=O)O)CS1
2.67000007629395	QSARToolbox	1	0	CCCCC#Cc1cccc[nH+]1	CCCCC#Cc1ccccn1	mol35193	CCCCC#Cc1ccccn1
3.65000009536743	QSARToolbox	0	-1	C=C(CC)[C@@](CCCC)(C(=O)O)C(=O)OC	C=C(CC)[C@@](CCCC)(C(=O)[O-])C(=O)OC	mol35194	C=C(CC)C(CCCC)(C(=O)O)C(=O)OC
3.07999992370605	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol35195	CCCCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
11.3999996185303	QSARToolbox	0	-1	CCCC[C@@H](CC)CNC(=N)NC(=N)N	CCCC[C@@H](CC)CNC(=N)NC(=N)[NH-],CCCC[C@@H](CC)CNC(=N)NC(=[N-])N,CCCC[C@@H](CC)C[N-]C(=N)NC(=N)N,CCCC[C@@H](CC)CNC(=N)[N-]C(=N)N,CCCC[C@@H](CC)CNC(=[N-])NC(=N)N	mol35196	CCCCC(CC)CNC(=N)NC(=N)N
6.55999994277954	QSARToolbox	0	-1	CCCCC1(Br)C(=O)NC(=O)NC1=O	CCCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol35197	CCCCC1(Br)C(=O)NC(=O)NC1=O
7.36999988555908	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
7.26999998092651	QSARToolbox	0	-1	C=CCC1(CCCC)C(=O)NC(=S)NC1=O	C=CCC1(CCCC)C(=O)[N-]C(=S)NC1=O	mol11647	C=CCC1(CCCC)C(=O)NC(=S)NC1=O
4.5	QSARToolbox	0	-1	CCCC/C=[N+](\[O-])O	CCCCC=[N+]([O-])[O-]	mol12489	CCCC/C=[N+](\[O-])O
10.3999996185303	QSARToolbox	1	0	CCCCCC(N)=[NH+]N(C)C,CCCCCC(N)=N[NH+](C)C	CCCCCC(N)=NN(C)C	mol14081	CCCCCC(N)=NN(C)C
9.80000019073486	QSARToolbox	1	0	CCCCCC(=N[NH+](C)C)NN(C)C,CCCCCC(NN(C)C)=[NH+]N(C)C,CCCCCC(=NN(C)C)N[NH+](C)C	CCCCCC(=NN(C)C)NN(C)C	mol35198	CCCCCC(=NN(C)C)NN(C)C
4.07000017166138	QSARToolbox	0	-1	CCCCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CCCCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30328	CCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
9.0	QSARToolbox	0	-1	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1	CCCCCCCCCCCCCC(=O)N([O-])c1ccccc1	mol15679	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1
6.48000001907349	QSARToolbox	0	-1	CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@@](O)(=S)O1	""	mol19139	CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
11.039999961853	QSARToolbox	-4	-5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,CCCCCCCCCCCCCCCC(=O)OC[C@H](C[NH+](CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol35201	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.36999988555908	QSARToolbox	0	-1	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O	CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])O	mol35202	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.48000001907349	QSARToolbox	4	3	""	""	mol35204	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CNC(=O)C(CCCNCCCN)NCCCN
5.5	QSARToolbox	1	0	CCCCCCCCCCCCCCCCCc1c2ccccc2[nH+]c2ccccc12	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12	mol14425	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.40000009536743	QSARToolbox	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	mol14395	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1
4.0	QSARToolbox	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1,CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1ccnc1	mol14361	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1ccnc1
1.21000003814697	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCCCCCNc1ccccc1	mol35205	CCCCCCCCCCCCCCCCNc1ccccc1
6.09999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.69999980926514	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
6.30000019073486	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
6.09999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCCCCCN(CCO)C[C@H](O)CC	mol15641	CCCCCCCCCCCCCCN(CCO)CC(O)CC
6.30999994277954	QSARToolbox	1	0	CCCCCCCCCCCCN(C)Cc1cccc(C)[nH+]1,CCCCCCCCCCCC[NH+](C)Cc1cccc(C)n1	CCCCCCCCCCCCN(C)Cc1cccc(C)n1	mol35206	CCCCCCCCCCCCN(C)Cc1cccc(C)n1
5.40999984741211	QSARToolbox	2	1	CCCCCCCCCCCC[NH+](C)Cc1cc[nH+]cc1	CCCCCCCCCCCC[NH+](C)Cc1ccncc1,CCCCCCCCCCCCN(C)Cc1cc[nH+]cc1	mol35207	CCCCCCCCCCCCN(C)Cc1ccncc1
6.19999980926514	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.57999992370606	QSARToolbox	2	1	CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1cccc[nH+]1	CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1ccccn1,CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1cccc[nH+]1	mol35208	CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccccn1
2.0	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+]	CCCCCCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol35209	CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.5	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol14775	CCCCCCCCCCCCN(CCO)CC(C)O
6.40000009536743	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
3.80999994277954	QSARToolbox	1	0	CCCCCCCCCCCC[NH+]1CCSCCSCCCSCCSCC1	CCCCCCCCCCCCN1CCSCCSCCCSCCSCC1	mol35210	CCCCCCCCCCCCN1CCSCCSCCCSCCSCC1
5.07999992370606	QSARToolbox	2	1	CCCCCCCCCCCC[NH2+]Cc1cccc[nH+]1	CCCCCCCCCCCCNCc1cccc[nH+]1,CCCCCCCCCCCC[NH2+]Cc1ccccn1	mol35211	CCCCCCCCCCCCNCc1ccccn1
6.65000009536743	QSARToolbox	1	0	CCCCCCCCCCCCNCc1cc[nH+]cc1,CCCCCCCCCCCC[NH2+]Cc1ccncc1	CCCCCCCCCCCCNCc1ccncc1	mol35212	CCCCCCCCCCCCNCc1ccncc1
3.73000001907349	QSARToolbox	1	0	CCCCCCCCCCCCc1cccc[nH+]1	CCCCCCCCCCCCc1ccccn1	mol35213	CCCCCCCCCCCCc1ccccn1
6.69999980926514	QSARToolbox	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
6.59999990463257	QSARToolbox	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
7.5	QSARToolbox	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
7.19999980926514	QSARToolbox	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	CCCCCCCCCCNCCC(=O)[O-]	mol14611	CCCCCCCCCCNCCC(=O)O
3.15000009536743	QSARToolbox	1	0	CCCCCCCCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCCCCCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCCCCCCCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+]	CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCCCCCCCCCOC(=O)C[C@@H](NCCO)C(=O)O	mol35214	CCCCCCCCCCOC(=O)CC(NCCO)C(=O)O
4.09999990463257	QSARToolbox	0	-1	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)[O-],[CH2-]C1=C(/C=C(\CCCCCCCCC)C(=O)O)C(=O)C(OC)=C(OC)C1=O	mol29979	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
8.10000038146973	QSARToolbox	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
7.5	QSARToolbox	1	0	CCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5932	CCCCCCCCN(CC(O)CC)CC(O)CC
1.89999997615814	QSARToolbox	1	0	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol12094	CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
8.19999980926514	QSARToolbox	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.30000019073486	QSARToolbox	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
9.11999988555908	QSARToolbox	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
8.27999973297119	QSARToolbox	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
7.07999992370606	QSARToolbox	1	0	CCCCCCCCN1CC[NH+](c2ccccc2)CC1,CCCCCCCC[NH+]1CCN(c2ccccc2)CC1	CCCCCCCCN1CCN(c2ccccc2)CC1	mol24670	CCCCCCCCN1CCN(c2ccccc2)CC1
7.40999984741211	QSARToolbox	1	0	CCCCCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCCCCN1CCN(c2ccccc2OC)CC1	mol24682	CCCCCCCCN1CCN(c2ccccc2OC)CC1
4.92999982833862	QSARToolbox	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
5.42000007629395	QSARToolbox	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
1.74000000953674	QSARToolbox	1	0	C[n+]1cc([O-])cc[nH+]1,C[n+]1cc(O)ccn1	[CH2-][n+]1cc(O)ccn1,C[n+]1cc([O-])ccn1	mol35216	C[n+]1cc([O-])ccn1
6.1399998664856	QSARToolbox	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
1.72000002861023	QSARToolbox	1	0	C[n+]1ccc(C(=O)O)cc1	C[n+]1ccc(C(=O)[O-])cc1,[CH2-][n+]1ccc(C(=O)O)cc1	mol35217	C[n+]1ccc(C(=O)[O-])cc1
8.27000045776367	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.60000038146973	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.22999954223633	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
7.09000015258789	QSARToolbox	1	0	C[n+]1ccc2ccc(O)cc2c1	[CH2-][n+]1ccc2ccc(O)cc2c1,C[n+]1ccc2ccc([O-])cc2c1	mol35218	C[n+]1ccc2ccc([O-])cc2c1
7.32999992370606	QSARToolbox	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
9.02000045776367	QSARToolbox	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
6.61999988555908	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.59999990463257	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.5	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.46000003814697	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
2.92000007629395	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)[O-])c1	mol13053	C[n+]1cccc(C(=O)O)c1
6.80999994277954	QSARToolbox	1	0	C[n+]1cccc2cccc(O)c21	[CH2-][n+]1cccc2cccc(O)c21,C[n+]1cccc2cccc([O-])c21	mol35219	C[n+]1cccc2cccc([O-])c21
6.80000019073486	QSARToolbox	1	0	C[n+]1cccc2cccc(O)c21	[CH2-][n+]1cccc2cccc(O)c21,C[n+]1cccc2cccc([O-])c21	mol35219	C[n+]1cccc2cccc([O-])c21
5.73000001907349	QSARToolbox	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
10.5699996948242	QSARToolbox	1	0	C[n+]1ccccc1C(C)(O)O	C[n+]1ccccc1C(C)([O-])O,[CH2-][n+]1ccccc1C(C)(O)O	mol14227	C[n+]1ccccc1C(C)(O)O
7.75	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
9.89999961853027	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.92999982833862	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
8.0	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.82000017166138	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
8.05000019073486	QSARToolbox	2	1	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1	C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1	mol14915	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1
4.5	QSARToolbox	0	-1	C/C(=C\c1ccc(O)c(O)c1)C(=O)O	C/C(=C\c1ccc(O)c(O)c1)C(=O)[O-],C/C(=C\c1ccc([O-])c(O)c1)C(=O)O,C/C(=C\c1ccc(O)c([O-])c1)C(=O)O	mol35220	C/C(=C\c1ccc(O)c(O)c1)C(=O)O
11.4300003051758	QSARToolbox	-1	-2	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	C/C(=N\[O-])C(=O)[O-]	mol22200	C/C(=N\O)C(=O)O
9.10000038146973	QSARToolbox	0	-1	C/C(=N/O)C(=O)CO	C/C(=N/O)C(=O)[CH-]O,C/C(=N/[O-])C(=O)CO,C/C(=N/O)C(=O)C[O-]	mol35222	C/C(=N/O)C(=O)CO
9.07999992370606	QSARToolbox	-1	-2	N[C-](Cc1ccc(O)c(O)c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])O,N[C@H](Cc1ccc([O-])c(O)c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc([O-])c([O-])c1)P(=O)(O)O,N[C@H](Cc1ccc(O)c([O-])c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-],[NH3+][C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])O	[NH3+][C@H](Cc1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C-](Cc1ccc(O)c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])O,N[C-](Cc1ccc([O-])c(O)c1)P(=O)(O)O,N[C@H](Cc1ccc([O-])c([O-])c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])[O-],[NH3+][C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C-](Cc1ccc(O)c([O-])c1)P(=O)(O)O,N[C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-]	mol35223	NC(Cc1ccc(O)c(O)c1)P(=O)(O)O
8.10000038146973	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35224	NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
12.6199998855591	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)O,N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-]	mol35225	NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
9.55000019073486	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)O,N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-]	mol35225	NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
5.23999977111816	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.40000009536743	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.19999980926514	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
2.66000008583069	QSARToolbox	2	1	N=C(N)NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(O)=[OH+],NC(=[NH2+])NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(O)=[OH+],N=C(N)NCCC[C@@H](NC(=[OH+])[C@H]([NH3+])Cc1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(O)=[OH+],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(O)=[OH+],N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(=O)O	mol35226	N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
6.78000020980835	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NO,N[C@@H](Cc1ccccc1)C(=[OH+])NO	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	mol31423	NC(Cc1ccccc1)C(=O)NO
7.21999979019165	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.44999980926514	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.15000009536743	QSARToolbox	1	0	NC(=S)[C@@H]([NH3+])Cc1ccccc1	NC(=S)[C@@H](N)Cc1ccccc1	mol12576	NC(=S)C(N)Cc1ccccc1
7.05999994277954	QSARToolbox	2	1	NC(=[NH+]O)[C@@H]([NH3+])Cc1ccccc1	NC(=NO)[C@@H]([NH3+])Cc1ccccc1,NC(=[NH+]O)[C@@H](N)Cc1ccccc1	mol5441	NC(=NO)C(N)Cc1ccccc1
10.7600002288818	QSARToolbox	-1	-2	N[C@@H](Cc1ccccc1)P(=O)([O-])O,N[C-](Cc1ccccc1)P(=O)(O)O,[NH3+][C@@H](Cc1ccccc1)P(=O)([O-])[O-]	N[C@@H](Cc1ccccc1)P(=O)([O-])[O-],N[C-](Cc1ccccc1)P(=O)([O-])O	mol35228	NC(Cc1ccccc1)P(=O)(O)O
8.18000030517578	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.92999994754791	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
9.10000038146973	QSARToolbox	0	-1	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.22000026702881	QSARToolbox	0	-1	N[C@@H](Cc1cc[nH+]cc1)C(=O)[O-],N[C@@H](Cc1ccncc1)C(=O)O,[NH3+][C@@H](Cc1ccncc1)C(=O)[O-]	N[C@@H](Cc1ccncc1)C(=O)[O-]	mol12600	NC(Cc1ccncc1)C(=O)O
1.77999997138977	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-],N[C@@H](Cc1cc[nH+]n1O)C(=O)O,[NH3+][C@@H](Cc1ccnn1O)C(=O)O	N[C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)O	mol16806	NC(Cc1ccnn1O)C(=O)O
6.59999990463257	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(Cl)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)[nH+]c1N	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N	mol29656	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N
8.69999980926514	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
5.44999980926514	QSARToolbox	1	0	NC(=[NH2+])NC(=O)c1nc(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c(O)nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c([OH2+])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(O)nc1N	N=C(N)NC(=O)c1nc(Cl)c([O-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)nc1N	mol29624	N=C(N)NC(=O)c1nc(Cl)c(O)nc1N
4.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Cl)c(S)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(S)nc1N,NC(=[NH2+])NC(=[OH+])c1nc(Cl)c([S-])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(S)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=[OH+])c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1[NH3+]	N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c([S-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1N	mol29653	N=C(N)NC(=O)c1nc(Cl)c(S)nc1N
7.09999990463257	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1nc(Cl)cnc1N,N=C(N)NC(=O)c1[nH+]c(Cl)cnc1N,NC(=[NH2+])NC(=O)c1nc(Cl)cnc1N,N=C(N)NC(=O)c1nc(Cl)c[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)cnc1[NH3+]	N=C(N)NC(=O)c1nc(Cl)cnc1N	mol29593	N=C(N)NC(=O)c1nc(Cl)cnc1N
9.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(F)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(F)c(N)nc1N	N=C(N)NC(=O)c1nc(F)c(N)nc1N	mol29590	N=C(N)NC(=O)c1nc(F)c(N)nc1N
8.22000026702881	QSARToolbox	1	0	NC(=[NH2+])NC(=O)c1nc(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)[nH+]c1N,N=C(N)NC(=O)c1[nH+]c(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1[NH3+],N=C(N)NC(=O)c1nc(SC(F)(F)F)c([NH3+])nc1N,N=C(N)NC(=[OH+])c1nc(SC(F)(F)F)c(N)nc1N	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N	mol29790	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N
9.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1[NH3+],N=C(N)NC(=[OH+])c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)[nH+]c1N,NC(=[NH2+])NC(=O)c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(Sc2ccccc2)c(N)nc1N	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N	mol29813	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N
9.30000019073486	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1ncc(N)nc1N,N=C(N)NC(=O)c1ncc(N)[nH+]c1N,N=C(N)NC(=O)c1ncc(N)nc1[NH3+],N=C(N)NC(=O)c1ncc([NH3+])nc1N,NC(=[NH2+])NC(=O)c1ncc(N)nc1N,N=C(N)NC(=O)c1[nH+]cc(N)nc1N	N=C(N)NC(=O)c1ncc(N)nc1N	mol29568	N=C(N)NC(=O)c1ncc(N)nc1N
2.54999995231628	QSARToolbox	0	-1	N#CN=C(N)NC#N	N#CN=C(N)[N-]C#N,N#CN=C([NH-])NC#N	mol35229	N#CN=C(N)NC#N
8.27999973297119	QSARToolbox	0	-1	NC(=N[N+](=O)[O-])N/N=C\C=C\c1ccccc1	[NH-]C(=N[N+](=O)[O-])N/N=C\C=C\c1ccccc1,NC(=N[N+](=O)[O-])[N-]/N=C\C=C\c1ccccc1	mol35230	NC(=N[N+](=O)[O-])NN=C/C=C/c1ccccc1
4.09999990463257	QSARToolbox	0	-1	NC(O)=C(O)c1ccccc1,[NH3+]C(O)=C([O-])c1ccccc1,[NH3+]C([O-])=C(O)c1ccccc1	[NH3+]C([O-])=C([O-])c1ccccc1,NC([O-])=C(O)c1ccccc1,NC(O)=C([O-])c1ccccc1	mol35231	NC(O)=C(O)c1ccccc1
9.0	QSARToolbox	-2	-3	N[C-](c1ccc(O)c(O)c1)P(=O)([O-])O,[NH3+][C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])O,[NH3+][C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])[O-],[NH3+][C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C@@H](c1ccc(O)c(O)c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c([O-])c1)P(=O)(O)O,N[C-](c1ccc([O-])c(O)c1)P(=O)(O)O,N[C-](c1ccc(O)c([O-])c1)P(=O)(O)O,N[C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])O	N[C-](c1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C-](c1ccc(O)c(O)c1)P(=O)([O-])[O-],[NH3+][C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C-](c1ccc(O)c([O-])c1)P(=O)([O-])O,N[C-](c1ccc([O-])c([O-])c1)P(=O)(O)O	mol35232	NC(c1ccc(O)c(O)c1)P(=O)(O)O
9.4399995803833	QSARToolbox	-2	-3	N[C@@H](c1cccc([O-])c1[O-])P(=O)(O)O,[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
4.07000017166138	QSARToolbox	2	1	NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
8.86999988555908	QSARToolbox	1	0	NC1=CC(=[NH2+])c2ccccc2C1=O,N=C1C=C([NH3+])C(=O)c2ccccc21	N=C1C=C(N)C(=O)c2ccccc21	mol13770	N=C1C=C(N)C(=O)c2ccccc21
0.280000001192093	QSARToolbox	1	0	NC1=NS(=O)(=O)Nc2[nH+]c[nH]c21,NC1=NS(=O)(=O)[NH2+]c2nc[nH]c21,NC1=[NH+]S(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
5.05000019073486	QSARToolbox	1	0	N/C=[NH+]/O	N/C=N/O	mol15826	N/C=N/O
4.05000019073486	QSARToolbox	1	0	[NH3+]CC#CC#CCCC(=O)O	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
8.26000022888184	QSARToolbox	0	-1	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
3.36999988555908	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	mol35233	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
2.70000004768372	QSARToolbox	1	0	NCC(=O)N[C@H](C(=O)O)[C@H](CC(O)=[OH+])C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O,NCC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(O)=[OH+],NCC(=O)N[C@H](C(O)=[OH+])[C@H](CC(=O)O)C(=O)O,NCC(=[OH+])N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O	[NH3+]CC(=O)N[C@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)[O-],NCC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O	mol35234	NCC(=O)NC(C(=O)O)C(CC(=O)O)C(=O)O
2.88000011444092	QSARToolbox	2	1	NCC(=O)N[C@H](CCC(N)=[OH+])C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=O)C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=[OH+])C(=O)O,NC(=O)CC[C@@H](NC(=[OH+])C[NH3+])C(=O)O,NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(O)=[OH+]	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
3.23000001907349	QSARToolbox	1	0	NCC(=O)N[C@H](CO)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](CO)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@H](CO)C(=O)NCC(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)O	[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](CO)C(=O)NCC(=O)O	mol35235	NCC(=O)NC(CO)C(=O)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](CO)C(=O)NCC(=O)O	NCC(=O)[N-][C@H](CO)C(=O)NCC(=O)O,NCC(=O)N[C@H](CO)C(=O)[N-]CC(=O)O,NCC(=O)N[C@H](C[O-])C(=O)NCC(=O)O,NCC(=O)N[C@H](CO)C(=O)NCC(=O)[O-]	mol35235	NCC(=O)NC(CO)C(=O)NCC(=O)O
2.96000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)O,NCC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],NCC(=O)[N-][C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-],NCC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)O	mol35237	NCC(=O)NC(COP(=O)(O)Oc1ccccc1)C(=O)O
2.90000009536743	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](COP(=O)(O)O)C(=O)[O-],NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])O)C(=O)O	NCC(=O)[N-][C@@H](COP(=O)(O)O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)O,NCC(=O)N[C@@H](COP(=O)([O-])O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])O)C(=O)[O-],NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)[O-]	mol35238	NCC(=O)NC(COP(=O)(O)O)C(=O)O
3.17000007629395	QSARToolbox	1	0	NCC(=O)NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)O,NCC(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(O)=[OH+]	[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O	mol35239	NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
2.91000008583069	QSARToolbox	1	0	NCC(=[OH+])NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(O)=[OH+]	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O	mol35240	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O
6.76000022888184	QSARToolbox	2	1	[NH3+]CC(=O)NCCc1c[nH]c[nH+]1	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
8.34000015258789	QSARToolbox	-1	-2	[NH3+]CC(=O)NCP(=O)([O-])[O-],NCC(=O)NCP(=O)([O-])O,NCC(=O)N[CH-]P(=O)(O)O,NCC(=O)[N-]CP(=O)(O)O	NCC(=O)N[CH-]P(=O)([O-])O,NCC(=O)[N-]CP(=O)([O-])O,NCC(=O)[N-][CH-]P(=O)(O)O,NCC(=O)NCP(=O)([O-])[O-]	mol35241	NCC(=O)NCP(=O)(O)O
6.19000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCP(=O)([O-])O,NCC(=O)NCP(=O)(O)O	[NH3+]CC(=O)NCP(=O)([O-])[O-],NCC(=O)NCP(=O)([O-])O,NCC(=O)N[CH-]P(=O)(O)O,NCC(=O)[N-]CP(=O)(O)O	mol35241	NCC(=O)NCP(=O)(O)O
1.62000000476837	QSARToolbox	3	2	NCC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1	NCC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,NCC(=[OH+])Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=O)c1ccccn1,NCC(=O)Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1	mol35242	NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccn1
8.52000045776367	QSARToolbox	1	0	NCC(=[OH+])Nc1ccc(Cl)cc1,[NH3+]CC(=O)Nc1ccc(Cl)cc1	NCC(=O)Nc1ccc(Cl)cc1	mol35243	NCC(=O)Nc1ccc(Cl)cc1
6.28999996185303	QSARToolbox	1	0	NCC(=[OH+])Nc1ccc(Cl)cc1,[NH3+]CC(=O)Nc1ccc(Cl)cc1	NCC(=O)Nc1ccc(Cl)cc1	mol35243	NCC(=O)Nc1ccc(Cl)cc1
7.42000007629395	QSARToolbox	1	0	[NH3+]C[C@@H](Cl)CBr	NC[C@@H](Cl)CBr	mol35244	NCC(Cl)CBr
5.84999990463257	QSARToolbox	1	0	[NH3+]CC(F)(F)C(F)F	NCC(F)(F)C(F)F	mol35245	NCC(F)(F)C(F)F
7.09999990463257	QSARToolbox	1	0	[NH3+]C[C@@H](F)C(F)(F)F	NC[C@@H](F)C(F)(F)F	mol31880	NCC(F)C(F)(F)F
9.60000038146973	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.33000004291534	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.23000001907349	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
4.69000005722046	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.5	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.80000019073486	QSARToolbox	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
5.71999979019165	QSARToolbox	-1	-2	NCC([O-])(P(=O)(O)O)P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)(O)O	[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])O,NCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)([O-])O	mol35246	NCC(O)(P(=O)(O)O)P(=O)(O)O
9.35999965667725	QSARToolbox	-2	-3	[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])O,NCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)([O-])O	NCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCC([O-])(P(=O)([O-])O)P(=O)([O-])O	mol35246	NCC(O)(P(=O)(O)O)P(=O)(O)O
12.289999961853	QSARToolbox	0	-1	NC[C@@H](O)C(F)(F)F	NC[C@@H]([O-])C(F)(F)F	mol9109	NCC(O)C(F)(F)F
8.35000038146973	QSARToolbox	1	0	NC[C@H]([OH2+])CBr,[NH3+]C[C@H](O)CBr	NC[C@H](O)CBr	mol35247	NCC(O)CBr
9.03999996185303	QSARToolbox	1	0	[NH3+]C[C@@H](O)c1ccc(Cl)cc1	NC[C@@H](O)c1ccc(Cl)cc1	mol14255	NCC(O)c1ccc(Cl)cc1
8.52000045776367	QSARToolbox	0	-1	[NH3+]C[C@@H](OS(=O)(=O)[O-])c1ccccc1,NC[C@@H](OS(=O)(=O)O)c1ccccc1	NC[C@@H](OS(=O)(=O)[O-])c1ccccc1	mol35248	NCC(OS(=O)(=O)O)c1ccccc1
9.22999954223633	QSARToolbox	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
9.27000045776367	QSARToolbox	0	-1	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	NCCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
9.85999965667725	QSARToolbox	0	-1	[NH3+]CCC(=O)NCCC(=O)[O-],NCCC(=O)NCCC(=O)O	NCCC(=O)[N-]CCC(=O)O,NCCC(=O)NCCC(=O)[O-]	mol35249	NCCC(=O)NCCC(=O)O
6.84000015258789	QSARToolbox	2	1	[NH3+]CCC(=O)NCCc1c[nH]c[nH+]1	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
9.17000007629395	QSARToolbox	1	0	[NH3+]CCC(=O)Oc1ccc([N+](=O)[O-])cc1	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14303	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1
5.69999980926514	QSARToolbox	1	0	[NH3+]CCC(=O)c1ccccc1	NCCC(=O)c1ccccc1	mol14248	NCCC(=O)c1ccccc1
8.80000019073486	QSARToolbox	1	0	[NH3+]CCC(F)(Cl)Cl	NCCC(F)(Cl)Cl	mol35250	NCCC(F)(Cl)Cl
7.5	QSARToolbox	1	0	[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol35251	NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.75	QSARToolbox	2	1	[NH2+]=C(CC[NH3+])NO	N=C(CC[NH3+])NO,NCCC(=[NH2+])NO,[NH2+]=C(CC[NH3+])N[O-]	mol5833	N=C(CCN)NO
10.210000038147	QSARToolbox	1	0	C#CCCC[NH3+]	C#CCCCN	mol15878	C#CCCCN
4.11999988555908	QSARToolbox	1	0	[NH3+]CCCC#CC#CCCC(=O)O	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	mol13700	NCCCC#CC#CCCC(=O)O
9.27000045776367	QSARToolbox	0	-1	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	NCCCC#CC#CCCC(=O)[O-]	mol13700	NCCCC#CC#CCCC(=O)O
10.5299997329712	QSARToolbox	0	-1	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	NCCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
10.6400003433228	QSARToolbox	1	0	C#CCCCCC[NH3+]	C#CCCCCCN	mol12474	C#CCCCCCN
4.17000007629395	QSARToolbox	1	0	[NH3+]CCCCCC#CC#CCCC(=O)O	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	mol14285	NCCCCCC#CC#CCCC(=O)O
10.6999998092651	QSARToolbox	0	-1	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	NCCCCCC#CC#CCCC(=O)[O-]	mol14285	NCCCCCC#CC#CCCC(=O)O
10.7399997711182	QSARToolbox	1	0	C#CCCCCCC[NH3+]	C#CCCCCCCN	mol13498	C#CCCCCCCN
4.21000003814697	QSARToolbox	1	0	[NH3+]CCCCCCC#CC#CCCC(=O)O	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
10.7399997711182	QSARToolbox	0	-1	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	NCCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
10.0799999237061	QSARToolbox	1	0	[NH3+]CCCCCCNc1ccc([N+](=O)[O-])cc1,NCCCCCC[NH2+]c1ccc([N+](=O)[O-])cc1	NCCCCCCNc1ccc([N+](=O)[O-])cc1	mol35252	NCCCCCCNc1ccc([N+](=O)[O-])cc1
5.69999980926514	QSARToolbox	2	1	[NH3+]CCCCCc1cccc[nH+]1	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
5.6100001335144	QSARToolbox	2	1	[NH3+]CCCCCc1ccc[nH+]c1	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	mol12571	NCCCCCc1cccnc1
5.98999977111816	QSARToolbox	2	1	[NH3+]CCCCCc1cc[nH+]cc1	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	mol12570	NCCCCCc1ccncc1
10.1899995803833	QSARToolbox	1	0	[NH3+]CCCCNc1ccc([N+](=O)[O-])cc1,NCCCC[NH2+]c1ccc([N+](=O)[O-])cc1	NCCCCNc1ccc([N+](=O)[O-])cc1	mol35253	NCCCCNc1ccc([N+](=O)[O-])cc1
9.9399995803833	QSARToolbox	1	0	[NH3+]CCCCOc1c2ccccc2cc2ccccc12	NCCCCOc1c2ccccc2cc2ccccc12	mol14694	NCCCCOc1c2ccccc2cc2ccccc12
5.55999994277954	QSARToolbox	2	1	[NH3+]CCCCc1cccc[nH+]1	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.80999994277954	QSARToolbox	2	1	[NH3+]CCCCc1cc[nH+]cc1	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	mol14141	NCCCCc1ccncc1
5.34999990463257	QSARToolbox	4	3	[NH3+]CCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1	[NH3+]CCCN1CCOCC[NH+](CCC[NH3+])CCSCC1,NCCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1	mol35254	NCCCN1CCOCCN(CCCN)CCSCC1
3.19000005722046	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCOCCOCCSCC1	[NH3+]CCCN1CCSCCOCCOCCSCC1,NCCC[NH+]1CCSCCOCCOCCSCC1	mol35255	NCCCN1CCSCCOCCOCCSCC1
6.92999982833862	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCOCCSCC1	NCCC[NH+]1CCSCCOCCSCC1,[NH3+]CCCN1CCSCCOCCSCC1	mol35256	NCCCN1CCSCCOCCSCC1
5.80000019073486	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCSCCSCC1	NCCC[NH+]1CCSCCSCCSCC1,[NH3+]CCCN1CCSCCSCCSCC1	mol35257	NCCCN1CCSCCSCCSCC1
10.0500001907349	QSARToolbox	1	0	NCCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCCNc1ccc([N+](=O)[O-])cc1	NCCCNc1ccc([N+](=O)[O-])cc1	mol35258	NCCCNc1ccc([N+](=O)[O-])cc1
1.60000002384186	QSARToolbox	1	0	[NH3+]CCCO[P@](=O)(O)NCCCl	[NH3+]CCCO[P@](=O)([O-])NCCCl,NCCCO[P@](=O)(O)NCCCl	mol21407	NCCCOP(=O)(O)NCCCl
5.11999988555908	QSARToolbox	0	-1	NCCCSP(=O)(O)O	""	mol35259	NCCCSP(=O)(O)O
6.26999998092651	QSARToolbox	1	0	[NH3+]CCC[SeH]	[NH3+]CCC[Se-],NCCC[SeH]	mol15923	NCCC[SeH]
8.86999988555908	QSARToolbox	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
8.73999977111816	QSARToolbox	2	1	[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol15212	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
8.97000026702881	QSARToolbox	2	1	[NH3+]CCC[n+]1ccc2ccccc2c1	NCCC[n+]1ccc2ccccc2c1	mol13377	NCCC[n+]1ccc2ccccc2c1
5.36999988555908	QSARToolbox	1	0	NCCCc1cc(O)[nH+]o1,NCCCc1cc([OH2+])no1,[NH3+]CCCc1cc(O)no1	NCCCc1cc(O)no1,[NH3+]CCCc1cc([O-])no1	mol35260	NCCCc1cc(O)no1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	mol12962	NCCCc1ccccn1
5.19000005722046	QSARToolbox	2	1	[NH3+]CCCc1ccc[nH+]c1	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	mol12961	NCCCc1cccnc1
5.51000022888184	QSARToolbox	2	1	[NH3+]CCCc1cc[nH+]cc1	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1
5.57999992370606	QSARToolbox	0	-1	[NH3+]CCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)O,[NH3+]CC[NH+](CC(=O)[O-])CC(=O)[O-],NCCN(CC(=O)O)CC(=O)O	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
11.0500001907349	QSARToolbox	-1	-2	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	NCCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
10.2399997711182	QSARToolbox	2	1	NCC[NH+](CCN)CCC[NH+](CCN)CCN,NCCN(CCN)CCCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCC[NH+](CCN)CCN,NCCN(CCN)CCC[NH+](CCN)CC[NH3+],NCCN(CC[NH3+])CCCN(CCN)CC[NH3+]	NCCN(CCN)CCCN(CCN)CC[NH3+],NCCN(CCN)CCC[NH+](CCN)CCN	mol35261	NCCN(CCN)CCCN(CCN)CCN
8.60000038146973	QSARToolbox	1	0	NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)CCc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)CCc2ccc1cc2	NCCN1CCCCCCN(CCN)c2ccc(cc2)CCc2ccc1cc2	mol35262	NCCN1CCCCCCN(CCN)c2ccc(cc2)CCc2ccc1cc2
8.64999961853027	QSARToolbox	3	2	NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2	NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2	mol35263	NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2
10.2200002670288	QSARToolbox	1	0	NCCN1CCOCCOCCN(CC[NH3+])CCN(CCN)CC1,NCCN1CCOCCOCCN(CCN)CCN(CC[NH3+])CC1,NCCN1CCOCCOCCN(CCN)CC[NH+](CCN)CC1,NCCN1CCOCCOCC[NH+](CCN)CCN(CCN)CC1	NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1	mol35264	NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1
9.13000011444092	QSARToolbox	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
6.78000020980835	QSARToolbox	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
9.67000007629395	QSARToolbox	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
10.4899997711182	QSARToolbox	1	0	NCCNCCNCCNCCNCC[NH2+]Cc1cccc2ccccc12,NCCNCC[NH2+]CCNCCNCCNCc1cccc2ccccc12,NCCNCCNCC[NH2+]CCNCCNCc1cccc2ccccc12,NCC[NH2+]CCNCCNCCNCCNCc1cccc2ccccc12,[NH3+]CCNCCNCCNCCNCCNCc1cccc2ccccc12,NCCNCCNCCNCC[NH2+]CCNCc1cccc2ccccc12	NCCNCCNCCNCCNCCNCc1cccc2ccccc12	mol35265	NCCNCCNCCNCCNCCNCc1cccc2ccccc12
9.64999961853027	QSARToolbox	1	0	NCCNCC[NH2+]CCNCCNCc1cccc2ccccc12,NCCNCCNCCNCC[NH2+]Cc1cccc2ccccc12,NCC[NH2+]CCNCCNCCNCc1cccc2ccccc12,NCCNCCNCC[NH2+]CCNCc1cccc2ccccc12,[NH3+]CCNCCNCCNCCNCc1cccc2ccccc12	NCCNCCNCCNCCNCc1cccc2ccccc12	mol35266	NCCNCCNCCNCCNCc1cccc2ccccc12
10.1800003051758	QSARToolbox	1	0	NCCNCCNCC[NH2+]Cc1c2ccccc2cc2ccccc12,NCCNCC[NH2+]CCNCc1c2ccccc2cc2ccccc12,[NH3+]CCNCCNCCNCc1c2ccccc2cc2ccccc12,NCC[NH2+]CCNCCNCc1c2ccccc2cc2ccccc12	NCCNCCNCCNCc1c2ccccc2cc2ccccc12	mol35267	NCCNCCNCCNCc1c2ccccc2cc2ccccc12
6.59000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.4399995803833	QSARToolbox	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.02000045776367	QSARToolbox	1	0	NCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCNc1ccc([N+](=O)[O-])cc1	NCCNc1ccc([N+](=O)[O-])cc1	mol35268	NCCNc1ccc([N+](=O)[O-])cc1
9.44999980926514	QSARToolbox	1	0	NCCNc1ccc(-c2ccccc2)n[nH+]1,NCC[NH2+]c1ccc(-c2ccccc2)nn1,NCCNc1ccc(-c2ccccc2)[nH+]n1,[NH3+]CCNc1ccc(-c2ccccc2)nn1	NCCNc1ccc(-c2ccccc2)nn1	mol35269	NCCNc1ccc(-c2ccccc2)nn1
2.86999988555908	QSARToolbox	2	1	NCC[NH2+]c1n[nH+]c(-c2ccccc2)cc1C(N)=O,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH3+],NCCNc1[nH+]nc(-c2ccccc2)cc1C(N)=[OH+],NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH3+],NCC[NH2+]c1[nH+]nc(-c2ccccc2)cc1C(N)=O,NCCNc1n[nH+]c(-c2ccccc2)cc1C(N)=[OH+],NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH3+],NC(=[OH+])c1cc(-c2ccccc2)nnc1NCC[NH3+],NCCNc1[nH+][nH+]c(-c2ccccc2)cc1C(N)=O,NCC[NH2+]c1nnc(-c2ccccc2)cc1C(N)=[OH+]	NCCNc1[nH+]nc(-c2ccccc2)cc1C(N)=O,NCC[NH2+]c1nnc(-c2ccccc2)cc1C(N)=O,NCCNc1n[nH+]c(-c2ccccc2)cc1C(N)=O,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH3+],NCCNc1nnc(-c2ccccc2)cc1C(N)=[OH+]	mol35270	NCCNc1nnc(-c2ccccc2)cc1C(N)=O
8.22000026702881	QSARToolbox	1	0	NCCOP(=[OH+])(Oc1ccccc1)Oc1ccccc1,[NH3+]CCOP(=O)(Oc1ccccc1)Oc1ccccc1	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1	mol31899	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1
9.5	QSARToolbox	-1	-2	NCCOc1ccc(P(=O)([O-])O)cc1,[NH3+]CCOc1ccc(P(=O)([O-])[O-])cc1	NCCOc1ccc(P(=O)([O-])[O-])cc1	mol28985	NCCOc1ccc(P(=O)(O)O)cc1
7.26000022888184	QSARToolbox	2	1	NC(=[NH2+])SCC[NH3+]	N=C(N)SCC[NH3+],NCCSC(N)=[NH2+]	mol28010	N=C(N)SCCN
7.48000001907349	QSARToolbox	-1	-2	[NH3+]CC[C@@H](C(=O)[O-])P(=O)([O-])O,[NH3+]CC[C@@H](C(=O)O)P(=O)([O-])[O-],NCC[C-](C(=O)O)P(=O)(O)O,NCC[C@@H](C(=O)[O-])P(=O)(O)O,NCC[C@@H](C(=O)O)P(=O)([O-])O	NCC[C@@H](C(=O)[O-])P(=O)([O-])O,[NH3+]CC[C@@H](C(=O)[O-])P(=O)([O-])[O-],NCC[C-](C(=O)O)P(=O)([O-])O,NCC[C-](C(=O)[O-])P(=O)(O)O,NCC[C@@H](C(=O)O)P(=O)([O-])[O-]	mol35271	NCC[C@@H](C(=O)O)P(=O)(O)O
5.01000022888184	QSARToolbox	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
5.0	QSARToolbox	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
6.71000003814697	QSARToolbox	2	1	[NH3+]CC[n+]1cc(Br)c2ccccc2c1	NCC[n+]1cc(Br)c2ccccc2c1	mol13381	NCC[n+]1cc(Br)c2ccccc2c1
6.65000009536743	QSARToolbox	2	1	[NH3+]CC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol14596	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
6.84999990463257	QSARToolbox	2	1	[NH3+]CC[n+]1ccc2ccccc2c1	NCC[n+]1ccc2ccccc2c1	mol13752	NCC[n+]1ccc2ccccc2c1
3.82999992370605	QSARToolbox	1	0	[NH3+]CC/C=C/C(=O)O	[NH3+]CC/C=C/C(=O)[O-],NCC/C=C/C(=O)O	mol12495	NCC/C=C/C(=O)O
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
8.60000038146973	QSARToolbox	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
4.6399998664856	QSARToolbox	2	1	[NH3+]CCc1ccc[nH+]c1	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1
9.57999992370606	QSARToolbox	0	-1	NCCc1nnn[nH]1	NCCc1nnn[n-]1	mol12428	NCCc1nnn[nH]1
3.99000000953674	QSARToolbox	1	0	[NH3+]CCc1nnn[nH]1,NCCc1nn[nH+][nH]1,NCCc1[nH]nn[nH+]1,NCCc1n[nH+]n[nH]1	NCCc1nnn[nH]1	mol12428	NCCc1nnn[nH]1
8.51000022888184	QSARToolbox	1	0	NCP(O)(=[OH+])CN,NCP(=O)(O)C[NH3+],[NH3+]CP(=O)([O-])C[NH3+]	NCP(=O)(O)CN,NCP(=O)([O-])C[NH3+]	mol35272	NCP(=O)(O)CN
9.10000038146973	QSARToolbox	1	0	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[OH2+],[NH3+]C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,NC[C@@H]1O[C@H](CO)[C@H]([OH2+])[C@H](O)[C@H]1O,NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]([OH2+])[C@H]1O,NC[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H](O)[C@H]1O	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol35274	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
8.69999980926514	QSARToolbox	1	0	[NH3+]C[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol35275	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1c(F)c(F)c(F)c(F)c1F	NCc1c(F)c(F)c(F)c(F)c1F	mol1170	NCc1c(F)c(F)c(F)c(F)c1F
7.67000007629395	QSARToolbox	1	0	[NH3+]Cc1c(F)c(F)c(F)c(F)c1F	NCc1c(F)c(F)c(F)c(F)c1F	mol1170	NCc1c(F)c(F)c(F)c(F)c1F
8.1899995803833	QSARToolbox	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1cc(O)c(F)cc1F	NCc1cc(O)c(F)cc1F,[NH3+]Cc1cc([O-])c(F)cc1F	mol35277	NCc1cc(O)c(F)cc1F
7.73000001907349	QSARToolbox	1	0	[NH3+]Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol24301	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
8.30000019073486	QSARToolbox	1	0	[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O,[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1[O-]	mol32160	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O
8.34000015258789	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
8.0	QSARToolbox	1	0	[NH3+]Cc1ccc(F)c(O)c1	[NH3+]Cc1ccc(F)c([O-])c1,NCc1ccc(F)c(O)c1	mol13082	NCc1ccc(F)c(O)c1
8.60000038146973	QSARToolbox	1	0	[NH3+]Cc1ccc(O)c(O)c1	[NH3+]Cc1ccc(O)c([O-])c1,NCc1ccc(O)c(O)c1,[NH3+]Cc1ccc([O-])c(O)c1	mol10211	NCc1ccc(O)c(O)c1
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24300	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
8.59000015258789	QSARToolbox	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
2.61999988555908	QSARToolbox	1	0	NCc1n[nH+]n[nH]1,NCc1[nH]nn[nH+]1,[NH3+]Cc1nnn[nH]1,NCc1nn[nH+][nH]1	NCc1nnn[nH]1	mol16042	NCc1nnn[nH]1
2.40000009536743	QSARToolbox	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
7.32000017166138	QSARToolbox	-1	-2	[NH3+]N(CC(=O)[O-])CC(=O)[O-],NN(CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)[O-]	NN(CC(=O)[O-])CC(=O)[O-]	mol29399	NN(CC(=O)O)CC(=O)O
8.02000045776367	QSARToolbox	0	-1	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	mol13330	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F
7.92000007629395	QSARToolbox	0	-1	NNC(=O)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)F	mol14061	NNC(=O)C(F)(F)C(F)(F)F
8.26000022888184	QSARToolbox	0	-1	NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	mol15576	NNC(=O)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
7.05999994277954	QSARToolbox	1	0	NNC(=O)[C@@H]([NH3+])Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[NH3+]	NNC(=O)[C@@H](N)Cc1ccccc1	mol5442	NNC(=O)C(N)Cc1ccccc1
9.14000034332275	QSARToolbox	0	-1	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	mol15417	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
2.78999996185303	QSARToolbox	2	1	N#CC(CC(=O)NN)(CC(=[OH+])NN)C(C#N)(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)N[NH3+])CC(=[OH+])NN,[NH+]#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=[OH+])NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)N[NH3+])CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=[OH+])N[NH3+],N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#N)(CC(=O)NN)CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=[OH+])NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#N)(CC(=O)NN)CC(=[OH+])NN	N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)N[NH3+]	mol35278	N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)NN
2.13000011444092	QSARToolbox	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H](NCCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
4.88000011444092	QSARToolbox	1	0	N[NH2+][C@H](c1ccccc1)C(F)(F)F,[NH3+]N[C@H](c1ccccc1)C(F)(F)F	NN[C@H](c1ccccc1)C(F)(F)F	mol24811	NNC(c1ccccc1)C(F)(F)F
5.46000003814697	QSARToolbox	1	0	C#CCN[NH3+],C#CC[NH2+]N	C#CCNN	mol8881	C#CCNN
5.34000015258789	QSARToolbox	1	0	N[NH2+]CC(F)(F)C(F)(F)C(F)(F)C(F)F,[NH3+]NCC(F)(F)C(F)(F)C(F)(F)C(F)F	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F	mol8877	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F
7.19999980926514	QSARToolbox	1	0	[NH3+]NCCCc1ccccc1,N[NH2+]CCCc1ccccc1	NNCCCc1ccccc1	mol14145	NNCCCc1ccccc1
6.80000019073486	QSARToolbox	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
10.289999961853	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl	mol35279	NNP(=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl
10.2600002288818	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl	mol35280	NNP(=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl
10.3500003814697	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(F)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(F)cc1)N(CCCl)CCCl	mol35281	NNP(=O)(Oc1ccc(F)cc1)N(CCCl)CCCl
10.2600002288818	QSARToolbox	0	-1	NN[P@@](=O)(Oc1ccc(I)cc1)N(CCCl)CCCl	N[N-][P@@](=O)(Oc1ccc(I)cc1)N(CCCl)CCCl	mol35282	NNP(=O)(Oc1ccc(I)cc1)N(CCCl)CCCl
10.460000038147	QSARToolbox	0	-1	NN[P@@](=O)(Oc1ccccc1)N(CCCl)CCCl	N[N-][P@@](=O)(Oc1ccccc1)N(CCCl)CCCl	mol35283	NNP(=O)(Oc1ccccc1)N(CCCl)CCCl
2.78999996185303	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(Br)cc1)c1ccc(Br)cc1,[NH3+]NP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1	NNP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1	mol35284	NNP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1
2.75	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[NH3+]NP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	NNP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol35285	NNP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
4.19000005722046	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(N)cc1)c1ccc(N)cc1,NNP(=O)(c1ccc(N)cc1)c1ccc([NH3+])cc1,Nc1ccc(P(=O)(N[NH3+])c2ccc(N)cc2)cc1	NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1	mol35286	NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1
2.74000000953674	QSARToolbox	1	0	[NH3+]NP(=O)(c1cccc(Br)c1)c1cccc(Br)c1,NNP(=[OH+])(c1cccc(Br)c1)c1cccc(Br)c1	NNP(=O)(c1cccc(Br)c1)c1cccc(Br)c1	mol35287	NNP(=O)(c1cccc(Br)c1)c1cccc(Br)c1
3.01999998092651	QSARToolbox	1	0	NNP(=[OH+])(c1ccccc1)c1ccccc1,[NH3+]NP(=O)(c1ccccc1)c1ccccc1	NNP(=O)(c1ccccc1)c1ccccc1	mol35288	NNP(=O)(c1ccccc1)c1ccccc1
4.0	QSARToolbox	1	0	[NH3+]Nc1ncnc2nccnc12,NNc1ncnc2ncc[nH+]c12,N[NH2+]c1ncnc2nccnc12,NNc1[nH+]cnc2nccnc12,NNc1ncnc2[nH+]ccnc12,NNc1nc[nH+]c2nccnc12	NNc1ncnc2nccnc12	mol4810	NNc1ncnc2nccnc12
4.21999979019165	QSARToolbox	1	0	[NH3+]OCc1ccc(Cl)cc1	NOCc1ccc(Cl)cc1	mol13077	NOCc1ccc(Cl)cc1
3.96000003814697	QSARToolbox	1	0	[NH3+]OCc1ccc([N+](=O)[O-])cc1	NOCc1ccc([N+](=O)[O-])cc1	mol12628	NOCc1ccc([N+](=O)[O-])cc1
2.29999995231628	QSARToolbox	1	0	N[P@@](=O)(O)OCCC[NH2+]CCCl	N[P@@](=O)([O-])OCCC[NH2+]CCCl,N[P@@](=O)(O)OCCCNCCCl	mol21411	NP(=O)(O)OCCCNCCCl
6.5	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol35289	NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
7.69999980926514	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)c1ccccc1	[NH-]S(=O)(=O)C(F)(F)c1ccccc1	mol35290	NS(=O)(=O)C(F)(F)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	NS(=O)(=O)[C@@H](F)c1ccccc1	[NH-]S(=O)(=O)[C@@H](F)c1ccccc1,NS(=O)(=O)[C-](F)c1ccccc1	mol35291	NS(=O)(=O)C(F)c1ccccc1
6.63000011444092	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1,NS(=O)(=O)c1ccc(/[NH+]=C/c2ccccc2[O-])cc1,[NH3+]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	mol15472	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
8.22999954223633	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,NS(=O)(=O)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,[NH3+]S(=O)(=O)c1ccc(/N=N/c2ccc([O-])cc2)cc1,NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1	[NH-]S(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1,NS(=O)(=O)c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol35292	NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
8.97999954223633	QSARToolbox	0	-1	NS(=O)(=O)c1cccc(C(F)(F)F)c1	[NH-]S(=O)(=O)c1cccc(C(F)(F)F)c1	mol13278	NS(=O)(=O)c1cccc(C(F)(F)F)c1
3.29999995231628	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1ccsc1C(=O)[O-],NS(=O)(=O)c1ccsc1C(=O)O	NS(=O)(=O)c1ccsc1C(=O)[O-],[NH-]S(=O)(=O)c1ccsc1C(=O)O	mol12644	NS(=O)(=O)c1ccsc1C(=O)O
8.44369983673096	QSARToolbox	1	0	NC(=[NH2+])Sc1ccc([N+](=O)[O-])cc1	N=C(N)Sc1ccc([N+](=O)[O-])cc1	mol35293	N=C(N)Sc1ccc([N+](=O)[O-])cc1
9.30103015899658	QSARToolbox	1	0	NC(=[NH2+])Sc1ccccc1	N=C(N)Sc1ccccc1	mol35294	N=C(N)Sc1ccccc1
5.55999994277954	QSARToolbox	-1	-2	N[C@@H](CCP(O)(O)=S)C(=O)[O-]	""	mol35295	N[C@@H](CCP(O)(O)=S)C(=O)O
8.56999969482422	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35297	N[C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
9.63000011444092	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol955	N[C@@H]1CCCC[C@H]1O
13.6899995803833	QSARToolbox	-4	-5	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1N	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N	mol35298	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
8.75	QSARToolbox	0	-1	C/C(=N/O)C(=O)CBr	C/C(=N/O)C(=O)[CH-]Br,C/C(=N/[O-])C(=O)CBr	mol35299	C/C(=N/O)C(=O)CBr
8.80000019073486	QSARToolbox	0	-1	C/C(=N/O)C(=O)CCl	C/C(=N/O)C(=O)[CH-]Cl,C/C(=N/[O-])C(=O)CCl	mol35300	C/C(=N/O)C(=O)CCl
8.69999980926514	QSARToolbox	0	-1	C/C(=N/O)C(=O)CI	C/C(=N/[O-])C(=O)CI,C/C(=N/O)C(=O)[CH-]I	mol35301	C/C(=N/O)C(=O)CI
9.25	QSARToolbox	0	-1	C/C(=N\O)C(=O)c1ccccc1	C/C(=N\[O-])C(=O)c1ccccc1	mol31558	C/C(=N\O)C(=O)c1ccccc1
5.57999992370606	QSARToolbox	2	1	C/C(=[NH+]\O)C(C)(C)NCCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=N/O,C/C(=N\O)C(C)(C)[NH2+]CCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)NCC[NH2+]C(C)(C)/C(C)=[NH+]/O	C/C(=N\O)C(C)(C)NCC[NH2+]C(C)(C)/C(C)=N/O,C/C(=N\[O-])C(C)(C)NCC[NH2+]C(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)NCCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=N/O	mol35302	C/C(=N\O)C(C)(C)NCCNC(C)(C)/C(C)=N/O
4.55000019073486	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(Br)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(Br)cc1	mol35303	C/C(C(=O)O)=C(\C)c1ccc(Br)cc1
4.55000019073486	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(Cl)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(Cl)cc1	mol35304	C/C(C(=O)O)=C(\C)c1ccc(Cl)cc1
4.53999996185303	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(F)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(F)cc1	mol35305	C/C(C(=O)O)=C(\C)c1ccc(F)cc1
4.67000007629395	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccccc1	C/C(C(=O)[O-])=C(\C)c1ccccc1	mol35306	C/C(C(=O)O)=C(\C)c1ccccc1
2.52999997138977	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)C(=O)O	C/C(C(=O)[O-])=C(/C)C(=O)O	mol35307	C/C(C(=O)O)=C(/C)C(=O)O
4.38000011444092	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(Br)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(Br)cc1	mol35308	C/C(C(=O)O)=C(/C)c1ccc(Br)cc1
4.38000011444092	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(F)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(F)cc1	mol35309	C/C(C(=O)O)=C(/C)c1ccc(F)cc1
4.44000005722046	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccccc1	C/C(C(=O)[O-])=C(/C)c1ccccc1	mol23322	C/C(C(=O)O)=C(/C)c1ccccc1
11.5	QSARToolbox	-1	-2	C/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-],C/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O	C/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)[O-]	mol15413	C/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
4.34999990463257	QSARToolbox	0	-1	C/C(=N/N)C(=O)O,C/C(=N/[NH3+])C(=O)[O-],C/C(=[NH+]/N)C(=O)[O-]	C/C(=N/N)C(=O)[O-],C/C(=N/[NH-])C(=O)O	mol35310	C/C(=N/N)C(=O)O
12.3000001907349	QSARToolbox	0	-1	C/C(CSc1nn[nH+]n1-c1ccccc1)=N\[O-],C/C(CSc1nnnn1-c1ccccc1)=N\O,C/C(CSc1[nH+]nnn1-c1ccccc1)=N\[O-],C/C(CSc1n[nH+]nn1-c1ccccc1)=N\[O-]	C/C(CSc1nnnn1-c1ccccc1)=N\[O-]	mol35311	C/C(CSc1nnnn1-c1ccccc1)=N\O
4.05000019073486	QSARToolbox	0	-1	C/C(O)=C/C(=O)O	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	mol22197	C/C(O)=C/C(=O)O
3.83999991416931	QSARToolbox	-1	-2	C/C(OP(=O)(O)O)=C1\C=CC=CC1=[N+]([O-])[O-],C/C(OP(=O)([O-])[O-])=C1\C=CC=CC1=[N+](O)O,C/C(OP(=O)([O-])O)=C1\C=CC=CC1=[N+]([O-])O	C/C(OP(=O)([O-])O)=C1\C=CC=CC1=[N+]([O-])[O-],C/C(OP(=O)([O-])[O-])=C1\C=CC=CC1=[N+]([O-])O	mol35315	C/C(OP(=O)(O)O)=C1\C=CC=CC1=[N+]([O-])O
3.75999999046326	QSARToolbox	-1	-2	C/C(OS(=O)(=O)[O-])=C1\C=CC=CC1=[N+]([O-])O,C/C(OS(=O)(=O)O)=C1\C=CC=CC1=[N+]([O-])[O-]	C/C(OS(=O)(=O)[O-])=C1\C=CC=CC1=[N+]([O-])[O-]	mol35316	C/C(OS(=O)(=O)O)=C1\C=CC=CC1=[N+]([O-])O
5.65000009536743	QSARToolbox	-1	-2	C/C(=C(\CC(=O)[O-])C(=O)O)c1ccccc1,C/C(=C(\CC(=O)O)C(=O)[O-])c1ccccc1	C/C(=C(\CC(=O)[O-])C(=O)[O-])c1ccccc1	mol35317	C/C(=C(\CC(=O)O)C(=O)O)c1ccccc1
10.4899997711182	QSARToolbox	0	-1	C/C(=N\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1O,C/C(=N\CCC/[NH+]=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=[NH+]\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-],C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1O	C/C(=N\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-],C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1[O-]	mol35318	C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1O
10.7600002288818	QSARToolbox	0	-1	C/C(=N\CC/[NH+]=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1O,C/C(=N\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1O,C/C(=[NH+]\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-]	C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=N\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-]	mol35319	C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1O
3.22000002861023	QSARToolbox	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
4.51000022888184	QSARToolbox	0	-1	C/C=C\C=C/C(=O)O	C/C=C\C=C/C(=O)[O-]	mol12436	C/C=C\C=C/C(=O)O
2.67000007629395	QSARToolbox	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
7.69999980926514	QSARToolbox	1	0	C/C=C/COc1[nH+]oc2c1CNCC2,C/C=C/COc1noc2c1C[NH2+]CC2	C/C=C/COc1noc2c1CNCC2	mol20593	C/C=C/COc1noc2c1CNCC2
4.65999984741211	QSARToolbox	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
5.8899998664856	QSARToolbox	0	-1	Cc1[nH]c2ccccc2c1C(=O)O	Cc1[nH]c2ccccc2c1C(=O)[O-],Cc1[n-]c2ccccc2c1C(=O)O	mol13784	Cc1[nH]c2ccccc2c1C(=O)O
9.69999980926514	QSARToolbox	-1	-2	Cc1[n-]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)OC(=O)c2ccccc21	Cc1[n-]c2ccccc2c1C1(c2c(C)[n-]c3ccccc23)OC(=O)c2ccccc21	mol35321	Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)OC(=O)c2ccccc21
11.8000001907349	QSARToolbox	-1	-2	Cc1[n-]c2ccccc2c1[C@]1(c2c[nH]c3ccccc23)OC(=O)c2ccccc21,Cc1[nH]c2ccccc2c1[C@]1(c2c[n-]c3ccccc23)OC(=O)c2ccccc21	Cc1[n-]c2ccccc2c1[C@]1(c2c[n-]c3ccccc23)OC(=O)c2ccccc21	mol35322	Cc1[nH]c2ccccc2c1C1(c2c[nH]c3ccccc23)OC(=O)c2ccccc21
5.8600001335144	QSARToolbox	3	2	Cc1[nH]cnc1C[NH+](CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]c[nH+]c1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]c[nH+]c1C[NH+](CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C	Cc1[nH]c[nH+]c1CN(CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1C[NH+](CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1C[NH+](CCc1c[nH]c[nH+]1)Cc1nc[nH]c1C	mol35323	Cc1[nH]cnc1CN(CCc1c[nH]cn1)Cc1nc[nH]c1C
4.86999988555908	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
4.59999990463257	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc([O-])c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc([O-])c(Br)c1C	mol35324	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc(O)c(Br)c1C
4.67000007629395	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C	mol35325	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
3.35999989509583	QSARToolbox	0	-1	Cc1c(Br)cccc1C(=O)O	Cc1c(Br)cccc1C(=O)[O-]	mol10537	Cc1c(Br)cccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O,Cc1c(Cl)c([N+](=O)[O-])cc2c1[nH+]nn2[O-]	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2[O-]	mol15702	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O
3.21000003814697	QSARToolbox	0	-1	Cc1c(Cl)cc2[nH+]nn([O-])c2c1[N+](=O)[O-],Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]	Cc1c(Cl)cc2nnn([O-])c2c1[N+](=O)[O-]	mol15704	Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]
4.09000015258789	QSARToolbox	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
3.25999999046326	QSARToolbox	0	-1	Cc1c(I)cccc1C(=O)O	Cc1c(I)cccc1C(=O)[O-]	mol10548	Cc1c(I)cccc1C(=O)O
4.48999977111816	QSARToolbox	1	0	Cc1c([NH3+])ccc2c1-c1c(ccc3ccccc13)C2	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2	mol15515	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2
4.82999992370606	QSARToolbox	1	0	Cc1c([NH3+])ccc2c1-c1ccccc1C2	Cc1c(N)ccc2c1-c1ccccc1C2	mol2186	Cc1c(N)ccc2c1-c1ccccc1C2
3.82999992370605	QSARToolbox	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
5.26000022888184	QSARToolbox	1	0	Cc1c(O)noc1CC[NH3+],Cc1c(O)[nH+]oc1CCN,Cc1c([OH2+])noc1CCN	Cc1c([O-])noc1CC[NH3+],Cc1c(O)noc1CCN	mol35326	Cc1c(O)noc1CCN
2.29999995231628	QSARToolbox	1	0	Cc1c(SS(C)(=O)=O)c2c[nH+]ccn2c1SS(C)(=O)=O	Cc1c(SS(C)(=O)=O)c2cnccn2c1SS(C)(=O)=O	mol35327	Cc1c(SS(C)(=O)=O)c2cnccn2c1SS(C)(=O)=O
3.17000007629395	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(Cl)c2[nH+]nn([O-])c12,Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12	Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12	mol15703	Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12
6.34999990463257	QSARToolbox	0	-1	Cc1c(C(=O)[O-])sc2cc(Cn3cc[nH+]c3)ccc12,Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12	Cc1c(C(=O)[O-])sc2cc(Cn3ccnc3)ccc12	mol15533	Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12
6.59999990463257	QSARToolbox	1	0	Cc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol15073	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
5.40000009536743	QSARToolbox	2	1	Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]c([NH3+])c2cc2c1[nH]c1ccncc12,Cc1c2ccnc([NH3+])c2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccnc(N)c2cc2c1[nH]c1cc[nH+]cc12,Cc1c2ccnc([NH3+])c2cc2c1[nH]c1ccncc12,Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1ccncc12	mol35329	Cc1c2ccnc(N)c2cc2c1[nH]c1ccncc12
5.30000019073486	QSARToolbox	2	1	Cc1c2cc[nH+]cc2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
1.0	QSARToolbox	1	0	Cc1cc(Br)c(O)c2[n+]1[C@H](C(=O)O)CS2	Cc1cc(Br)c([O-])c2[n+]1[C@H](C(=O)O)CS2,Cc1cc(Br)c(O)c2[n+]1[C@H](C(=O)[O-])CS2,Cc1cc(Br)c(O)c2[n+]1[C-](C(=O)O)CS2	mol35330	Cc1cc(Br)c(O)c2[n+]1C(C(=O)O)CS2
8.32999992370606	QSARToolbox	0	-1	Cc1cc(C(c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	""	mol35332	Cc1cc(C(c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
4.80999994277954	QSARToolbox	1	0	Cc1cc(C)c(C)[nH+]n1,Cc1cc(C)c(C)n[nH+]1	Cc1cc(C)c(C)nn1	mol4050	Cc1cc(C)c(C)nn1
8.10000038146973	QSARToolbox	2	1	Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CC[NH+](CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1C[NH+]1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CC[NH+](CCO)CC1,Cc1cc(C)c(CN2CCN(CC[OH2+])CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(C[NH+]2CC[NH+](CCO)CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(CN2CC[NH+](CC[OH2+])CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CC[OH2+])CC2)cc1CN1CCN(CCO)CC1	Cc1cc(C)c(CN2CCN(CC[OH2+])CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CCN(CCO)CC1	mol35334	Cc1cc(C)c(CN2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1
7.40000009536743	QSARToolbox	-2	-3	Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)(O)O	Cc1cc(C)c(CP(=O)([O-])[O-])c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])[O-]	mol35335	Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)(O)O
8.15999984741211	QSARToolbox	-2	-3	Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)(O)O	Cc1cc(C)c(CP(=O)([O-])[O-])c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])[O-]	mol35335	Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)(O)O
7.23999977111816	QSARToolbox	-2	-3	Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)([O-])[O-]	Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])[O-])cc1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)([O-])O	mol35336	Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)(O)O
7.78000020980835	QSARToolbox	-2	-3	Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)([O-])[O-]	Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])[O-])cc1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)([O-])O	mol35336	Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)(O)O
9.34000015258789	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(=O)CC(=O)c2ccco2)c1	Cc1cc(C)c([O-])c(C(=O)CC(=O)c2ccco2)c1,Cc1cc(C)c(O)c(C(=O)[CH-]C(=O)c2ccco2)c1	mol35338	Cc1cc(C)c(O)c(C(=O)CC(=O)c2ccco2)c1
8.85000038146973	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(=O)CC(=O)c2cccs2)c1	Cc1cc(C)c(O)c(C(=O)[CH-]C(=O)c2cccs2)c1,Cc1cc(C)c([O-])c(C(=O)CC(=O)c2cccs2)c1	mol35339	Cc1cc(C)c(O)c(C(=O)CC(=O)c2cccs2)c1
12.5600004196167	QSARToolbox	0	-1	Cc1cc(C)c(/C=C2\NC(=O)N(c3ccccc3)C2=O)c(C)c1	Cc1cc(C)c(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)c(C)c1	mol35340	Cc1cc(C)c(/C=C2\NC(=O)N(c3ccccc3)C2=O)c(C)c1
9.10000038146973	QSARToolbox	0	-1	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
5.32999992370606	QSARToolbox	-2	-3	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)([O-])[O-],Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])O	Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])[O-]	mol35341	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)(O)O
5.92000007629395	QSARToolbox	-2	-3	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)([O-])[O-],Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])O	Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])[O-]	mol35341	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)(O)O
4.07000017166138	QSARToolbox	1	0	Cc1cc(C)c2c(Cl)c3ccccc3[nH+]c2c1	Cc1cc(C)c2c(Cl)c3ccccc3nc2c1	mol35342	Cc1cc(C)c2c(Cl)c3ccccc3nc2c1
9.19999980926514	QSARToolbox	0	-1	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccc([N+](=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccc([N+](=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc([N+](=O)[O-])cc3)sc2[nH+]1,Cc1cc(C)c2c(O)c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1	Cc1cc(C)c2c([O-])c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1	mol35343	Cc1cc(C)c2c(O)c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1
9.06999969482422	QSARToolbox	-1	-2	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)O)cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c(O)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2[nH+]1	Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1	mol35344	Cc1cc(C)c2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)sc2n1
9.63000011444092	QSARToolbox	0	-1	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccccc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccccc3)sc2n1,Cc1cc(C)c2c(O)c(N=Nc3ccccc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccccc3)sc2[nH+]1	Cc1cc(C)c2c([O-])c(N=Nc3ccccc3)sc2n1	mol35345	Cc1cc(C)c2c(O)c(N=Nc3ccccc3)sc2n1
6.5	QSARToolbox	1	0	Cc1cc(C)c2ccc3c(C)cc(C)[nH+]c3c2n1	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1	mol5108	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1
5.96000003814697	QSARToolbox	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
10.6000003814697	QSARToolbox	0	-1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	Cc1cc(C)c2cccc([O-])c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
10.3999996185303	QSARToolbox	1	0	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	Cc1cc(C)c2nc(C)cc(N)c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
1.39999997615814	QSARToolbox	2	1	Cc1cc(C)c2[nH+]c(C)cc([NH3+])c2c1	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
10.8299999237061	QSARToolbox	-1	-2	Cc1cc(C)cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cc(C)cc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cc(C)cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cc(C)cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1	Cc1cc(C)cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol35346	Cc1cc(C)cc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
3.5	QSARToolbox	1	0	Cc1cc(C)n(Cc2cc(C)[nH][nH+]2)n1,Cc1cc(Cn2[nH+]c(C)cc2C)n[nH]1	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1	mol13363	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1
3.39000010490417	QSARToolbox	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
2.19000005722046	QSARToolbox	1	0	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)n2)n1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
1.88999998569489	QSARToolbox	1	0	Cc1cc(C)n(-c2cccc[nH+]2)n1,Cc1cc(C)n(-c2ccccn2)[nH+]1	Cc1cc(C)n(-c2ccccn2)n1	mol13826	Cc1cc(C)n(-c2ccccn2)n1
7.19999980926514	QSARToolbox	0	-1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[C@@H]3SC(=[SH+])N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[C@@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[C@@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)n1	mol35347	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1
1.66999995708466	QSARToolbox	2	1	Cc1cc(C)nc(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc(C)nc([NH+](COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1	Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1	mol35348	Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1
10.9399995803833	QSARToolbox	-1	-2	Cc1cc(CN2CCOCC2)c([O-])c([O-])c1C[NH+]1CCOCC1,Cc1cc(CN2CCOCC2)c(O)c([O-])c1CN1CCOCC1,Cc1cc(CN2CCOCC2)c([O-])c(O)c1CN1CCOCC1,Cc1cc(C[NH+]2CCOCC2)c([O-])c([O-])c1CN1CCOCC1	Cc1cc(CN2CCOCC2)c([O-])c([O-])c1CN1CCOCC1	mol35349	Cc1cc(CN2CCOCC2)c(O)c(O)c1CN1CCOCC1
11.0699996948242	QSARToolbox	-1	-2	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
10.6400003433228	QSARToolbox	-1	-2	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc(C)c1O,Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(C)c1[O-]	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc(C)c1[O-]	mol35350	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(C)c1O
3.75	QSARToolbox	0	-1	Cc1cc(Cl)ccc1C(=O)O	Cc1cc(Cl)ccc1C(=O)[O-]	mol10531	Cc1cc(Cl)ccc1C(=O)O
2.6800000667572	QSARToolbox	0	-1	Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)O	Cc1cc(Cl)ccc1S(=O)(=O)[CH-]C(=O)O,Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)[O-]	mol35351	Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)O
2.8199999332428	QSARToolbox	0	-1	Cc1cc(Cl)ccc1[S@@+](O)CC(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])CC(=O)O,Cc1cc(Cl)ccc1[S@@+](O)[CH-]C(=O)O	Cc1cc(Cl)ccc1[S@@+](O)[CH-]C(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])CC(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])[CH-]C(=O)O	mol35352	Cc1cc(Cl)ccc1[S+]([O-])CC(=O)O
7.44999980926514	QSARToolbox	1	0	Cc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol14493	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2
3.78999996185303	QSARToolbox	0	-1	Cc1cc(I)ccc1C(=O)O	Cc1cc(I)ccc1C(=O)[O-]	mol10550	Cc1cc(I)ccc1C(=O)O
9.68000030517578	QSARToolbox	1	0	Cc1cc([NH3+])c(C)cn1,Cc1cc(N)c(C)c[nH+]1	Cc1cc(N)c(C)cn1	mol13586	Cc1cc(N)c(C)cn1
5.25	QSARToolbox	0	-1	Cc1cc(N)c(SS(=O)(=O)[O-])cc1[NH3+],Cc1cc([NH3+])c(SS(=O)(=O)[O-])cc1N,Cc1cc(N)c(SS(=O)(=O)O)cc1N	Cc1cc(N)c(SS(=O)(=O)[O-])cc1N	mol35353	Cc1cc(N)c(SS(=O)(=O)O)cc1N
3.84999990463257	QSARToolbox	0	-1	Cc1cc(N)ccc1[As](=O)(O)O,Cc1cc([NH3+])ccc1[As](=O)([O-])O	Cc1cc(N)ccc1[As](=O)([O-])O,Cc1cc([NH3+])ccc1[As](=O)([O-])[O-]	mol35355	Cc1cc(N)ccc1[As](=O)(O)O
9.4399995803833	QSARToolbox	1	0	Cc1cc([NH3+])ccn1,Cc1cc(N)cc[nH+]1	Cc1cc(N)ccn1	mol12377	Cc1cc(N)ccn1
7.59999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.69999980926514	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.63000011444092	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
6.59999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc([NH2+]c2ccc(Cl)cc2)n1,Cc1cc(N)[nH+]c(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc(Nc2ccc(Cl)cc2)[nH+]1	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1	mol2145	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1
6.01999998092651	QSARToolbox	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.69999980926514	QSARToolbox	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
7.1399998664856	QSARToolbox	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
7.09999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
9.60000038146973	QSARToolbox	0	-1	Cc1cc([NH+]=Nc2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2[nH+]cccc12,Cc1cc(N=Nc2[nH+]c3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=[NH+]c2nc3ccccc3s2)c([O-])c2ncccc12	Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2ncccc12	mol32356	Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12
7.5	QSARToolbox	0	-1	Cc1cc(N=Nc2[nH+]c3ccccc3s2)c2cccnc2c1[O-],Cc1cc(N=[NH+]c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1O,Cc1cc(N=Nc2nc3ccccc3s2)c2ccc[nH+]c2c1[O-],Cc1cc([NH+]=Nc2nc3ccccc3s2)c2cccnc2c1[O-]	Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1[O-]	mol32355	Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1O
2.79999995231628	QSARToolbox	2	1	Cc1cc([NH2+]N)[nH+]c2ccccc12,Cc1cc(N[NH3+])[nH+]c2ccccc12,Cc1cc([NH2+][NH3+])nc2ccccc12	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
9.14000034332275	QSARToolbox	-1	-2	Cc1cc([N-]S(=O)(=O)c2ccc(N=N[C@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1	mol35356	Cc1cc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1
10.0	QSARToolbox	0	-1	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O,Cc1cc([NH2+]c2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1O	Cc1cc(Nc2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1[O-],Cc1cc(Nc2ccc([O-])cc2)cc(C)c1O	mol15190	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O
9.03999996185303	QSARToolbox	-3	-4	Cc1cc([O-])c(-c2c([O-])cc(C)cc2O)c([O-])c1	Cc1cc([O-])c(-c2c([O-])cc(C)cc2[O-])c([O-])c1	mol35357	Cc1cc(O)c(-c2c(O)cc(C)cc2O)c(O)c1
8.19999980926514	QSARToolbox	0	-1	CC(=NO)c1cc(C)c(C)cc1O,CC(=[NH+]O)c1cc(C)c(C)cc1[O-]	CC(=NO)c1cc(C)c(C)cc1[O-],CC(=N[O-])c1cc(C)c(C)cc1O	mol13923	CC(=NO)c1cc(C)c(C)cc1O
8.25	QSARToolbox	-1	-2	Cc1cc(O)cc(C)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12,Cc1cc([O-])cc(C)c1/N=[NH+]/c1ccc(S(=O)(=O)[O-])c2ccccc12,Cc1cc([O-])cc(C)c1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12,Cc1cc([O-])cc(C)c1/[NH+]=N/c1ccc(S(=O)(=O)[O-])c2ccccc12	Cc1cc([O-])cc(C)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12	mol35358	Cc1cc(O)cc(C)c1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12
10.1999998092651	QSARToolbox	-2	-3	Cc1cc([O-])cc(O)c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc(O)cc1[O-]	Cc1cc([O-])cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1[O-]	mol11939	Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O
4.36999988555908	QSARToolbox	0	-1	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O	CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C([O-])C1=O	mol11935	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O
10.6999998092651	QSARToolbox	0	-1	Cc1cc(O)ccc1-c1ccc(O)cc1C	Cc1cc([O-])ccc1-c1ccc(O)cc1C	mol35359	Cc1cc(O)ccc1-c1ccc(O)cc1C
10.3000001907349	QSARToolbox	0	-1	Cc1cc([O-])ccc1/N=[NH+]/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc([O-])ccc1/[NH+]=N/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	Cc1cc([O-])ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	mol15635	Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2
7.13000011444092	QSARToolbox	0	-1	Cc1cc([O-])n2[nH+]c(N)c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=[NH+]c3ccc(Cl)cc3)c2n1,Cc1cc(O)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccc(Cl)cc3)c2[nH+]1,Cc1cc([O-])n2nc([NH3+])c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c([NH+]=Nc3ccc(Cl)cc3)c2n1	Cc1cc(O)n2nc([NH-])c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1	mol35360	Cc1cc(O)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1
7.55999994277954	QSARToolbox	1	0	CCCCCCCC[NH+]1CCc2ccccc2C1	CCCCCCCCN1CCc2ccccc2C1	mol24659	CCCCCCCCN1CCc2ccccc2C1
9.47000026702881	QSARToolbox	1	0	CCCCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCCCN1[C@H](C)CCC[C@@H]1C	mol24647	CCCCCCCCN1[C@H](C)CCC[C@@H]1C
9.10000038146973	QSARToolbox	0	-1	CCCCCCCCN=C(N)S[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCCCCCN=C([NH-])S[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol35361	CCCCCCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
8.55000019073486	QSARToolbox	1	0	CCCCCCCC[NH2+]Cc1ccccc1O	CCCCCCCC[NH2+]Cc1ccccc1[O-],CCCCCCCCNCc1ccccc1O	mol35362	CCCCCCCCNCc1ccccc1O
3.0	QSARToolbox	1	0	CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCCCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+],CCCCCCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCCCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O	CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCCCCCCCOC(=O)C[C@@H](NCCO)C(=O)O	mol35363	CCCCCCCCOC(=O)CC(NCCO)C(=O)O
4.55000019073486	QSARToolbox	0	-1	CCCCCCCCOC(=O)/C=C\C(=O)O	CCCCCCCCOC(=O)/C=C\C(=O)[O-]	mol35364	CCCCCCCCOC(=O)/C=C\C(=O)O
6.57999992370606	QSARToolbox	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1C[CH-][P@](=O)(O)O1,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)([O-])O1	mol35365	CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCP(=O)(O)O1
3.32999992370605	QSARToolbox	1	0	CCCCCCC[NH+](CCCCCCC)c1ccccc1	CCCCCCCN(CCCCCCC)c1ccccc1	mol15418	CCCCCCCN(CCCCCCC)c1ccccc1
9.15999984741211	QSARToolbox	1	0	CCCCCCC[NH+]1CCCCC1	CCCCCCCN1CCCCC1	mol24600	CCCCCCCN1CCCCC1
7.11999988555908	QSARToolbox	1	0	CCCCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCCCN1CCN(c2ccccc2)CC1	mol24666	CCCCCCCN1CCN(c2ccccc2)CC1
6.80000019073486	QSARToolbox	1	0	CCCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCCN1CCN(c2ncccn2)CC1	mol24668	CCCCCCCN1CCN(c2ncccn2)CC1
7.53999996185303	QSARToolbox	1	0	CCCCCCC[NH+]1CCc2ccccc2C1	CCCCCCCN1CCc2ccccc2C1	mol24649	CCCCCCCN1CCc2ccccc2C1
9.5	QSARToolbox	1	0	CCCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCCN1[C@H](C)CCC[C@@H]1C	mol24635	CCCCCCCN1[C@H](C)CCC[C@@H]1C
4.86999988555908	QSARToolbox	1	0	CCCCCCCP(=[OH+])(CCCCCCC)NC1CCCCC1	CCCCCCCP(=O)(CCCCCCC)NC1CCCCC1	mol15680	CCCCCCCP(=O)(CCCCCCC)NC1CCCCC1
4.82999992370606	QSARToolbox	0	-1	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1	mol35367	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1
8.89999961853027	QSARToolbox	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
10.7799997329712	QSARToolbox	-1	-2	CCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	CCCCCCN(CC(=O)[O-])CC(=O)[O-]	mol35368	CCCCCCN(CC(=O)O)CC(=O)O
2.54999995231628	QSARToolbox	0	-1	CCCCCCN(CC(=O)O)CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)O	CCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol35368	CCCCCCN(CC(=O)O)CC(=O)O
8.60000038146973	QSARToolbox	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
8.10000038146973	QSARToolbox	1	0	CCCCCC[NH+](CCCCCC)Cc1ccccc1O	CCCCCC[NH+](CCCCCC)Cc1ccccc1[O-],CCCCCCN(CCCCCC)Cc1ccccc1O	mol35369	CCCCCCN(CCCCCC)Cc1ccccc1O
9.0	QSARToolbox	1	0	CCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCN(CCO)C[C@H](C)O	mol5930	CCCCCCN(CCO)CC(C)O
9.10000038146973	QSARToolbox	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
9.22000026702881	QSARToolbox	1	0	CCCCCC[NH+]1CCCCC1	CCCCCCN1CCCCC1	mol24583	CCCCCCN1CCCCC1
7.13000011444092	QSARToolbox	1	0	CCCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCCN1CCN(c2ccccc2)CC1	mol24660	CCCCCCN1CCN(c2ccccc2)CC1
7.3600001335144	QSARToolbox	1	0	CCCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCCN1CCN(c2ccccc2OC)CC1	mol24671	CCCCCCN1CCN(c2ccccc2OC)CC1
7.92000007629395	QSARToolbox	1	0	CCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCN1CCN(c2ncccn2)CC1	mol24662	CCCCCCN1CCN(c2ncccn2)CC1
7.61999988555908	QSARToolbox	1	0	CCCCCC[NH+]1CCc2ccccc2C1	CCCCCCN1CCc2ccccc2C1	mol24640	CCCCCCN1CCc2ccccc2C1
9.52000045776367	QSARToolbox	1	0	CCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCN1[C@H](C)CCC[C@@H]1C	mol24619	CCCCCCN1[C@H](C)CCC[C@@H]1C
11.8000001907349	QSARToolbox	0	-1	CCCCCCN=C(N)C(=O)O,CCCCCC[NH+]=C(N)C(=O)[O-]	CCCCCCN=C(N)C(=O)[O-],CCCCCCN=C([NH-])C(=O)O	mol35370	CCCCCCN=C(N)C(=O)O
9.0	QSARToolbox	0	-1	CCCCCCN=C(N)S[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCCCN=C([NH-])S[C@H]1C(=O)N(c2ccccc2)N=C1C	mol35371	CCCCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
5.98999977111816	QSARToolbox	0	-1	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O	CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-]	mol35372	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O
6.90999984741211	QSARToolbox	0	-1	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O	CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-]	mol35372	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O
10.6000003814697	QSARToolbox	0	-1	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	CCCCCCNCCC(=O)[O-]	mol12888	CCCCCCNCCC(=O)O
4.82999992370606	QSARToolbox	1	0	CCCCCCNP(=[OH+])(NCCCCCC)NCCCCCC	CCCCCCNP(=O)(NCCCCCC)NCCCCCC	mol35373	CCCCCCNP(=O)(NCCCCCC)NCCCCCC
6.80000019073486	QSARToolbox	1	0	CCCCCCNc1cccc(-c2cccc([NH2+]CCCCCC)n2)n1,CCCCCCNc1cccc(-c2cccc(NCCCCCC)[nH+]2)n1	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1	mol35374	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1
6.40000009536743	QSARToolbox	1	0	CCCCCCNc1cccc(-c2cccc([NH2+]CCCCCC)n2)n1,CCCCCCNc1cccc(-c2cccc(NCCCCCC)[nH+]2)n1	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1	mol35374	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1
2.94000005722046	QSARToolbox	1	0	CCCCCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCCCCOC(=O)C[C@H](NCC[OH2+])C(=O)O,CCCCCCOC(=O)C[C@H](NCCO)C(O)=[OH+]	CCCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCCCCOC(=O)C[C@H](NCCO)C(=O)O	mol35375	CCCCCCOC(=O)CC(NCCO)C(=O)O
1.25	QSARToolbox	0	-1	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)(O)O	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)([O-])O	mol35376	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)(O)O
2.17000007629395	QSARToolbox	0	-1	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)[P@@](=O)(O)OCCCCCC	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)[P@@](=O)([O-])OCCCCCC	mol35377	CCCCCCOP(=O)(O)C(Cl)(Cl)P(=O)(OCCCCCC)OCCCCCC
2.90000009536743	QSARToolbox	-1	-2	CCCCCCO[P@@](=O)([O-])C(Cl)(Cl)[P@](=O)(O)OCCCCCC	CCCCCCO[P@@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])OCCCCCC	mol35378	CCCCCCOP(=O)(O)C(Cl)(Cl)P(=O)(O)OCCCCCC
3.54999995231628	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SC(C)C	CCCCC[CH-][P@](=O)(O)SC(C)C	mol35379	CCCCCCP(=O)(O)SC(C)C
3.46000003814697	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCC	CCCCC[CH-][P@](=O)(O)SCC	mol35380	CCCCCCP(=O)(O)SCC
3.5	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCCC	CCCCC[CH-][P@](=O)(O)SCCC	mol35381	CCCCCCP(=O)(O)SCCC
3.6800000667572	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCCCC	CCCCC[CH-][P@](=O)(O)SCCCC	mol35382	CCCCCCP(=O)(O)SCCCC
4.15999984741211	QSARToolbox	0	-1	CCCCCC[As](=O)(O)O	CCCCCC[As](=O)([O-])O	mol33112	CCCCCC[As](=O)(O)O
9.1899995803833	QSARToolbox	-1	-2	CCCCCC[As](=O)([O-])O	CCCCCC[As](=O)([O-])[O-]	mol33112	CCCCCC[As](=O)(O)O
10.6499996185303	QSARToolbox	-2	-3	CCCCCC/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-],CCCCCC/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCC/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCC/N=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-]	CCCCCC/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]	mol35383	CCCCCC/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
9.10000038146973	QSARToolbox	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
9.19999980926514	QSARToolbox	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
7.32999992370606	QSARToolbox	1	0	CCCCC[NH+](CCCCC)Cc1ccccc1O	CCCCCN(CCCCC)Cc1ccccc1O,CCCCC[NH+](CCCCC)Cc1ccccc1[O-]	mol35384	CCCCCN(CCCCC)Cc1ccccc1O
8.88000011444092	QSARToolbox	1	0	CCCCC[NH+](CCCCC)Cc1ccccc1O	CCCCCN(CCCCC)Cc1ccccc1O,CCCCC[NH+](CCCCC)Cc1ccccc1[O-]	mol35384	CCCCCN(CCCCC)Cc1ccccc1O
8.89999961853027	QSARToolbox	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
9.10000038146973	QSARToolbox	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
7.28000020980835	QSARToolbox	1	0	CCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCN1CCN(c2ccccc2)CC1	mol24650	CCCCCN1CCN(c2ccccc2)CC1
7.57999992370606	QSARToolbox	1	0	CCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCN1CCN(c2ccccc2OC)CC1	mol24667	CCCCCN1CCN(c2ccccc2OC)CC1
8.09000015258789	QSARToolbox	1	0	CCCCCN1CCN(c2nccc[nH+]2)CC1,CCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCN1CC[NH+](c2ncccn2)CC1	CCCCCN1CCN(c2ncccn2)CC1	mol24654	CCCCCN1CCN(c2ncccn2)CC1
7.59999990463257	QSARToolbox	1	0	CCCCC[NH+]1CCc2ccccc2C1	CCCCCN1CCc2ccccc2C1	mol24629	CCCCCN1CCc2ccccc2C1
9.5600004196167	QSARToolbox	1	0	CCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCN1[C@H](C)CCC[C@@H]1C	mol24599	CCCCCN1[C@H](C)CCC[C@@H]1C
6.67000007629395	QSARToolbox	1	0	CCCCCNCP(=[OH+])(OCC)OCC,CCCCC[NH2+]CP(=O)(OCC)OCC	CCCCCNCP(=O)(OCC)OCC	mol35385	CCCCCNCP(=O)(OCC)OCC
2.90000009536743	QSARToolbox	1	0	CCCCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCCCOC(=O)C[C@H](NCCO)C(O)=[OH+],CCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCCCOC(=O)C[C@H](NCC[OH2+])C(=O)O	CCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCCCOC(=O)C[C@H](NCCO)C(=O)O	mol35386	CCCCCOC(=O)CC(NCCO)C(=O)O
5.98000001907349	QSARToolbox	1	0	CCCCCOP(=[OH+])(CN1CCCCC1)OCCCCC,CCCCCOP(=O)(C[NH+]1CCCCC1)OCCCCC	CCCCCOP(=O)(CN1CCCCC1)OCCCCC	mol35387	CCCCCOP(=O)(CN1CCCCC1)OCCCCC
3.23000001907349	QSARToolbox	0	-1	CCCCCP(=O)(O)CCCCC	CCCCCP(=O)([O-])CCCCC	mol13686	CCCCCP(=O)(O)CCCCC
8.5	QSARToolbox	1	0	CCCCCSC(=[NH2+])c1ccccc1	CCCCCSC(=N)c1ccccc1	mol13251	CCCCCSC(=N)c1ccccc1
4.1399998664856	QSARToolbox	0	-1	CCCCC[As](=O)(O)O	CCCCC[As](=O)([O-])O	mol33111	CCCCC[As](=O)(O)O
9.69999980926514	QSARToolbox	-1	-2	CCCCC[As](=O)([O-])O	CCCCC[As](=O)([O-])[O-]	mol33111	CCCCC[As](=O)(O)O
4.78999996185303	QSARToolbox	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)[CH-]C(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H]([O-])CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@@H]1[C-](CCCCCCC(=O)O)C(=O)C[C@H]1O,CCCCC[C@H]([O-])/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	mol32175	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
3.70000004768372	QSARToolbox	1	0	CCCCCc1ccc[nH+]n1,CCCCCc1cccn[nH+]1	CCCCCc1cccnn1	mol4046	CCCCCc1cccnn1
8.27999973297119	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
5.71999979019165	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
10.9899997711182	QSARToolbox	-1	-2	CCCCN(CCCC)C(=O)C(=NO)C(C)=N[O-],CCCCN(CCCC)C(=O)C(=N[O-])C(C)=NO	CCCCN(CCCC)C(=O)C(=N[O-])C(C)=N[O-]	mol35388	CCCCN(CCCC)C(=O)C(=NO)C(C)=NO
1.08000004291534	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccc([N+](=O)[O-])cc1	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1	mol14863	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1
4.88000011444092	QSARToolbox	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
7.76999998092651	QSARToolbox	1	0	CCCCN1CC[NH+](c2cccc3ccoc23)CC1,CCCC[NH+]1CCN(c2cccc3ccoc23)CC1	CCCCN1CCN(c2cccc3ccoc23)CC1	mol35389	CCCCN1CCN(c2cccc3ccoc23)CC1
7.84000015258789	QSARToolbox	1	0	CCCCN1CC[NH+](c2ccccc2)CC1,CCCC[NH+]1CCN(c2ccccc2)CC1	CCCCN1CCN(c2ccccc2)CC1	mol24641	CCCCN1CCN(c2ccccc2)CC1
8.22999954223633	QSARToolbox	1	0	CCCC[NH+]1CCN(c2ccccc2OC)CC1,CCCCN1CC[NH+](c2ccccc2OC)CC1	CCCCN1CCN(c2ccccc2OC)CC1	mol24661	CCCCN1CCN(c2ccccc2OC)CC1
7.78999996185303	QSARToolbox	1	0	CCCC[NH+]1CCN(c2ncccn2)CC1,CCCCN1CC[NH+](c2ncccn2)CC1,CCCCN1CCN(c2nccc[nH+]2)CC1	CCCCN1CCN(c2ncccn2)CC1	mol24644	CCCCN1CCN(c2ncccn2)CC1
5.8600001335144	QSARToolbox	1	0	CCCC[NH+]1CCSCCSCCCSCCSCC1	CCCCN1CCSCCSCCCSCCSCC1	mol35390	CCCCN1CCSCCSCCCSCCSCC1
7.78999996185303	QSARToolbox	1	0	CCCC[NH+]1CCc2ccccc2C1	CCCCN1CCc2ccccc2C1	mol24610	CCCCN1CCc2ccccc2C1
10.8199996948242	QSARToolbox	1	0	CCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCN1[C@H](C)CCC[C@@H]1C	mol24582	CCCCN1[C@H](C)CCC[C@@H]1C
11.8000001907349	QSARToolbox	0	-1	CCCC[NH+]=C(N)C(=O)[O-],CCCCN=C(N)C(=O)O	CCCCN=C(N)C(=O)[O-],CCCCN=C([NH-])C(=O)O	mol35391	CCCCN=C(N)C(=O)O
8.89999961853027	QSARToolbox	0	-1	CCCCN=C(N)S[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCN=C([NH-])S[C@H]1C(=O)N(c2ccccc2)N=C1C	mol35392	CCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
2.67000007629395	QSARToolbox	0	-1	CCCCNC(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]	CCCCNC(=O)NN(C(=O)NCCCC)[C-]([N+](=O)[O-])[N+](=O)[O-],CCCC[N-]C(=O)N(NC(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-],CCCCNC(=O)[N-]N(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-],CCCC[N-]C(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]	mol35393	CCCCNC(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]
5.90999984741211	QSARToolbox	0	-1	CCCCNC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]	CCCCNC(c1ccccc1)(c1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol35394	CCCCNC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
10.8000001907349	QSARToolbox	0	-1	CCCC[NH2+][C@]([O-])(c1ccccc1)C(F)(F)F,CCCCN[C@](O)(c1ccccc1)C(F)(F)F	CCCCN[C@]([O-])(c1ccccc1)C(F)(F)F	mol35395	CCCCNC(O)(c1ccccc1)C(F)(F)F
8.0	QSARToolbox	0	-1	CCCC[NH2+][C@]([O-])(c1ccccc1)C(F)(F)F,CCCCN[C@](O)(c1ccccc1)C(F)(F)F	CCCCN[C@]([O-])(c1ccccc1)C(F)(F)F	mol35395	CCCCNC(O)(c1ccccc1)C(F)(F)F
9.69999980926514	QSARToolbox	1	0	CCCC[NH2+]C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	CCCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	mol35396	CCCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
3.75	QSARToolbox	2	1	CCCC[NH2+]CCC(N)=[NH+]O	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	mol5909	CCCCNCCC(N)=NO
10.6000003814697	QSARToolbox	0	-1	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	CCCCNCCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
9.11999988555908	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CCCC	C=C(C)C(=O)OCCNCCCC	mol13695	C=C(C)C(=O)OCCNCCCC
5.30000019073486	QSARToolbox	1	0	CCCC[NH2+]CP(=O)(OC(C)C)OC(C)C,CCCCNCP(=[OH+])(OC(C)C)OC(C)C	CCCCNCP(=O)(OC(C)C)OC(C)C	mol35397	CCCCNCP(=O)(OC(C)C)OC(C)C
5.71000003814697	QSARToolbox	1	0	CCCCNCP(=[OH+])(OC)OC,CCCC[NH2+]CP(=O)(OC)OC	CCCCNCP(=O)(OC)OC	mol35398	CCCCNCP(=O)(OC)OC
5.21000003814697	QSARToolbox	1	0	CCCC[NH2+]CP(=O)(OCC(C)C)OCC(C)C,CCCCNCP(=[OH+])(OCC(C)C)OCC(C)C	CCCCNCP(=O)(OCC(C)C)OCC(C)C	mol35399	CCCCNCP(=O)(OCC(C)C)OCC(C)C
5.55000019073486	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCC)OCC,CCCC[NH2+]CP(=O)(OCC)OCC	CCCCNCP(=O)(OCC)OCC	mol35400	CCCCNCP(=O)(OCC)OCC
6.92999982833862	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCC)OCC,CCCC[NH2+]CP(=O)(OCC)OCC	CCCCNCP(=O)(OCC)OCC	mol35400	CCCCNCP(=O)(OCC)OCC
5.30999994277954	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCCC(C)C)OCCC(C)C,CCCC[NH2+]CP(=O)(OCCC(C)C)OCCC(C)C	CCCCNCP(=O)(OCCC(C)C)OCCC(C)C	mol35401	CCCCNCP(=O)(OCCC(C)C)OCCC(C)C
5.42000007629395	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCCC)OCCC,CCCC[NH2+]CP(=O)(OCCC)OCCC	CCCCNCP(=O)(OCCC)OCCC	mol35402	CCCCNCP(=O)(OCCC)OCCC
9.72000026702881	QSARToolbox	1	0	CCCCNCc1ccc2ccc3ccc(C[NH2+]CCCC)nc3c2n1,CCCCNCc1ccc2ccc3ccc(CNCCCC)[nH+]c3c2n1	CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1	mol35403	CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1
8.44999980926514	QSARToolbox	1	0	CCCC[NH2+]Cc1ccccc1O	CCCC[NH2+]Cc1ccccc1[O-],CCCCNCc1ccccc1O	mol35404	CCCCNCc1ccccc1O
4.78000020980835	QSARToolbox	1	0	CCCCNP(=[OH+])(NCCCC)NCCCC	CCCCNP(=O)(NCCCC)NCCCC	mol35405	CCCCNP(=O)(NCCCC)NCCCC
2.92000007629395	QSARToolbox	0	-1	CCCCNP(=O)(O)O	CCCC[N-]P(=O)(O)O,CCCCNP(=O)([O-])O	mol35406	CCCCNP(=O)(O)O
7.17999982833862	QSARToolbox	1	0	CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CCCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14978	CCCCNc1ccnc2cccc([N+](=O)[O-])c12
4.67000007629395	QSARToolbox	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.21999979019165	QSARToolbox	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
7.90999984741211	QSARToolbox	1	0	CCCCOC(=[NH2+])c1ccccc1	CCCCOC(=N)c1ccccc1	mol13948	CCCCOC(=N)c1ccccc1
2.88000011444092	QSARToolbox	1	0	CCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+]	CCCCOC(=O)C[C@@H](NCCO)C(=O)O,CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol35407	CCCCOC(=O)CC(NCCO)C(=O)O
9.13000011444092	QSARToolbox	0	-1	CCCCOC(=S)NC(=O)c1ccccc1	CCCCOC(=S)[N-]C(=O)c1ccccc1	mol35408	CCCCOC(=S)NC(=O)c1ccccc1
9.25	QSARToolbox	0	-1	CCCCOC(=S)NC(C)=O	CCCCOC(=S)[N-]C(C)=O	mol14076	CCCCOC(=S)NC(C)=O
6.15000009536743	QSARToolbox	1	0	CCCCOP(=O)(C[NH+](C)C)OCCCC,CCCCOP(=[OH+])(CN(C)C)OCCCC	CCCCOP(=O)(CN(C)C)OCCCC	mol35409	CCCCOP(=O)(CN(C)C)OCCCC
3.61999988555908	QSARToolbox	1	0	CCCCOP(=[OH+])(CN1CCOCC1)OCCCC,CCCCOP(=O)(C[NH+]1CCOCC1)OCCCC	CCCCOP(=O)(CN1CCOCC1)OCCCC	mol35410	CCCCOP(=O)(CN1CCOCC1)OCCCC
11.6000003814697	QSARToolbox	0	-1	CCCCOP(=O)(NC1CCCCC1)NC1CCCCC1	CCCCOP(=O)([N-]C1CCCCC1)NC1CCCCC1	mol35411	CCCCOP(=O)(NC1CCCCC1)NC1CCCCC1
4.73000001907349	QSARToolbox	0	-1	CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC	CCCCOP(=O)([N-]P(=O)(OCC)OCC)OCCCC	mol11811	CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC
8.68000030517578	QSARToolbox	1	0	CCCCOc1ccc(NC(=O)OCC[NH+](CC)CC)cc1,CCCCOc1ccc(NC(=[OH+])OCCN(CC)CC)cc1	CCCCOc1ccc(NC(=O)OCCN(CC)CC)cc1	mol35412	CCCCOc1ccc(NC(=O)OCCN(CC)CC)cc1
5.90000009536743	QSARToolbox	1	0	CCCCOc1ccc(C(=O)OCCC[NH+]2CCCCC2)cc1,CCCCOc1ccc(C(=[OH+])OCCCN2CCCCC2)cc1	CCCCOc1ccc(C(=O)OCCCN2CCCCC2)cc1	mol35413	CCCCOc1ccc(C(=O)OCCCN2CCCCC2)cc1
8.64000034332275	QSARToolbox	1	0	CCCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol35414	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1
6.73999977111816	QSARToolbox	1	0	CCCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)cc1	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1	mol3438	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1
8.69999980926514	QSARToolbox	1	0	CCCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OCC,CCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OCC	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC	mol35415	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
8.68000030517578	QSARToolbox	1	0	CCCCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1,CCCCOc1cccc(NC(=[OH+])OCCN(CC)CC)c1	CCCCOc1cccc(NC(=O)OCCN(CC)CC)c1	mol35416	CCCCOc1cccc(NC(=O)OCCN(CC)CC)c1
8.68000030517578	QSARToolbox	1	0	CCCCOc1ccccc1NC(=[OH+])OCCN(CC)CC,CCCCOc1ccccc1NC(=O)OCC[NH+](CC)CC	CCCCOc1ccccc1NC(=O)OCCN(CC)CC	mol35417	CCCCOc1ccccc1NC(=O)OCCN(CC)CC
7.59999990463257	QSARToolbox	1	0	CCCCOc1noc2c1C[NH2+]CC2,CCCCOc1[nH+]oc2c1CNCC2	CCCCOc1noc2c1CNCC2	mol20590	CCCCOc1noc2c1CNCC2
13.3999996185303	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1	CCC[CH-]P(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1,CCCCP(=O)(CCCC)C([O-])(c1ccccc1)c1ccccc1	mol35419	CCCCP(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1
13.3400001525879	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Cl)cc1	CCCCP(=O)(CCCC)[C-](O)c1ccc(Cl)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Cl)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Cl)cc1	mol35420	CCCCP(=O)(CCCC)C(O)c1ccc(Cl)cc1
13.3599996566772	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccc(N(C)C)cc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccc([NH+](C)C)cc1	CCCCP(=O)(CCCC)[C-](O)c1ccc(N(C)C)cc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccc(N(C)C)cc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccc(N(C)C)cc1	mol35421	CCCCP(=O)(CCCC)C(O)c1ccc(N(C)C)cc1
2.10999989509583	QSARToolbox	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
2.09999990463257	QSARToolbox	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
8.21000003814697	QSARToolbox	1	0	CCCCSC(=[NH2+])c1ccccc1	CCCCSC(=N)c1ccccc1	mol13908	CCCCSC(=N)c1ccccc1
5.61999988555908	QSARToolbox	1	0	CCCCSCC[NH3+]	CCCCSCCN	mol12479	CCCCSCCN
5.57000017166138	QSARToolbox	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
4.23000001907349	QSARToolbox	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
8.88000011444092	QSARToolbox	-1	-2	CCCC[As](=O)([O-])O	CCCC[As](=O)([O-])[O-]	mol9249	CCCC[As](=O)(O)O
8.90999984741211	QSARToolbox	-1	-2	CCCC[As](=O)([O-])O	CCCC[As](=O)([O-])[O-]	mol9249	CCCC[As](=O)(O)O
4.13000011444092	QSARToolbox	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
5.28999996185303	QSARToolbox	0	-1	CCCC[Se@](=O)O	CCCC[Se@](=O)[O-]	mol15943	CCCC[Se](=O)O
6.69999980926514	QSARToolbox	2	1	CCCCc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	CCCCc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CCCCc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol35423	CCCCc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.26999998092651	QSARToolbox	2	1	CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,CCCCc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	CCCCc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CCCCc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	mol35424	CCCCc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
3.49000000953674	QSARToolbox	1	0	CCCCc1ccc[nH+]n1,CCCCc1cccn[nH+]1	CCCCc1cccnn1	mol4019	CCCCc1cccnn1
5.30999994277954	QSARToolbox	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
5.67000007629395	QSARToolbox	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
9.0	QSARToolbox	1	0	CCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCN(C[C@H](O)CC)C[C@@H](C)O	mol5915	CCCN(CC(C)O)CC(O)CC
9.0	QSARToolbox	1	0	CCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5911	CCCN(CC(O)CC)CC(O)CC
11.0	QSARToolbox	-1	-2	CCCN(CCC)C(=O)C(=NO)C(C)=N[O-],CCCN(CCC)C(=O)C(=N[O-])C(C)=NO	CCCN(CCC)C(=O)C(=N[O-])C(C)=N[O-]	mol35425	CCCN(CCC)C(=O)C(=NO)C(C)=NO
5.40000009536743	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12	mol35426	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12
2.25	QSARToolbox	2	1	CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=[OH+])C[NH+](C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12	CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12	mol35427	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(C)cc12
4.80000019073486	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12	mol35428	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12
2.29999995231628	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12	mol35429	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12
5.15000009536743	QSARToolbox	1	0	CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(OC)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12	mol35430	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12
2.20000004768372	QSARToolbox	1	0	CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(OC)cc12	CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12	mol35431	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12
7.09999990463257	QSARToolbox	1	0	CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(C)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12	mol35432	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12
3.04999995231628	QSARToolbox	2	1	CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(C)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(C)cc12	mol35433	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(C)cc12
6.44999980926514	QSARToolbox	1	0	CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12	mol35434	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12
3.0	QSARToolbox	2	1	CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12	mol35435	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Cl)cc12
6.90000009536743	QSARToolbox	1	0	CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12	mol35436	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12
3.04999995231628	QSARToolbox	2	1	CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(OC)cc12	CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(OC)cc12	mol35437	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(OC)cc12
7.28000020980835	QSARToolbox	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
8.72999954223633	QSARToolbox	1	0	CCC[NH+](CCC)CCCNC(=O)C=NO,CCCN(CCC)CCCNC(=[OH+])C=NO,CCCN(CCC)CCCNC(=O)C=[NH+]O	CCC[NH+](CCC)CCCNC(=O)C=N[O-],CCCN(CCC)CCCNC(=O)C=NO	mol32304	CCCN(CCC)CCCNC(=O)C=NO
1.05999994277954	QSARToolbox	1	0	CCC[NH+](CCC)c1ccc([N+](=O)[O-])cc1	CCCN(CCC)c1ccc([N+](=O)[O-])cc1	mol14441	CCCN(CCC)c1ccc([N+](=O)[O-])cc1
6.30000019073486	QSARToolbox	1	0	CCCN(CCC)c1cccc(-c2cccc([NH+](CCC)CCC)n2)n1,CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)[nH+]2)n1	CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)n2)n1	mol35438	CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)n2)n1
2.59999990463257	QSARToolbox	0	-1	CCCN(CCN[N+](=O)[O-])C(=O)N[N+](=O)[O-]	CCCN(CCN[N+](=O)[O-])C(=O)[N-][N+](=O)[O-],CCCN(CC[N-][N+](=O)[O-])C(=O)N[N+](=O)[O-]	mol35439	CCCN(CCN[N+](=O)[O-])C(=O)N[N+](=O)[O-]
8.89999961853027	QSARToolbox	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
9.0	QSARToolbox	1	0	CCC[NH+](CCO)C[C@H](O)CC	CCCN(CCO)C[C@H](O)CC	mol5913	CCCN(CCO)CC(O)CC
8.89000034332275	QSARToolbox	1	0	CCC[NH+]1CC(O[Si](C)(C)C)C1	CCCN1CC(O[Si](C)(C)C)C1	mol12687	CCCN1CC(O[Si](C)(C)C)C1
7.84000015258789	QSARToolbox	1	0	CCC[NH+]1CCN(c2cccc3ccoc23)CC1,CCCN1CC[NH+](c2cccc3ccoc23)CC1	CCCN1CCN(c2cccc3ccoc23)CC1	mol35440	CCCN1CCN(c2cccc3ccoc23)CC1
7.78999996185303	QSARToolbox	1	0	CCCN1CC[NH+](c2ccccc2)CC1,CCC[NH+]1CCN(c2ccccc2)CC1	CCCN1CCN(c2ccccc2)CC1	mol21571	CCCN1CCN(c2ccccc2)CC1
8.18000030517578	QSARToolbox	1	0	CCC[NH+]1CCN(c2ccccc2OC)CC1,CCCN1CC[NH+](c2ccccc2OC)CC1	CCCN1CCN(c2ccccc2OC)CC1	mol21575	CCCN1CCN(c2ccccc2OC)CC1
7.80999994277954	QSARToolbox	1	0	CCCN1CCN(c2nccc[nH+]2)CC1,CCCN1CC[NH+](c2ncccn2)CC1,CCC[NH+]1CCN(c2ncccn2)CC1	CCCN1CCN(c2ncccn2)CC1	mol24631	CCCN1CCN(c2ncccn2)CC1
4.23000001907349	QSARToolbox	1	0	CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,CCCN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1	CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	mol35441	CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
10.8100004196167	QSARToolbox	1	0	CCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCN1[C@H](C)CCC[C@@H]1C	mol24551	CCCN1[C@H](C)CCC[C@@H]1C
1.92999994754791	QSARToolbox	1	0	CCCNC(=[OH+])c1ccccn1,CCCNC(=O)c1cccc[nH+]1	CCCNC(=O)c1ccccn1	mol35442	CCCNC(=O)c1ccccn1
9.69999980926514	QSARToolbox	1	0	CCC[NH2+]C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	CCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	mol35443	CCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
8.89999961853027	QSARToolbox	1	0	CCC[NH2+]C1c2ccccc2C=Cc2ccccc21	CCCNC1c2ccccc2C=Cc2ccccc21	mol15543	CCCNC1c2ccccc2C=Cc2ccccc21
8.18000030517578	QSARToolbox	1	0	CCCNCC(=[OH+])NCc1ccccn1,CCCNCC(=O)NCc1cccc[nH+]1,CCC[NH2+]CC(=O)NCc1ccccn1	CCCNCC(=O)NCc1ccccn1	mol35444	CCCNCC(=O)NCc1ccccn1
9.81999969482422	QSARToolbox	1	0	CCCNCc1ccc2ccc3ccc(CNCCC)[nH+]c3c2n1,CCCNCc1ccc2ccc3ccc(C[NH2+]CCC)nc3c2n1	CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1	mol35445	CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1
1.57000005245209	QSARToolbox	1	0	CCCNc1ccc(C2(c3ccc([NH2+]CCC)cc3)OS(=O)(=O)c3ccccc32)cc1	CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35446	CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1
4.25	QSARToolbox	1	0	CCCNc1ncnc2c1c[nH+]n2C,CCC[NH2+]c1ncnc2c1cnn2C,CCCNc1[nH+]cnc2c1cnn2C,CCCNc1nc[nH+]c2c1cnn2C	CCCNc1ncnc2c1cnn2C	mol4960	CCCNc1ncnc2c1cnn2C
2.85999989509583	QSARToolbox	1	0	CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCOC(=O)C[C@H](NCC[OH2+])C(=O)O,CCCOC(=O)C[C@H](NCCO)C(O)=[OH+]	CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCOC(=O)C[C@H](NCCO)C(=O)O	mol35447	CCCOC(=O)CC(NCCO)C(=O)O
9.34000015258789	QSARToolbox	0	-1	CCCOC(=S)NC(C)=O	CCCOC(=S)[N-]C(C)=O	mol13132	CCCOC(=S)NC(C)=O
6.15000009536743	QSARToolbox	1	0	CCCOP(=[OH+])(CN(C)C)OCCC,CCCOP(=O)(C[NH+](C)C)OCCC	CCCOP(=O)(CN(C)C)OCCC	mol35448	CCCOP(=O)(CN(C)C)OCCC
6.65999984741211	QSARToolbox	1	0	CCCOP(=O)(C[NH+](CC)CC)OCCC,CCCOP(=[OH+])(CN(CC)CC)OCCC	CCCOP(=O)(CN(CC)CC)OCCC	mol35449	CCCOP(=O)(CN(CC)CC)OCCC
6.55999994277954	QSARToolbox	1	0	CCCOP(=[OH+])(CN1CCCCC1)OCCC,CCCOP(=O)(C[NH+]1CCCCC1)OCCC	CCCOP(=O)(CN1CCCCC1)OCCC	mol35450	CCCOP(=O)(CN1CCCCC1)OCCC
3.9300000667572	QSARToolbox	1	0	CCCOP(=O)(C[NH+]1CCOCC1)OCCC,CCCOP(=[OH+])(CN1CCOCC1)OCCC	CCCOP(=O)(CN1CCOCC1)OCCC	mol35451	CCCOP(=O)(CN1CCOCC1)OCCC
6.0	QSARToolbox	0	-1	CCCO/C(=N\CCN[N+](=O)[O-])N[N+](=O)[O-]	CCCO/C(=N\CCN[N+](=O)[O-])[N-][N+](=O)[O-],CCCO/C(=N\CC[N-][N+](=O)[O-])N[N+](=O)[O-]	mol35452	CCCO/C(=N\CCN[N+](=O)[O-])N[N+](=O)[O-]
3.95000004768372	QSARToolbox	0	-1	CCCOc1cc[n+](O)c(C(=O)[O-])c1,CCCOc1cc[n+]([O-])c(C(=O)O)c1	CCCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25197	CCCOc1cc[n+]([O-])c(C(=O)O)c1
6.80000019073486	QSARToolbox	1	0	CCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1CC,CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1CC	CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC	mol35453	CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC
6.09000015258789	QSARToolbox	1	0	CCCOc1cccc(C(=O)OCC[NH+](CC)CC)c1,CCCOc1cccc(C(=[OH+])OCCN(CC)CC)c1	CCCOc1cccc(C(=O)OCCN(CC)CC)c1	mol35454	CCCOc1cccc(C(=O)OCCN(CC)CC)c1
7.59999990463257	QSARToolbox	1	0	CCCOc1[nH+]oc2c1CNCC2,CCCOc1noc2c1C[NH2+]CC2	CCCOc1noc2c1CNCC2	mol20591	CCCOc1noc2c1CNCC2
2.57999992370605	QSARToolbox	0	-1	CCCS(=O)(=O)[C@H](C)C(=O)O	CCCS(=O)(=O)[C@H](C)C(=O)[O-]	mol22401	CCCS(=O)(=O)C(C)C(=O)O
2.34999990463257	QSARToolbox	0	-1	CCC[S@@](=O)O	CCC[S@@](=O)[O-]	mol15851	CCCS(=O)O
8.10000038146973	QSARToolbox	1	0	CCCSC(=[NH2+])c1ccccc1	CCCSC(=N)c1ccccc1	mol12641	CCCSC(=N)c1ccccc1
7.55000019073486	QSARToolbox	1	0	CCCSC(=O)CCCc1c[nH]c[nH+]1	CCCSC(=O)CCCc1c[nH]cn1	mol13241	CCCSC(=O)CCCc1c[nH]cn1
7.1100001335144	QSARToolbox	0	-1	Cc1cc([O-])n2nc(N)c(N=[NH+]c3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccccc3)c2[nH+]1,Cc1cc([O-])n2nc([NH3+])c(N=Nc3ccccc3)c2n1,Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2[nH+]c(N)c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c([NH+]=Nc3ccccc3)c2n1	Cc1cc(O)n2nc([NH-])c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccccc3)c2n1	mol35455	Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1
8.60000038146973	QSARToolbox	1	0	Cc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1,Cc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	mol32154	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
9.0	QSARToolbox	1	0	Cc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	Cc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	mol32161	Cc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
2.79999995231628	QSARToolbox	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
8.0	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-],Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1O,Cc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(C)cc1[O-],Cc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-]	Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-]	mol35456	Cc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(C)cc1O
5.6399998664856	QSARToolbox	0	-1	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1O	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1[O-]	mol35458	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1O
11.5100002288818	QSARToolbox	-2	-3	Cc1cc(/N=[NH+]/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/[NH+]=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1O,Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-]	Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-]	mol35459	Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)O)c1O
6.84999990463257	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1[O-]	mol35461	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O
7.40000009536743	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1[O-]	mol35461	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O
8.43000030517578	QSARToolbox	-1	-2	Cc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1O	Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-]	mol35462	Cc1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)cc(C)c1O
7.8899998664856	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(C(=O)O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(C(=O)[O-])cc2)cc(C)c1O	Cc1cc(/N=N/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-]	mol35463	Cc1cc(/N=N/c2ccc(C(=O)O)cc2)cc(C)c1O
7.67999982833862	QSARToolbox	0	-1	Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C)c1O	mol35464	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1O
8.09000015258789	QSARToolbox	-1	-2	Cc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-]	mol35465	Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1O
7.8899998664856	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-]	mol35466	Cc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)cc(C)c1O
4.71000003814697	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-]	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-]	mol35467	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1O
9.34000015258789	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc(O)cc1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc([O-])cc1	mol35468	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc(O)cc1
3.4300000667572	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc2c1[nH+]nn2[O-],Cc1cc([N+](=O)[O-])cc2c1nnn2O	Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]	mol13372	Cc1cc([N+](=O)[O-])cc2c1nnn2O
2.59999990463257	QSARToolbox	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
4.25	QSARToolbox	1	0	Cc1cc([As](O)(O)=[OH+])ccc1N,Cc1cc([As](=O)(O)O)ccc1[NH3+]	Cc1cc([As](=O)(O)O)ccc1N,Cc1cc([As](=O)([O-])O)ccc1[NH3+]	mol35470	Cc1cc([As](=O)(O)O)ccc1N
9.60999965667725	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1[NH+]=Cc1c([O-])ccc2ccccc12,Cc1cc([N+](=O)[O-])ccc1N=Cc1c(O)ccc2ccccc12	Cc1cc([N+](=O)[O-])ccc1N=Cc1c([O-])ccc2ccccc12	mol35471	Cc1cc([N+](=O)[O-])ccc1N=Cc1c(O)ccc2ccccc12
7.09999990463257	QSARToolbox	-1	-2	Cc1cc([N+](=O)[O-])ccc1/N=N/C([O-])=N/Nc1ccc([N+](=O)[O-])cc1C,Cc1cc([N+](=O)[O-])ccc1/N=N/C(O)=N/[N-]c1ccc([N+](=O)[O-])cc1C	Cc1cc([N+](=O)[O-])ccc1/N=N/C([O-])=N/[N-]c1ccc([N+](=O)[O-])cc1C	mol35472	Cc1cc([N+](=O)[O-])ccc1/N=N/C(O)=NNc1ccc([N+](=O)[O-])cc1C
7.8899998664856	QSARToolbox	0	-1	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[O-]	mol31883	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
7.53000020980835	QSARToolbox	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
7.53000020980835	QSARToolbox	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1[O-]	mol35473	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1O
1.5	QSARToolbox	2	1	Cc1cc(-c2[nH]cc[nH+]2)[nH+][nH]1	Cc1cc(-c2[nH]cc[nH+]2)n[nH]1,Cc1cc(-c2ncc[nH]2)[nH+][nH]1	mol13982	Cc1cc(-c2ncc[nH]2)n[nH]1
12.3299999237061	QSARToolbox	0	-1	Cc1cc(C(F)(F)F)n[nH]1	Cc1cc(C(F)(F)F)n[n-]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
2.22000002861023	QSARToolbox	1	0	Cc1cc(-c2cc(C)n(C)[nH+]2)nn1C	Cc1cc(-c2cc(C)n(C)n2)nn1C	mol13362	Cc1cc(-c2cc(C)n(C)n2)nn1C
4.51999998092651	QSARToolbox	1	0	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	Cc1cc(-c2ccccn2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
2.0	QSARToolbox	2	1	Cc1cc(-c2[nH]cc[nH+]2)[nH+]n1C	Cc1cc(-c2[nH]cc[nH+]2)nn1C,Cc1cc(-c2ncc[nH]2)[nH+]n1C	mol12752	Cc1cc(-c2ncc[nH]2)nn1C
2.90000009536743	QSARToolbox	2	1	Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
1.5	QSARToolbox	2	1	Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)nc12,Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
4.84000015258789	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[nH+]n2ccnc12,Cc1cc(-c2ccccc2)nn2cc[nH+]c12	Cc1cc(-c2ccccc2)nn2ccnc12	mol14519	Cc1cc(-c2ccccc2)nn2ccnc12
9.48999977111816	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[nH+]nc1NCCN,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN,Cc1cc(-c2ccccc2)nnc1NCC[NH3+],Cc1cc(-c2ccccc2)n[nH+]c1NCCN	Cc1cc(-c2ccccc2)nnc1NCCN	mol35474	Cc1cc(-c2ccccc2)nnc1NCCN
12.1000003814697	QSARToolbox	0	-1	Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)CNCc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])CNCc1cccc([nH+]1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2	Cc1cc2c([O-])c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2	mol35475	Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2
6.59000015258789	QSARToolbox	1	0	Cc1cc2c(C)cccc2c(C)[nH+]1	Cc1cc2c(C)cccc2c(C)n1	mol35476	Cc1cc2c(C)cccc2c(C)n1
4.88000011444092	QSARToolbox	1	0	Cc1cc2c(C)cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c(C)cccc2c(-c2ccccc2)n1	mol35477	Cc1cc2c(C)cccc2c(-c2ccccc2)n1
5.03000020980835	QSARToolbox	1	0	Cc1cc2c(Cl)cccc2c(C)[nH+]1	Cc1cc2c(Cl)cccc2c(C)n1	mol35478	Cc1cc2c(Cl)cccc2c(C)n1
3.91000008583069	QSARToolbox	1	0	Cc1cc2c(Cl)cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c(Cl)cccc2c(-c2ccccc2)n1	mol35479	Cc1cc2c(Cl)cccc2c(-c2ccccc2)n1
4.01999998092651	QSARToolbox	1	0	Cc1cc2c([N+](=O)[O-])cccc2c(C)[nH+]1	Cc1cc2c([N+](=O)[O-])cccc2c(C)n1	mol35480	Cc1cc2c([N+](=O)[O-])cccc2c(C)n1
3.0699999332428	QSARToolbox	1	0	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)n1	mol35481	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)n1
5.23000001907349	QSARToolbox	1	0	Cc1cc2cc(Cl)ccc2c(C)[nH+]1	Cc1cc2cc(Cl)ccc2c(C)n1	mol35482	Cc1cc2cc(Cl)ccc2c(C)n1
4.5	QSARToolbox	1	0	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)[nH+]1	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)n1	mol35483	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)n1
3.08999991416931	QSARToolbox	1	0	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)[nH+]1	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)n1	mol35484	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)n1
5.07999992370606	QSARToolbox	1	0	Cc1cc2ccc(Cl)cc2c(C)[nH+]1	Cc1cc2ccc(Cl)cc2c(C)n1	mol35485	Cc1cc2ccc(Cl)cc2c(C)n1
4.15999984741211	QSARToolbox	1	0	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)[nH+]1	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)n1	mol35486	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)n1
3.83999991416931	QSARToolbox	1	0	Cc1cc2ccc([N+](=O)[O-])cc2c(C)[nH+]1	Cc1cc2ccc([N+](=O)[O-])cc2c(C)n1	mol35487	Cc1cc2ccc([N+](=O)[O-])cc2c(C)n1
3.39000010490417	QSARToolbox	1	0	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)[nH+]1	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1	mol35488	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1
5.3899998664856	QSARToolbox	1	0	Cc1cc2ccc3ccc[nH+]c3c2[nH]1	Cc1cc2ccc3cccnc3c2[nH]1	mol35489	Cc1cc2ccc3cccnc3c2[nH]1
10.1999998092651	QSARToolbox	0	-1	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	Cc1cc2cccc([O-])c2nc1C	mol1395	Cc1cc2cccc(O)c2nc1C
4.98999977111816	QSARToolbox	1	0	Cc1cc2ccccc2c(-c2ccccc2)[nH+]1	Cc1cc2ccccc2c(-c2ccccc2)n1	mol26104	Cc1cc2ccccc2c(-c2ccccc2)n1
6.30000019073486	QSARToolbox	1	0	Cc1cc2nc3ccc(N)cc3nc2cc1[NH3+],Cc1cc2nc3ccc([NH3+])cc3nc2cc1N,Cc1cc2nc3ccc(N)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N)cc3nc2cc1N	Cc1cc2nc3ccc(N)cc3nc2cc1N	mol35490	Cc1cc2nc3ccc(N)cc3nc2cc1N
4.09000015258789	QSARToolbox	1	0	Cc1cc2[nH+]c3ccccc3c(Cl)c2cc1C	Cc1cc2nc3ccccc3c(Cl)c2cc1C	mol35491	Cc1cc2nc3ccccc3c(Cl)c2cc1C
4.69999980926514	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	mol4509	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C
4.57999992370606	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3[OH2+])c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H]([OH2+])[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H]([OH2+])[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C	mol35492	Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C
3.78999996185303	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)O	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
3.58999991416931	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)O	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
8.42000007629395	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15461	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
9.72000026702881	QSARToolbox	1	0	N[C@H]1CCCC[C@H]1[OH2+],[NH3+][C@H]1CCCC[C@H]1O	N[C@H]1CCCC[C@H]1O	mol35493	N[C@H]1CCCC[C@H]1O
8.35999965667725	QSARToolbox	1	0	[NH3+][C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol14922	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
9.69999980926514	QSARToolbox	1	0	N[C@H]1CCC[C@H]1[OH2+],[NH3+][C@H]1CCC[C@H]1O	N[C@H]1CCC[C@H]1O	mol35494	N[C@H]1CCC[C@H]1O
3.45000004768372	QSARToolbox	1	0	[NH3+][C@H]1CC[C@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1,N[C@H]1CC[C@H](C(=O)O)CC1	mol13055	N[C@H]1CC[C@H](C(=O)O)CC1
4.3899998664856	QSARToolbox	1	0	[NH3+][C@H]1CC[C@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1,N[C@H]1CC[C@H](C(=O)O)CC1	mol13055	N[C@H]1CC[C@H](C(=O)O)CC1
4.38000011444092	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol13054	N[C@H]1CC[C@@H](C(=O)O)CC1
4.82999992370606	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol13054	N[C@H]1CC[C@@H](C(=O)O)CC1
10.5	QSARToolbox	1	0	N[C@@H]1C[C@H](N)C[C@H]([NH3+])C1	N[C@H]1C[C@@H](N)C[C@@H](N)C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
9.06999969482422	QSARToolbox	2	1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@@H]1C[C@H](N)C[C@H]([NH3+])C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
7.76000022888184	QSARToolbox	3	2	[NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
7.82000017166138	QSARToolbox	1	0	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1[OH2+])O2,[NH3+][C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2	mol35496	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2
7.01999998092651	QSARToolbox	1	0	N[C@@H]1c2nccn2[C@H](C[OH2+])[C@@H](O)[C@@H]1O,N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1[OH2+],[NH3+][C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O,N[C@@H]1c2[nH+]ccn2[C@H](CO)[C@@H](O)[C@@H]1O,N[C@@H]1c2nccn2[C@H](CO)[C@@H]([OH2+])[C@@H]1O	N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O	mol35497	N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O
7.05999994277954	QSARToolbox	1	0	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1[OH2+],[NH3+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O	mol35498	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O
7.90000009536743	QSARToolbox	0	-1	C=C[C](N)O	""	mol35499	C=C[C](N)O
12.3000001907349	QSARToolbox	-2	-3	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
10.289999961853	QSARToolbox	-2	-3	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
8.85000038146973	QSARToolbox	-1	-2	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
12.1999998092651	QSARToolbox	-2	-3	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
9.92000007629395	QSARToolbox	-1	-2	N/C([S-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
7.40999984741211	QSARToolbox	-1	-2	N/C([S-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
5.09999990463257	QSARToolbox	1	0	[NH3+]c1c(O)cccc1O	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
11.6000003814697	QSARToolbox	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
5.1399998664856	QSARToolbox	0	-1	Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,[NH3+]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,[NH-]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	mol35517	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
3.74000000953674	QSARToolbox	0	-1	Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,[NH3+]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,[NH-]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	mol35517	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
7.09999990463257	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12,Nc1c2ccccc2[nH+]c2c1ccc1c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12	mol15074	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12
6.59000015258789	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
7.17999982833862	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.63000011444092	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
5.6100001335144	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.57000017166138	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
6.0	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
12.3000001907349	QSARToolbox	0	-1	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	Nc1c2ccccc2nc2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
2.40000009536743	QSARToolbox	1	0	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1O,[NH3+]c1c2c(ncn2Cc2ccccc2)nc[n+]1[O-],Nc1c2c(ncn2Cc2ccccc2)[nH+]c[n+]1[O-],Nc1c2c(nc[n+]1[O-])[nH+]cn2Cc1ccccc1	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1[O-]	mol14850	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1[O-]
9.5	QSARToolbox	0	-1	Nc1c[nH]nc1[N+](=O)[O-]	Nc1c[n-]nc1[N+](=O)[O-]	mol13583	Nc1c[nH]nc1[N+](=O)[O-]
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.33999991416931	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
5.21000003814697	QSARToolbox	1	0	Nc1c([NH3+])cc(Br)cc1[N+](=O)[O-],Nc1cc(Br)cc([N+](=O)[O-])c1[NH3+]	Nc1cc(Br)cc([N+](=O)[O-])c1N	mol35518	Nc1cc(Br)cc([N+](=O)[O-])c1N
4.19999980926514	QSARToolbox	2	1	N=C1C=CC(=[NH+]c2ccc(Cl)cc2[NH3+])C=C1,[NH2+]=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1,Nc1cc(Cl)ccc1[NH+]=C1C=CC(=[NH2+])C=C1	Nc1cc(Cl)ccc1N=C1C=CC(=[NH2+])C=C1,N=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1,N=C1C=CC(=[NH+]c2ccc(Cl)cc2N)C=C1	mol35519	N=C1C=CC(=Nc2ccc(Cl)cc2N)C=C1
1.20000004768372	QSARToolbox	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.59999990463257	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
5.80000019073486	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1[O-],Nc1c([O-])c([NH3+])cc([NH3+])c1[O-],Nc1cc([NH3+])c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.79999995231628	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c(O)cc1O	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
6.0	QSARToolbox	1	0	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	mol3320	Nc1cc(N)c(O)cc1O
9.80000019073486	QSARToolbox	0	-1	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
9.44999980926514	QSARToolbox	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
9.39999961853027	QSARToolbox	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
6.96000003814697	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	mol4394	Nc1cc(N)c2cccnc2c1O
1.83000004291534	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2cccnc2c1O,Nc1cc([NH3+])c(O)c2[nH+]cccc12,Nc1cc([NH3+])c2ccc[nH+]c2c1O,[NH3+]c1cc([NH3+])c2ccc[nH+]c2c1[O-]	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	mol4394	Nc1cc(N)c2cccnc2c1O
9.30000019073486	QSARToolbox	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc2ccccc12,Nc1cc(/C=C/c2ccccc2)[nH+]c2ccccc12	Nc1cc(/C=C/c2ccccc2)nc2ccccc12	mol15527	Nc1cc(/C=C/c2ccccc2)nc2ccccc12
2.60999989509583	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.63000011444092	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.4300000667572	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.26999998092651	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.22000002861023	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.70000004768372	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
10.7399997711182	QSARToolbox	1	0	Nc1cc([N+](=O)[O-])ccc1N1CCNCC[NH2+]CCNCC1,Nc1cc([N+](=O)[O-])ccc1[NH+]1CCNCCNCCNCC1,[NH3+]c1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1,Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCC[NH2+]CC1	Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1	mol35520	Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1
6.73000001907349	QSARToolbox	1	0	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
8.60000038146973	QSARToolbox	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1,Nc1cc(/C=C/c2ccccc2)[nH+]c(/C=C/c2ccccc2)c1	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1	mol15651	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1
3.04999995231628	QSARToolbox	1	0	[NH3+]c1cc2c(cc1Br)CCCC2	Nc1cc2c(cc1Br)CCCC2	mol12800	Nc1cc2c(cc1Br)CCCC2
4.88000011444092	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.05000019073486	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
3.70000004768372	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.63000011444092	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
10.4200000762939	QSARToolbox	1	0	Nc1ccc(N2CCNCCNCC[NH2+]CC2)c([N+](=O)[O-])c1,Nc1ccc([NH+]2CCNCCNCCNCC2)c([N+](=O)[O-])c1,Nc1ccc(N2CCNCC[NH2+]CCNCC2)c([N+](=O)[O-])c1,[NH3+]c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	mol35522	Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1
7.90000009536743	QSARToolbox	1	0	Nc1ccc(NC(=[OH+])CN2CCCCC2)cc1,Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1,[NH3+]c1ccc(NC(=O)CN2CCCCC2)cc1	Nc1ccc(NC(=O)CN2CCCCC2)cc1	mol35523	Nc1ccc(NC(=O)CN2CCCCC2)cc1
9.05000019073486	QSARToolbox	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
2.90000009536743	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1O	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
5.59999990463257	QSARToolbox	1	0	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
9.30000019073486	QSARToolbox	0	-1	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1[O-],Nc1ccc([O-])c(N)c1O,Nc1ccc(O)c(N)c1[O-],Nc1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
5.67000007629395	QSARToolbox	1	0	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
11.2399997711182	QSARToolbox	0	-1	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	Nc1ccc([O-])c2ncccc12	mol4358	Nc1ccc(O)c2ncccc12
1.82000005245209	QSARToolbox	2	1	[NH3+]c1ccc(O)c2[nH+]cccc12	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
3.09999990463257	QSARToolbox	1	0	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])cc1,Nc1ccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	mol35525	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.22000002861023	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1,[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c1	mol35526	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1,[NH3+]c1ccc(S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1	mol35527	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1
9.17000007629395	QSARToolbox	-1	-2	Nc1ccc([As](=O)([O-])O)c2ccccc12,[NH3+]c1ccc([As](=O)([O-])[O-])c2ccccc12	Nc1ccc([As](=O)([O-])[O-])c2ccccc12	mol33133	Nc1ccc([As](=O)(O)O)c2ccccc12
5.05000019073486	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc(O)cc3)cc2)cc1	[NH3+]c1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1	mol32369	Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1
4.75	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	mol32370	Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1
0.259999990463257	QSARToolbox	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
3.50999999046326	QSARToolbox	1	0	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
0.270000010728836	QSARToolbox	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
3.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.5	QSARToolbox	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
3.6800000667572	QSARToolbox	1	0	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.100000001490116	QSARToolbox	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
2.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15541	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
2.86999988555908	QSARToolbox	1	0	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
0.0599999986588955	QSARToolbox	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
3.00999999046326	QSARToolbox	1	0	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
4.55000019073486	QSARToolbox	0	-1	Nc1ccc(-c2nnn[nH]2)cc1	Nc1ccc(-c2nnn[n-]2)cc1	mol12842	Nc1ccc(-c2nnn[nH]2)cc1
1.5900000333786	QSARToolbox	1	0	Nc1ccc(C2(c3ccc([NH3+])cc3)OS(=O)(=O)c3ccccc32)cc1	Nc1ccc(C2(c3ccc(N)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35528	Nc1ccc(C2(c3ccc(N)cc3)OS(=O)(=O)c3ccccc32)cc1
1.54999995231628	QSARToolbox	2	1	Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2c[nH+]cs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2c[nH+]cs2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=[OH+])c2ccccc2)c2cncs2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2cncs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2c[nH+]cs2)cc1	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2c[nH+]cs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2cncs2)cc1	mol35530	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1
1.07000005245209	QSARToolbox	2	1	[NH3+]c1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2[nH+]ccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2nccc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2ncccn2)cc1	mol35531	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1
6.94000005722046	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	mol15344	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1
7.03000020980835	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	mol15345	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1
7.0	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1	mol15346	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1
8.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc(S(=O)(=O)c2cc([O-])ccc2O)cc1,Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2cc(O)ccc2[O-])cc1	[NH3+]c1ccc(S(=O)(=O)c2cc([O-])ccc2[O-])cc1,Nc1ccc(S(=O)(=O)c2cc([O-])ccc2O)cc1,Nc1ccc(S(=O)(=O)c2cc(O)ccc2[O-])cc1	mol35532	Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
1.26999998092651	QSARToolbox	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
9.80000019073486	QSARToolbox	0	-1	Nc1ccc([C](O)c2ccccc2)cc1	""	mol35533	Nc1ccc([C](O)c2ccccc2)cc1
3.70000004768372	QSARToolbox	0	-1	Nc1ccc([P@@H](=O)O)cc1,[NH3+]c1ccc([P@@H](=O)[O-])cc1	Nc1ccc([P@@H](=O)[O-])cc1	mol35534	Nc1ccc([PH](=O)O)cc1
9.5	QSARToolbox	1	0	Nc1ccc(/C=C/c2cc([NH3+])c3ccccc3n2)cc1,Nc1ccc(/C=C/c2cc(N)c3ccccc3[nH+]2)cc1,Nc1cc(/C=C/c2ccc([NH3+])cc2)nc2ccccc12	Nc1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	mol14708	Nc1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1
3.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	[NH3+]c1ccc([As](=O)([O-])O)cc1[N+](=O)[O-],Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	mol35535	Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
6.0	QSARToolbox	1	0	Nc1ccc([As](O)(O)=[OH+])cc1N,[NH3+]c1ccc([As](=O)([O-])O)cc1[NH3+],Nc1cc([As](=O)(O)O)ccc1[NH3+],Nc1ccc([As](=O)(O)O)cc1[NH3+]	Nc1ccc([As](=O)(O)O)cc1N,Nc1ccc([As](=O)([O-])O)cc1[NH3+],[NH3+]c1ccc([As](=O)([O-])[O-])cc1[NH3+],Nc1cc([As](=O)([O-])O)ccc1[NH3+]	mol35536	Nc1ccc([As](=O)(O)O)cc1N
10.1000003814697	QSARToolbox	-1	-2	Nc1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	Nc1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24840	Nc1ccc2c(c1)C(O)(OO)N=NC2=O
3.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2
4.67000007629395	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1c(ccc3ccccc13)C2	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2	mol14894	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2
7.84999990463257	QSARToolbox	1	0	Nc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	Nc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35537	Nc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.75	QSARToolbox	1	0	Nc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,Nc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,[NH3+]c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol35538	Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
6.73999977111816	QSARToolbox	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
6.69999980926514	QSARToolbox	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
3.16000008583069	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
2.90000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.61999988555908	QSARToolbox	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
7.42000007629395	QSARToolbox	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
6.94999980926514	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.90999984741211	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
8.0	QSARToolbox	0	-1	Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1	Nc1ccc2cc3cc(C(=O)[O-])ccc3nc2c1	mol4977	Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1
2.29999995231628	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1	mol4977	Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1
6.71999979019165	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
6.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
3.13000011444092	QSARToolbox	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
2.85999989509583	QSARToolbox	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.73000001907349	QSARToolbox	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
4.30000019073486	QSARToolbox	0	-1	Nc1ccc2ccccc2c1OS(=O)(=O)O,[NH3+]c1ccc2ccccc2c1OS(=O)(=O)[O-]	Nc1ccc2ccccc2c1OS(=O)(=O)[O-]	mol35539	Nc1ccc2ccccc2c1OS(=O)(=O)O
6.19000005722046	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.19999980926514	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
4.84999990463257	QSARToolbox	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
6.88000011444092	QSARToolbox	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
6.84000015258789	QSARToolbox	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
7.15999984741211	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.17000007629395	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
4.59999990463257	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.59000015258789	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
5.5	QSARToolbox	1	0	[NH3+]c1ccc2nc(/C=C/c3ccccc3)ccc2c1,Nc1ccc2[nH+]c(/C=C/c3ccccc3)ccc2c1	Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1	mol15526	Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1
2.90000009536743	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccc(Cl)cc3nc2c1,Nc1ccc2nc3ccc(Cl)cc3[nH+]c2c1,[NH3+]c1ccc2nc3ccc(Cl)cc3nc2c1	Nc1ccc2nc3ccc(Cl)cc3nc2c1	mol35541	Nc1ccc2nc3ccc(Cl)cc3nc2c1
2.95000004768372	QSARToolbox	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
3.28999996185303	QSARToolbox	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
3.27999997138977	QSARToolbox	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
6.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
5.03999996185303	QSARToolbox	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
5.69999980926514	QSARToolbox	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.0	QSARToolbox	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
2.70000004768372	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
5.5	QSARToolbox	1	0	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	mol3322	Nc1cccc(N)c1O
1.5	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
2.97000002861023	QSARToolbox	1	0	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])c1,[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	mol35542	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
0.0700000002980232	QSARToolbox	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
5.59999990463257	QSARToolbox	1	0	Nc1cccc(-c2cccc(Br)[nH+]2)n1,[NH3+]c1cccc(-c2cccc(Br)n2)n1,Nc1cccc(-c2cccc(Br)n2)[nH+]1	Nc1cccc(-c2cccc(Br)n2)n1	mol35543	Nc1cccc(-c2cccc(Br)n2)n1
5.69999980926514	QSARToolbox	1	0	Nc1cccc(-c2cccc(Cl)n2)[nH+]1,[NH3+]c1cccc(-c2cccc(Cl)n2)n1,Nc1cccc(-c2cccc(Cl)[nH+]2)n1	Nc1cccc(-c2cccc(Cl)n2)n1	mol35544	Nc1cccc(-c2cccc(Cl)n2)n1
6.69999980926514	QSARToolbox	1	0	Nc1cccc(-c2cccc([NH3+])n2)n1,Nc1cccc(-c2cccc(N)[nH+]2)n1	Nc1cccc(-c2cccc(N)n2)n1	mol13365	Nc1cccc(-c2cccc(N)n2)n1
5.80000019073486	QSARToolbox	1	0	[NH3+]c1cccc(-c2ccccn2)n1,Nc1cccc(-c2ccccn2)[nH+]1,Nc1cccc(-c2cccc[nH+]2)n1	Nc1cccc(-c2ccccn2)n1	mol13825	Nc1cccc(-c2ccccn2)n1
10.3999996185303	QSARToolbox	-1	-2	Nc1cccc2c1[C@@](O)(O[O-])N=NC2=O	Nc1cccc2c1[C@@]([O-])(O[O-])N=NC2=O	mol24839	Nc1cccc2c1C(O)(OO)N=NC2=O
9.30000019073486	QSARToolbox	1	0	Nc1c2ccccc2nc2c([NH3+])cccc12,Nc1c2ccccc2[nH+]c2c(N)cccc12,Nc1cccc2c([NH3+])c3ccccc3nc12	Nc1c2ccccc2nc2c(N)cccc12	mol14521	Nc1c2ccccc2nc2c(N)cccc12
5.19999980926514	QSARToolbox	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
5.15999984741211	QSARToolbox	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
3.15000009536743	QSARToolbox	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
2.89000010490417	QSARToolbox	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
2.82999992370605	QSARToolbox	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.54999995231628	QSARToolbox	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
5.03000020980835	QSARToolbox	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
4.98999977111816	QSARToolbox	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
2.78999996185303	QSARToolbox	1	0	[NH3+]c1cccc2cccc([N+](=O)[O-])c12	Nc1cccc2cccc([N+](=O)[O-])c12	mol2431	Nc1cccc2cccc([N+](=O)[O-])c12
6.40000009536743	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.05999994277954	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
3.6800000667572	QSARToolbox	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
2.80999994277954	QSARToolbox	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
2.79999995231628	QSARToolbox	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
3.5699999332428	QSARToolbox	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.55999994277954	QSARToolbox	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
2.70000004768372	QSARToolbox	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
2.20000004768372	QSARToolbox	2	1	[NH2+]=C(NO)c1ccccc1[NH3+]	Nc1ccccc1C(=[NH2+])NO,N=C(NO)c1ccccc1[NH3+],[NH2+]=C(N[O-])c1ccccc1[NH3+]	mol6040	N=C(NO)c1ccccc1N
4.30000019073486	QSARToolbox	2	1	N=C1C=CC(=[NH+]c2ccccc2[NH3+])C=C1,[NH2+]=C1C=CC(=Nc2ccccc2[NH3+])C=C1,Nc1ccccc1[NH+]=C1C=CC(=[NH2+])C=C1	N=C1C=CC(=[NH+]c2ccccc2N)C=C1,N=C1C=CC(=Nc2ccccc2[NH3+])C=C1,Nc1ccccc1N=C1C=CC(=[NH2+])C=C1	mol35546	N=C1C=CC(=Nc2ccccc2N)C=C1
8.80000019073486	QSARToolbox	0	-1	Nc1ccccc1[C](O)c1ccccc1	""	mol35547	Nc1ccccc1[C](O)c1ccccc1
5.19000005722046	QSARToolbox	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
7.40000009536743	QSARToolbox	1	0	Nc1ccnc(-c2cc(Cl)cc[nH+]2)c1,[NH3+]c1ccnc(-c2cc(Cl)ccn2)c1,Nc1cc[nH+]c(-c2cc(Cl)ccn2)c1	Nc1ccnc(-c2cc(Cl)ccn2)c1	mol13464	Nc1ccnc(-c2cc(Cl)ccn2)c1
8.80000019073486	QSARToolbox	1	0	Nc1ccnc(-c2cc([NH3+])ccn2)c1,Nc1ccnc(-c2cc(N)cc[nH+]2)c1	Nc1ccnc(-c2cc(N)ccn2)c1	mol13361	Nc1ccnc(-c2cc(N)ccn2)c1
7.69999980926514	QSARToolbox	1	0	Nc1cc[nH+]c(-c2cccc(Cl)n2)c1,Nc1ccnc(-c2cccc(Cl)[nH+]2)c1,[NH3+]c1ccnc(-c2cccc(Cl)n2)c1	Nc1ccnc(-c2cccc(Cl)n2)c1	mol13463	Nc1ccnc(-c2cccc(Cl)n2)c1
8.10000038146973	QSARToolbox	1	0	Nc1ccnc(-c2cccc[nH+]2)c1,Nc1cc[nH+]c(-c2ccccn2)c1,[NH3+]c1ccnc(-c2ccccn2)c1	Nc1ccnc(-c2ccccn2)c1	mol13822	Nc1ccnc(-c2ccccn2)c1
6.90999984741211	QSARToolbox	1	0	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
10.710000038147	QSARToolbox	0	-1	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
1.71000003814697	QSARToolbox	2	1	[NH3+]c1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	mol4357	Nc1ccnc2c(O)cccc12
7.30000019073486	QSARToolbox	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
9.10000038146973	QSARToolbox	0	-1	Nc1cc[nH+]cc1C(=O)[O-],Nc1ccncc1C(=O)O,[NH3+]c1ccncc1C(=O)[O-]	Nc1ccncc1C(=O)[O-]	mol12975	Nc1ccncc1C(=O)O
3.25	QSARToolbox	1	0	Nc1cc[nH+]cc1O,[NH3+]c1ccncc1O,[NH3+]c1cc[nH+]cc1[O-]	[NH3+]c1ccncc1[O-],Nc1ccncc1O,Nc1cc[nH+]cc1[O-]	mol35548	Nc1ccncc1O
6.65000009536743	QSARToolbox	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
6.69000005722046	QSARToolbox	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
3.38000011444092	QSARToolbox	1	0	[NH3+]c1ccsc1	Nc1ccsc1	mol35549	Nc1ccsc1
6.30000019073486	QSARToolbox	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1,Nc1c[nH+]c2c(N)nc(N)nc2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
4.96999979019165	QSARToolbox	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.78000020980835	QSARToolbox	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.73999977111816	QSARToolbox	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
3.90000009536743	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.96000003814697	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
2.96000003814697	QSARToolbox	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
4.36999988555908	QSARToolbox	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.15000009536743	QSARToolbox	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
6.05000019073486	QSARToolbox	1	0	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1cncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol35550	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
2.82999992370605	QSARToolbox	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.50999999046326	QSARToolbox	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.90000009536743	QSARToolbox	1	0	Nc1c[nH+]c[nH+]c1NCC(=O)[O-],Nc1c[nH+]cnc1NCC(=O)O,Nc1cnc[nH+]c1[NH2+]CC(=O)[O-],[NH3+]c1cnc[nH+]c1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)O,Nc1c[nH+]cnc1[NH2+]CC(=O)[O-],[NH3+]c1c[nH+]cnc1NCC(=O)[O-],Nc1cnc[nH+]c1NCC(=O)O,[NH3+]c1cncnc1NCC(=O)O,[NH3+]c1cncnc1[NH2+]CC(=O)[O-]	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.59000015258789	QSARToolbox	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.84999990463257	QSARToolbox	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.84000015258789	QSARToolbox	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
3.40000009536743	QSARToolbox	1	0	[NH3+]c1c2[n+]([O-])cnc-2ncn1Cc1ccccc1,Nc1c2[n+](O)cnc-2ncn1Cc1ccccc1,Nc1c2[n+]([O-])cnc-2[nH+]cn1Cc1ccccc1,Nc1c2[n+]([O-])c[nH+]c-2ncn1Cc1ccccc1	[NH-]c1c2[n+](O)cnc-2ncn1Cc1ccccc1,Nc1c2[n+]([O-])cnc-2ncn1Cc1ccccc1	mol35551	Nc1c2[n+]([O-])cnc-2ncn1Cc1ccccc1
3.48000001907349	QSARToolbox	2	1	Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(O)cc1,[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
3.40000009536743	QSARToolbox	1	0	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	2	1	[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1O,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1O	Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
9.72999954223633	QSARToolbox	0	-1	Nc1n[nH]cc1[N+](=O)[O-]	Nc1n[n-]cc1[N+](=O)[O-]	mol6795	Nc1n[nH]cc1[N+](=O)[O-]
3.70000004768372	QSARToolbox	1	0	C=Cc1nc(N)[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc(N)nc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1,C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,C=Cc1[nH+]c(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc([NH3+])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol35552	C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
6.71000003814697	QSARToolbox	1	0	Nc1nc2c(c(N)[nH+]1)NCCN2,Nc1nc([NH3+])nc2c1NCCN2,Nc1nc(N)c2c([nH+]1)NCCN2,Nc1nc(N)c2c(n1)NCC[NH2+]2,Nc1nc([NH3+])c2c(n1)NCCN2,Nc1nc(N)c2c(n1)[NH2+]CCN2	Nc1nc(N)c2c(n1)NCCN2	mol8132	Nc1nc(N)c2c(n1)NCCN2
5.57999992370606	QSARToolbox	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
4.48999977111816	QSARToolbox	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
6.8600001335144	QSARToolbox	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
5.32000017166138	QSARToolbox	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
8.80000019073486	QSARToolbox	1	0	C=CCNc1nc(N)[nH+]c(N)n1,C=CCNc1nc(N)nc([NH3+])n1,C=CCNc1nc(N)nc(N)[nH+]1,C=CC[NH2+]c1nc(N)nc(N)n1	C=CCNc1nc(N)nc(N)n1	mol35553	C=CCNc1nc(N)nc(N)n1
8.84000015258789	QSARToolbox	1	0	Nc1nc([NH3+])nc(NCCO)n1,Nc1nc(N)nc([NH2+]CCO)n1,Nc1nc(NCCO)nc(N)[nH+]1,Nc1nc(N)[nH+]c(NCCO)n1,Nc1nc(N)nc(NCC[OH2+])n1	Nc1nc(N)nc(NCCO)n1	mol35554	Nc1nc(N)nc(NCCO)n1
4.63000011444092	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	mol4513	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C
4.57000017166138	QSARToolbox	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
3.0	QSARToolbox	0	-1	Cc1ccc(Br)c(C(=O)O)c1	Cc1ccc(Br)c(C(=O)[O-])c1	mol10535	Cc1ccc(Br)c(C(=O)O)c1
3.57999992370605	QSARToolbox	0	-1	Cc1ccc(Br)cc1C(=O)O	Cc1ccc(Br)cc1C(=O)[O-]	mol10539	Cc1ccc(Br)cc1C(=O)O
8.88000011444092	QSARToolbox	0	-1	Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1C	Cc1ccc(C(=O)CC(=O)c2ccco2)c([O-])c1C,Cc1ccc(C(=O)[CH-]C(=O)c2ccco2)c(O)c1C	mol35555	Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1C
9.4399995803833	QSARToolbox	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
3.08999991416931	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.90000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.26999998092651	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Cl)c1	Cc1ccc(C(=O)[O-])c(Cl)c1	mol10525	Cc1ccc(C(=O)O)c(Cl)c1
3.20000004768372	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(I)c1	Cc1ccc(C(=O)[O-])c(I)c1	mol10545	Cc1ccc(C(=O)O)c(I)c1
11.0	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c(C(=O)[N-]c2ccccc2)c1,Cc1ccc(C(=O)[O-])c(C(=O)Nc2ccccc2)c1	Cc1ccc(C(=O)[O-])c(C(=O)[N-]c2ccccc2)c1	mol35556	Cc1ccc(C(=O)O)c(C(=O)Nc2ccccc2)c1
2.6800000667572	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1	Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol10574	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1
8.77000045776367	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1O	Cc1ccc(C)c(C(=O)[CH-]C(=O)c2ccco2)c1O,Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1[O-]	mol35557	Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1O
6.90000009536743	QSARToolbox	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.59999990463257	QSARToolbox	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
10.1000003814697	QSARToolbox	0	-1	Cc1ccc(C)c(/N=[NH+]/C([O-])=N/Nc2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C(O)=N/Nc2cc(C)ccc2C)c1,Cc1ccc(C)c(N/N=C([O-])/N=[NH+]/c2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C([O-])=N/[NH2+]c2cc(C)ccc2C)c1	Cc1ccc(C)c(/N=N/C(O)=N/[N-]c2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C([O-])=N/Nc2cc(C)ccc2C)c1	mol35558	Cc1ccc(C)c(/N=N/C(O)=NNc2cc(C)ccc2C)c1
6.14799976348877	QSARToolbox	0	-1	Cc1ccc(C)c(Nc2nnn[nH]2)c1	Cc1ccc(C)c(Nc2nnn[n-]2)c1,Cc1ccc(C)c([N-]c2nnn[nH]2)c1	mol35559	Cc1ccc(C)c(Nc2nnn[nH]2)c1
10.5600004196167	QSARToolbox	0	-1	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1O	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-]	mol35560	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1O
1.45000004768372	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)C(=O)O)c1	Cc1ccc(C)c(C(=O)C(=O)[O-])c1	mol13854	Cc1ccc(C)c(C(=O)C(=O)O)c1
3.99000000953674	QSARToolbox	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
10.4799995422363	QSARToolbox	0	-1	Cc1ccc(C=Nc2ccccc2)c(O)c1,Cc1ccc(C=[NH+]c2ccccc2)c([O-])c1	Cc1ccc(C=Nc2ccccc2)c([O-])c1	mol35561	Cc1ccc(C=Nc2ccccc2)c(O)c1
10.0	QSARToolbox	-1	-2	Cc1ccc(C=Nc2ccccc2[O-])c(O)c1,Cc1ccc(C=[NH+]c2ccccc2[O-])c([O-])c1,Cc1ccc(C=Nc2ccccc2O)c([O-])c1	Cc1ccc(C=Nc2ccccc2[O-])c([O-])c1	mol35562	Cc1ccc(C=Nc2ccccc2O)c(O)c1
0.25	QSARToolbox	1	0	Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1,Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1,Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1	Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1	mol35563	Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1
8.23999977111816	QSARToolbox	1	0	Cc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol15202	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
6.51000022888184	QSARToolbox	2	1	Cc1ccc(C[NH2+]CC[NH3+])cc1	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	mol3107	Cc1ccc(CNCCN)cc1
9.40999984741211	QSARToolbox	1	0	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	Cc1ccc(CNCCN)cc1	mol3107	Cc1ccc(CNCCN)cc1
4.40000009536743	QSARToolbox	1	0	Cc1ccc(CO[NH3+])cc1	Cc1ccc(CON)cc1	mol13068	Cc1ccc(CON)cc1
3.79999995231628	QSARToolbox	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
5.0	QSARToolbox	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
4.19999980926514	QSARToolbox	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
6.88800001144409	QSARToolbox	0	-1	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1,Cc1ccc([NH+]=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1	mol35564	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1
7.16400003433228	QSARToolbox	0	-1	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])[nH+]c1,Cc1ccc([NH+]=Cc2cc([N+](=O)[O-])ccc2[O-])nc1,Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])nc1	mol35565	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1
6.23400020599365	QSARToolbox	1	0	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)[nH+]c1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2O)nc1	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)nc1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2[O-])nc1	mol35566	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)nc1
9.3129997253418	QSARToolbox	0	-1	Cc1ccc(N=Cc2ccccc2[O-])[nH+]c1,Cc1ccc(N=Cc2ccccc2O)nc1,Cc1ccc([NH+]=Cc2ccccc2[O-])nc1	Cc1ccc(N=Cc2ccccc2[O-])nc1	mol35567	Cc1ccc(N=Cc2ccccc2O)nc1
10.8500003814697	QSARToolbox	0	-1	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28057	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
9.19999980926514	QSARToolbox	1	0	Cc1ccc(NC(=[NH2+])c2ccccc2)cc1	Cc1ccc(NC(=N)c2ccccc2)cc1	mol28077	Cc1ccc(NC(=N)c2ccccc2)cc1
10.3500003814697	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccc(C)cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc(C)cc1,CC(=NO)C(=NO)C(=O)[N-]c1ccc(C)cc1	CC(=N[O-])C(=NO)C(=O)[N-]c1ccc(C)cc1,CC(=N[O-])C(=N[O-])C(=O)Nc1ccc(C)cc1,CC(=NO)C(=N[O-])C(=O)[N-]c1ccc(C)cc1	mol35568	CC(=NO)C(=NO)C(=O)Nc1ccc(C)cc1
7.80000019073486	QSARToolbox	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)c(C)c1	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1	mol14932	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1
7.84999990463257	QSARToolbox	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1	Cc1ccc(NC(=O)CN2CCCCC2)cc1	mol15160	Cc1ccc(NC(=O)CN2CCCCC2)cc1
5.5	QSARToolbox	0	-1	Cc1ccc(NC(=S)Sc2ccccc2)cc1	Cc1ccc([N-]C(=S)Sc2ccccc2)cc1	mol35569	Cc1ccc(NC(=S)Sc2ccccc2)cc1
11.6400003433228	QSARToolbox	0	-1	Cc1ccc(NC=S)cc1	Cc1ccc([N-]C=S)cc1	mol13029	Cc1ccc(NC=S)cc1
8.92000007629395	QSARToolbox	0	-1	Cc1ccc(NCCS)cc1,Cc1ccc([NH2+]CC[S-])cc1	Cc1ccc(NCC[S-])cc1	mol14199	Cc1ccc(NCCS)cc1
3.42000007629395	QSARToolbox	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
1.42999994754791	QSARToolbox	0	-1	Cc1ccc(NCS(=O)(=O)O)cc1,Cc1ccc([NH2+]CS(=O)(=O)[O-])cc1	Cc1ccc(NCS(=O)(=O)[O-])cc1	mol35571	Cc1ccc(NCS(=O)(=O)O)cc1
6.0	QSARToolbox	0	-1	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1	Cc1ccc([N-]N=C(C#N)C#N)c([N+](=O)[O-])c1	mol15264	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1
6.75	QSARToolbox	0	-1	Cc1ccc(NN=C(C#N)C#N)cc1	Cc1ccc([N-]N=C(C#N)C#N)cc1	mol13217	Cc1ccc(NN=C(C#N)C#N)cc1
9.80000019073486	QSARToolbox	-1	-2	Cc1ccc(/N=N/C(O)=N/[N-]c2ccc(C)cc2)cc1,Cc1ccc(/N=N/C([O-])=N/Nc2ccc(C)cc2)cc1	Cc1ccc(/N=N/C([O-])=N/[N-]c2ccc(C)cc2)cc1	mol35572	Cc1ccc(/N=N/C(O)=NNc2ccc(C)cc2)cc1
7.09999990463257	QSARToolbox	0	-1	Cc1ccc(N/N=C([O-])/N=[NH+]/c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C(O)=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C([O-])=N/[NH2+]c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=[NH+]/C([O-])=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	Cc1ccc(/N=N/C(O)=N/[N-]c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C([O-])=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	mol35573	Cc1ccc(/N=N/C(O)=NNc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
5.98999977111816	QSARToolbox	1	0	Cc1ccc(N/[NH+]=C/c2ccccn2)nc1,Cc1ccc(N/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/N=C/c2cccc[nH+]2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)nc1	Cc1ccc(N/N=C/c2ccccn2)nc1	mol35574	Cc1ccc(N/N=C/c2ccccn2)nc1
3.27999997138977	QSARToolbox	2	1	Cc1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,Cc1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1,Cc1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1,Cc1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1	Cc1ccc(N/[NH+]=C/c2ccccn2)nc1,Cc1ccc(N/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/N=C/c2cccc[nH+]2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)nc1	mol35574	Cc1ccc(N/N=C/c2ccccn2)nc1
9.35000038146973	QSARToolbox	0	-1	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2c([O-])cccc2C3=O)cc1	Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2c(O)cccc2C3=O)cc1,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1	mol35575	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1
9.5	QSARToolbox	0	-1	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2c([O-])cccc2C3=O)cc1	Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2c(O)cccc2C3=O)cc1,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1	mol35575	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1
2.13000011444092	QSARToolbox	1	0	Cc1ccc([NH2+]c2ccccc2C(=O)O)cc1C,Cc1ccc(Nc2ccccc2C(O)=[OH+])cc1C	Cc1ccc([NH2+]c2ccccc2C(=O)[O-])cc1C,Cc1ccc(Nc2ccccc2C(=O)O)cc1C	mol35577	Cc1ccc(Nc2ccccc2C(=O)O)cc1C
3.6800000667572	QSARToolbox	1	0	CC1=NN(c2nc(C)c(C)c([NH2+]c3ccc(C)cc3)n2)C(=O)C1,CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=[OH+])C1,CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)[nH+]2)C(=O)C1,CC1=[NH+]N(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1,CC1=NN(c2nc(Nc3ccc(C)cc3)c(C)c(C)[nH+]2)C(=O)C1	CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1	mol35578	CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1
6.0460000038147	QSARToolbox	0	-1	Cc1ccc(Nc2nnn[nH]2)cc1	Cc1ccc(Nc2nnn[n-]2)cc1,Cc1ccc([N-]c2nnn[nH]2)cc1	mol25912	Cc1ccc(Nc2nnn[nH]2)cc1
5.66800022125244	QSARToolbox	0	-1	Cc1ccc(Nc2nnn[nH]2)cc1Cl	Cc1ccc([N-]c2nnn[nH]2)cc1Cl,Cc1ccc(Nc2nnn[n-]2)cc1Cl	mol35579	Cc1ccc(Nc2nnn[nH]2)cc1Cl
10.5200004577637	QSARToolbox	0	-1	Cc1ccc(O)c(C=Nc2ccccc2)c1,Cc1ccc([O-])c(C=[NH+]c2ccccc2)c1	Cc1ccc([O-])c(C=Nc2ccccc2)c1	mol35580	Cc1ccc(O)c(C=Nc2ccccc2)c1
10.4499998092651	QSARToolbox	-1	-2	Cc1ccc(O)c(C=Nc2ccccc2[O-])c1,Cc1ccc([O-])c(C=Nc2ccccc2O)c1,Cc1ccc([O-])c(C=[NH+]c2ccccc2[O-])c1	Cc1ccc([O-])c(C=Nc2ccccc2[O-])c1	mol35581	Cc1ccc(O)c(C=Nc2ccccc2O)c1
12.1000003814697	QSARToolbox	-2	-3	Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1,Cc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,Cc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol35582	Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
3.84999990463257	QSARToolbox	0	-1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1	mol35583	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
6.03000020980835	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)Nc2nnn[nH]2)c1,Cc1ccc(O)c(C(=O)Nc2nnn[n-]2)c1,Cc1ccc(O)c(C(=O)[N-]c2nnn[nH]2)c1	Cc1ccc([O-])c(C(=O)Nc2nnn[n-]2)c1,Cc1ccc(O)c(C(=O)[N-]c2nnn[n-]2)c1,Cc1ccc([O-])c(C(=O)[N-]c2nnn[nH]2)c1	mol35585	Cc1ccc(O)c(C(=O)Nc2nnn[nH]2)c1
2.0	QSARToolbox	1	0	Cc1ccc(O)c2[n+]1C[C@@H](C(=O)O)S2	Cc1ccc([O-])c2[n+]1C[C@@H](C(=O)O)S2,Cc1ccc(O)c2[n+]1C[C@@H](C(=O)[O-])S2,Cc1ccc(O)c2[n+]1[CH-][C@@H](C(=O)O)S2	mol35586	Cc1ccc(O)c2[n+]1CC(C(=O)O)S2
4.69999980926514	QSARToolbox	1	0	Cc1ccc(O)c2[n+]1CCS2	Cc1ccc([O-])c2[n+]1CCS2	mol14026	Cc1ccc(O)c2[n+]1CCS2
4.07999992370606	QSARToolbox	0	-1	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol35587	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
10.3500003814697	QSARToolbox	-1	-2	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1[O-]	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
3.00999999046326	QSARToolbox	0	-1	Cc1ccc(OC(=O)CC(=O)O)cc1	Cc1ccc(OC(=O)[CH-]C(=O)O)cc1,Cc1ccc(OC(=O)CC(=O)[O-])cc1	mol35588	Cc1ccc(OC(=O)CC(=O)O)cc1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(OC(=O)c2ccccc2C(=O)[O-])cc1	mol35589	Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1
2.38000011444092	QSARToolbox	0	-1	Cc1ccc(OCP(=O)(O)COc2ccc(C)cc2)cc1	Cc1ccc(O[CH-]P(=O)(O)COc2ccc(C)cc2)cc1,Cc1ccc(OCP(=O)([O-])COc2ccc(C)cc2)cc1	mol35590	Cc1ccc(OCP(=O)(O)COc2ccc(C)cc2)cc1
10.7700004577637	QSARToolbox	0	-1	Cc1ccc(O[P@@](=O)(NN)N(CCCl)CCCl)cc1	Cc1ccc(O[P@@](=O)([N-]N)N(CCCl)CCCl)cc1	mol35591	Cc1ccc(OP(=O)(NN)N(CCCl)CCCl)cc1
3.15000009536743	QSARToolbox	1	0	Cc1ccc(O[P@@](=O)(N[NH2+]S(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1,Cc1ccc(O[P@@](=[OH+])(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	Cc1ccc(O[P@@](=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	mol35592	Cc1ccc(OP(=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1
5.30000019073486	QSARToolbox	0	-1	Cc1ccc(SC(=S)Nc2ccccc2)cc1	Cc1ccc(SC(=S)[N-]c2ccccc2)cc1	mol35593	Cc1ccc(SC(=S)Nc2ccccc2)cc1
0.560000002384186	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15551	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
1.12000000476837	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol15549	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
0.579999983310699	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15550	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.910000026226044	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14839	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.870000004768372	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15554	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
0.879999995231628	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15553	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
1.03999996185303	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14838	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
7.34999990463257	QSARToolbox	-1	-2	Cc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1,Cc1ccc(-c2noc([O-])c2N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2noc([O-])c2[NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2[nH+]oc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	Cc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol35594	Cc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1
4.01999998092651	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C)cc1	Cc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol35596	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(C)cc1
9.43000030517578	QSARToolbox	0	-1	Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1	Cc1ccc(C(=O)[CH-]S(=O)(=O)c2ccccc2)cc1	mol35597	Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
9.77999973297119	QSARToolbox	0	-1	Cc1ccc(C(=O)N(O)c2cccc(Cl)c2)cc1	Cc1ccc(C(=O)N([O-])c2cccc(Cl)c2)cc1	mol35598	Cc1ccc(C(=O)N(O)c2cccc(Cl)c2)cc1
12.6499996185303	QSARToolbox	0	-1	Cc1ccc(C(=O)Nc2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(C(=O)[N-]c2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol35599	Cc1ccc(C(=O)Nc2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
3.44000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)/C=C/C(=O)O)cc1	Cc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol13209	Cc1ccc(C(=O)/C=C/C(=O)O)cc1
6.84999990463257	QSARToolbox	0	-1	Cc1ccc([C@@H](/N=N\O)C(F)(F)F)cc1	Cc1ccc([C@@H](/N=N\[O-])C(F)(F)F)cc1	mol35601	Cc1ccc(C(/N=N\O)C(F)(F)F)cc1
5.07999992370606	QSARToolbox	0	-1	Cc1ccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)cc1,Cc1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)cc1,Cc1ccc(C([C-](O)c2ccccc2)=[N+](O)O)cc1	Cc1ccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)cc1,Cc1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])cc1,Cc1ccc(C([C-]([O-])c2ccccc2)=[N+](O)O)cc1,Cc1ccc(C([C-](O)c2ccccc2)=[N+]([O-])O)cc1	mol35602	Cc1ccc(C(C(O)c2ccccc2)=[N+]([O-])O)cc1
5.1399998664856	QSARToolbox	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
5.09999990463257	QSARToolbox	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
4.23999977111816	QSARToolbox	0	-1	Cc1ccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	Cc1ccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol15321	Cc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
4.17999982833862	QSARToolbox	0	-1	Cc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1	Cc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(C3CCCCC3)cc2)cc1	mol15322	Cc1ccc(C(O)C(C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
9.0600004196167	QSARToolbox	1	0	Cc1ccc([C@@H](O)C[NH3+])cc1	Cc1ccc([C@@H](O)CN)cc1	mol14244	Cc1ccc(C(O)CN)cc1
4.44999980926514	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(C)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(C)cc1	mol35603	C/C(C(=O)O)=C(/C)c1ccc(C)cc1
4.67999982833862	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(C)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(C)cc1	mol35604	C/C(C(=O)O)=C(\C)c1ccc(C)cc1
6.40999984741211	QSARToolbox	1	0	Cc1ccc(C2=[NH+]CCC2)cc1	Cc1ccc(C2=NCCC2)cc1	mol12794	Cc1ccc(C2=NCCC2)cc1
6.76000022888184	QSARToolbox	1	0	Cc1ccc([C@H]2C[NH2+]2)cc1	Cc1ccc([C@H]2CN2)cc1	mol13174	Cc1ccc(C2CN2)cc1
5.34999990463257	QSARToolbox	1	0	Cc1ccc([C@H]2[NH2+]CCS2)cc1	Cc1ccc([C@H]2NCCS2)cc1	mol12803	Cc1ccc(C2NCCS2)cc1
6.96999979019165	QSARToolbox	-1	-2	Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1,Cc1ccc(N(CCC(=O)[O-])CCC(=O)O)cc1	Cc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1	mol35605	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
2.99000000953674	QSARToolbox	1	0	Cc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1,Cc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1,Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1	mol35605	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
10.7600002288818	QSARToolbox	0	-1	Cc1ccc([NH+]=Cc2ccccc2[O-])cc1,Cc1ccc(N=Cc2ccccc2O)cc1	Cc1ccc(N=Cc2ccccc2[O-])cc1	mol35606	Cc1ccc(N=Cc2ccccc2O)cc1
7.25	QSARToolbox	0	-1	Cc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,Cc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1,Cc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1	Cc1ccc(N=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c([NH-])nn3c(O)cc(C)nc23)cc1	mol35607	Cc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1
3.03999996185303	QSARToolbox	1	0	Cc1ccc(N=Nc2ccc([NH3+])cc2)cc1,Cc1ccc(N=[NH+]c2ccc(N)cc2)cc1	Cc1ccc(N=Nc2ccc(N)cc2)cc1	mol32782	Cc1ccc(N=Nc2ccc(N)cc2)cc1
7.30000019073486	QSARToolbox	-1	-2	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12179	Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
9.61999988555908	QSARToolbox	0	-1	Cc1ccc(N=Nc2sc3[nH+]c(C)cc(C)c3c2[O-])cc1,Cc1ccc([NH+]=Nc2sc3nc(C)cc(C)c3c2[O-])cc1,Cc1ccc(N=[NH+]c2sc3nc(C)cc(C)c3c2[O-])cc1,Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2O)cc1	Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2[O-])cc1	mol35608	Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2O)cc1
3.40000009536743	QSARToolbox	1	0	Cc1ccc(P(=[OH+])(NN)c2ccc(C)cc2)cc1,Cc1ccc(P(=O)(N[NH3+])c2ccc(C)cc2)cc1	Cc1ccc(P(=O)(NN)c2ccc(C)cc2)cc1	mol35609	Cc1ccc(P(=O)(NN)c2ccc(C)cc2)cc1
5.34999990463257	QSARToolbox	0	-1	Cc1ccc(P2(=O)NC(=O)NC(=O)N2)cc1	Cc1ccc(P2(=O)NC(=O)[N-]C(=O)N2)cc1,Cc1ccc(P2(=O)[N-]C(=O)NC(=O)N2)cc1	mol35610	Cc1ccc(P2(=O)NC(=O)NC(=O)N2)cc1
1.5	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+])cc1	Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1	mol35612	Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
1.99000000953674	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)O)CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)[O-])cc1	mol15057	Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1
7.3899998664856	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.44000005722046	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
6.17999982833862	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NBr)cc1	Cc1ccc(S(=O)(=O)[N-]Br)cc1	mol35613	Cc1ccc(S(=O)(=O)NBr)cc1
5.05000019073486	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1	mol14873	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
3.79999995231628	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	mol14643	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
5.17000007629395	QSARToolbox	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
2.13000011444092	QSARToolbox	0	-1	CCCS[P@](=O)(O)CC	C[CH-][P@@](=O)(O)SCCC	mol9519	CCCSP(=O)(O)CC
1.62000000476837	QSARToolbox	0	-1	CCCS[P@@](=O)(O)c1ccccc1	""	mol11145	CCCSP(=O)(O)c1ccccc1
5.51999998092651	QSARToolbox	1	0	CCCSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,CCCSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+]	CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol35614	CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
5.25	QSARToolbox	0	-1	CCC[Se@@](=O)O	CCC[Se@@](=O)[O-]	mol15853	CCC[Se](=O)O
6.05999994277954	QSARToolbox	1	0	CCCn1cccc2c(=[OH+])cccc1-2	CCCn1cccc2c(=O)cccc1-2	mol35615	CCCn1cccc2c(=O)cccc1-2
7.07999992370606	QSARToolbox	1	0	CCC[n+]1cccc2cc(O)ccc21	CCC[n+]1cccc2cc([O-])ccc21,CC[CH-][n+]1cccc2cc(O)ccc21	mol35616	CCC[n+]1cccc2cc([O-])ccc21
5.13000011444092	QSARToolbox	0	-1	CCC/C=C(\C)C(=O)O	CCC/C=C(\C)C(=O)[O-]	mol10004	CCC/C=C(\C)C(=O)O
4.44000005722046	QSARToolbox	0	-1	CCC/C=C(/C)C(=O)O	CCC/C=C(/C)C(=O)[O-]	mol736	CCC/C=C(/C)C(=O)O
7.98999977111816	QSARToolbox	-1	-2	CCCc1cc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(C(=O)[O-])cc2)ccc1O,CCCc1cc(/N=N/c2ccc(C(=O)O)cc2)ccc1[O-],CCCc1cc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)ccc1[O-]	CCCc1cc(/N=N/c2ccc(C(=O)[O-])cc2)ccc1[O-]	mol35617	CCCc1cc(/N=N/c2ccc(C(=O)O)cc2)ccc1O
8.1899995803833	QSARToolbox	-1	-2	CCCc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],CCCc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O	CCCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol35618	CCCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O
7.96999979019165	QSARToolbox	-1	-2	CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)ccc1O,CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/[NH+]=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-],CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)ccc1[O-]	CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-]	mol35619	CCCc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)ccc1O
8.39999961853027	QSARToolbox	-1	-2	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CCCc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CCCc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol35620	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
4.25	QSARToolbox	1	0	CCCc1ccc(C)n[nH+]1,CCCc1ccc(C)[nH+]n1	CCCc1ccc(C)nn1	mol4043	CCCc1ccc(C)nn1
3.65000009536743	QSARToolbox	2	1	CCCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCCc1ccc([C@@H]2CCC[NH+]2C)cn1,CCCc1ccc([C@@H]2CCCN2C)c[nH+]1	mol35621	CCCc1ccc([C@@H]2CCCN2C)cn1
3.58999991416931	QSARToolbox	1	0	CCCc1ccc[nH+]n1,CCCc1cccn[nH+]1	CCCc1cccnn1	mol4047	CCCc1cccnn1
5.44999980926514	QSARToolbox	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
8.81999969482422	QSARToolbox	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
5.6100001335144	QSARToolbox	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.46000003814697	QSARToolbox	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
2.35999989509583	QSARToolbox	1	0	CCCn1c[nH+]cn1,CCCn1cnc[nH+]1	CCCn1cncn1	mol12429	CCCn1cncn1
1.79999995231628	QSARToolbox	1	0	CCCn1nnnc1[NH3+],CCCn1[nH+]nnc1N,CCCn1nn[nH+]c1N,CCCn1n[nH+]nc1N	CCCn1nnnc1N	mol4306	CCCn1nnnc1N
4.53000020980835	QSARToolbox	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol3382	CC[N+]([O-])(CC)c1ccccc1
8.72000026702881	QSARToolbox	1	0	CCN(C)CCCNC(=[OH+])C=NO,CCN(C)CCCNC(=O)C=[NH+]O,CC[NH+](C)CCCNC(=O)C=NO	CC[NH+](C)CCCNC(=O)C=N[O-],CCN(C)CCCNC(=O)C=NO	mol32451	CCN(C)CCCNC(=O)C=NO
6.5	QSARToolbox	1	0	CC[NH+](C)Cc1ccc(N2CCOCC2)cc1,CCN(C)Cc1ccc([NH+]2CCOCC2)cc1	CCN(C)Cc1ccc(N2CCOCC2)cc1	mol35622	CCN(C)Cc1ccc(N2CCOCC2)cc1
6.69999980926514	QSARToolbox	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
7.09000015258789	QSARToolbox	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
0.72000002861023	QSARToolbox	1	0	CC[NH+](CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	mol35623	CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
1.38999998569489	QSARToolbox	1	0	CC[NH+](CC(F)(F)C(F)F)c1ccccc1	CCN(CC(F)(F)C(F)F)c1ccccc1	mol35624	CCN(CC(F)(F)C(F)F)c1ccccc1
10.9499998092651	QSARToolbox	-1	-2	CCN(CC)C(=O)C(=NO)C(C)=N[O-],CCN(CC)C(=O)C(=N[O-])C(C)=NO	CCN(CC)C(=O)C(=N[O-])C(C)=N[O-]	mol35625	CCN(CC)C(=O)C(=NO)C(C)=NO
11.1999998092651	QSARToolbox	0	-1	CCN(CC)C(=O)N(C)O	CCN(CC)C(=O)N(C)[O-]	mol35626	CCN(CC)C(=O)N(C)O
7.42999982833862	QSARToolbox	1	0	""	""	mol35627	CCN(CC)C(=O)c1cccc(C(=O)N(C)CCCN(CCCN(C)C(=O)c2cccc(C(=O)N(CC)CC)n2)CCCN(C)C(=O)c2cccc(C(=O)N(CC)CC)n2)n1
8.77000045776367	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(C)cc1	mol15249	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1
8.0	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(Cl)cc1	mol15247	CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1
8.13000011444092	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(F)cc1	mol15245	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1
8.35999965667725	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(C)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(C)c1	mol15248	CCN(CC)C(=S)NC(=O)c1cccc(C)c1
8.21000003814697	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(F)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(F)c1	mol15246	CCN(CC)C(=S)NC(=O)c1cccc(F)c1
8.44999980926514	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccccc1	CCN(CC)C(=S)[N-]C(=O)c1ccccc1	mol14449	CCN(CC)C(=S)NC(=O)c1ccccc1
10.0699996948242	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
10.1999998092651	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
4.57999992370606	QSARToolbox	2	1	CC[NH+](CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C,CCN(CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	mol3341	CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C,CCN(CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	CCN(CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C	mol3341	CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
10.6999998092651	QSARToolbox	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
11.8999996185303	QSARToolbox	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
8.1899995803833	QSARToolbox	1	0	CC[NH+](CC)CC(=O)N[C@H]1CCc2ccccc21	CCN(CC)CC(=O)N[C@H]1CCc2ccccc21	mol14933	CCN(CC)CC(=O)NC1CCc2ccccc21
7.98000001907349	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NC1c2ccccc2-c2ccccc21	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21	mol15035	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21
7.19999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NO	CC[NH+](CC)CC(=O)N[O-],CCN(CC)CC(=O)NO	mol9830	CCN(CC)CC(=O)NO
7.78000020980835	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(F)cc1C,CCN(CC)CC(=[OH+])Nc1c(C)cc(F)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(F)cc1C	mol35629	CCN(CC)CC(=O)Nc1c(C)cc(F)cc1C
8.13000011444092	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
8.17000007629395	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
8.14999961853027	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(N)cc1,CC[NH+](CC)CC(=O)Nc1ccc(N)cc1,CCN(CC)CC(=O)Nc1ccc([NH3+])cc1	CCN(CC)CC(=O)Nc1ccc(N)cc1	mol35630	CCN(CC)CC(=O)Nc1ccc(N)cc1
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(N(C)C)cc1,CCN(CC)CC(=[OH+])Nc1ccc(N(C)C)cc1,CCN(CC)CC(=O)Nc1ccc([NH+](C)C)cc1	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1	mol35631	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1
8.22999954223633	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(N(C)C)cc1,CCN(CC)CC(=[OH+])Nc1ccc(N(C)C)cc1,CCN(CC)CC(=O)Nc1ccc([NH+](C)C)cc1	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1	mol35631	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1
8.0	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.02999973297119	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.11999988555908	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.10000038146973	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
7.80000019073486	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
9.85000038146973	QSARToolbox	1	0	C=CC[C@@](C)(C[NH+](CC)CC)OC(C)=O	C=CC[C@@](C)(CN(CC)CC)OC(C)=O	mol14282	C=CCC(C)(CN(CC)CC)OC(C)=O
9.71000003814697	QSARToolbox	1	0	C=CC[C@](C)(O)C[NH+](CC)CC	C=CC[C@](C)(O)CN(CC)CC	mol12892	C=CCC(C)(O)CN(CC)CC
10.9799995422363	QSARToolbox	0	-1	CCN(CC)CC(C)=NO,CC[NH+](CC)CC(C)=N[O-]	CCN(CC)CC(C)=N[O-]	mol13112	CCN(CC)CC(C)=NO
7.09999990463257	QSARToolbox	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.05999994277954	QSARToolbox	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.14999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(=O)NO	CC[NH+](CC)CCC(=O)N[O-],CCN(CC)CCC(=O)NO	mol10273	CCN(CC)CCC(=O)NO
10.0900001525879	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+](CC)CC	C=CC(=O)NC(C)(C)CCN(CC)CC	mol14279	C=CC(=O)NC(C)(C)CCN(CC)CC
2.5	QSARToolbox	0	-1	CC[NH+](CC)CCC(O)(P(=O)([O-])O)P(=O)(O)O,CC[NH+](CC)CCC([O-])(P(=O)(O)O)P(=O)(O)O,CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O	CC[NH+](CC)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CCN(CC)CCC([O-])(P(=O)(O)O)P(=O)(O)O,CC[NH+](CC)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC[NH+](CC)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,CCN(CC)CCC(O)(P(=O)([O-])O)P(=O)(O)O	mol35632	CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O
7.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)c[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12	mol4384	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12
10.1800003051758	QSARToolbox	1	0	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
8.09000015258789	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
1.14999997615814	QSARToolbox	3	2	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.11999988555908	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.72999954223633	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
10.25	QSARToolbox	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.85000038146973	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.02999973297119	QSARToolbox	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.28999996185303	QSARToolbox	2	1	CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.1899995803833	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.17000007629395	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCCC[NH+](CCCl)CCCl	CC[NH+](CC)CCCCCN(CCCl)CCCl,CCN(CC)CCCCC[NH+](CCCl)CCCl	mol35633	CCN(CC)CCCCCN(CCCl)CCCl
8.09000015258789	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0600004196167	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCC[NH+](CCCl)CCCl	CC[NH+](CC)CCCCN(CCCl)CCCl,CCN(CC)CCCC[NH+](CCCl)CCCl	mol35634	CCN(CC)CCCCN(CCCl)CCCl
7.98999977111816	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.96000003814697	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.25	QSARToolbox	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCC[NH+](CCCl)CCCl	CCN(CC)CCC[NH+](CCCl)CCCl,CC[NH+](CC)CCCN(CCCl)CCCl	mol35635	CCN(CC)CCCN(CCCl)CCCl
8.75	QSARToolbox	1	0	CCN(CC)CCCNC(=[OH+])C=NO,CCN(CC)CCCNC(=O)C=[NH+]O,CC[NH+](CC)CCCNC(=O)C=NO	CCN(CC)CCCNC(=O)C=NO,CC[NH+](CC)CCCNC(=O)C=N[O-]	mol32477	CCN(CC)CCCNC(=O)C=NO
7.78999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78000020980835	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.0	QSARToolbox	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
5.40000009536743	QSARToolbox	3	2	CC[NH+](CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C	CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CC[NH+](CC)CCCNc1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CCN(CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CCN(CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1cnccc1n3C	mol35636	CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C
2.79999995231628	QSARToolbox	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.54999995231628	QSARToolbox	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O	CC[NH+](CC)CCN=C(c1ccccc1O)c1ccccc1O,CC[NH+](CC)CC[NH+]=C(c1ccccc1[O-])c1ccccc1O,CCN(CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O	mol35637	CCN(CC)CCN=C(c1ccccc1O)c1ccccc1O
9.36999988555908	QSARToolbox	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
7.30999994277954	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.5	QSARToolbox	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH3+])n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH3+])n1,CCN(CC)CCNc1cc(C)[nH+]c(N)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH3+])[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(N)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1,CC[NH+](CC)CCNc1cc(C)nc(N)[nH+]1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
1.89999997615814	QSARToolbox	3	2	CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
6.59999990463257	QSARToolbox	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
5.5	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
8.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
7.90000009536743	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
6.84999990463257	QSARToolbox	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.59999990463257	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1[nH+]c(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
4.05000019073486	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
7.90000009536743	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)[nH+]c(C)c1C,CC[NH+](CC)CCNc1nc([NH3+])nc(C)c1C,CC[NH+](CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc([NH3+])nc(C)c1C,CCN(CC)CCNc1[nH+]c([NH3+])nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1nc([NH3+])[nH+]c(C)c1C,CC[NH+](CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CC[NH2+]c1[nH+]c(N)nc(C)c1C	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
8.97000026702881	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)NC1CCCCC1,CCN(CC)CCOC(=[OH+])NC1CCCCC1	CCN(CC)CCOC(=O)NC1CCCCC1	mol35638	CCN(CC)CCOC(=O)NC1CCCCC1
8.85000038146973	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc(C)cc1,CC[NH+](CC)CCOC(=O)Nc1ccc(C)cc1	CCN(CC)CCOC(=O)Nc1ccc(C)cc1	mol35639	CCN(CC)CCOC(=O)Nc1ccc(C)cc1
8.81999969482422	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccc(C)cc1C,CCN(CC)CCOC(=[OH+])Nc1ccc(C)cc1C	CCN(CC)CCOC(=O)Nc1ccc(C)cc1C	mol35640	CCN(CC)CCOC(=O)Nc1ccc(C)cc1C
8.8100004196167	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc(OC)cc1,CC[NH+](CC)CCOC(=O)Nc1ccc(OC)cc1	CCN(CC)CCOC(=O)Nc1ccc(OC)cc1	mol35641	CCN(CC)CCOC(=O)Nc1ccc(OC)cc1
8.84000015258789	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1cccc(C)c1,CCN(CC)CCOC(=[OH+])Nc1cccc(C)c1	CCN(CC)CCOC(=O)Nc1cccc(C)c1	mol35642	CCN(CC)CCOC(=O)Nc1cccc(C)c1
8.77000045776367	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1cccc(OC)c1,CC[NH+](CC)CCOC(=O)Nc1cccc(OC)c1	CCN(CC)CCOC(=O)Nc1cccc(OC)c1	mol35643	CCN(CC)CCOC(=O)Nc1cccc(OC)c1
8.8100004196167	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccccc1C,CCN(CC)CCOC(=[OH+])Nc1ccccc1C	CCN(CC)CCOC(=O)Nc1ccccc1C	mol35644	CCN(CC)CCOC(=O)Nc1ccccc1C
8.84000015258789	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccccc1OC,CC[NH+](CC)CCOC(=O)Nc1ccccc1OC	CCN(CC)CCOC(=O)Nc1ccccc1OC	mol35645	CCN(CC)CCOC(=O)Nc1ccccc1OC
8.52000045776367	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1,CCN(CC)CCOC(=[OH+])c1cc(OC)c(OC)c(OC)c1	CCN(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1	mol35646	CCN(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1
6.07999992370606	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Br)cc1	CCN(CC)CCOC(=O)c1ccc(Br)cc1	mol1127	CCN(CC)CCOC(=O)c1ccc(Br)cc1
6.11999988555908	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1	CCN(CC)CCOC(=O)c1ccc(Cl)cc1	mol1128	CCN(CC)CCOC(=O)c1ccc(Cl)cc1
7.51999998092651	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc2ccccc2c1	CCN(CC)CCOC(=O)c1ccc2ccccc2c1	mol14752	CCN(CC)CCOC(=O)c1ccc2ccccc2c1
8.42000007629395	QSARToolbox	1	0	CC[NH+](CC)CCOc1ccccc1C(=O)NO	CC[NH+](CC)CCOc1ccccc1C(=O)N[O-],CCN(CC)CCOc1ccccc1C(=O)NO	mol11888	CCN(CC)CCOc1ccccc1C(=O)NO
5.8899998664856	QSARToolbox	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
5.17000007629395	QSARToolbox	1	0	CC[NH+](CC)CCSCC(C)C	CCN(CC)CCSCC(C)C	mol12882	CCN(CC)CCSCC(C)C
6.30000019073486	QSARToolbox	1	0	CCN(CC)CP(=[OH+])(OC)OC,CC[NH+](CC)CP(=O)(OC)OC	CCN(CC)CP(=O)(OC)OC	mol35647	CCN(CC)CP(=O)(OC)OC
13.039999961853	QSARToolbox	-1	-2	CCN(CC)Cc1c([O-])c(O)c(CN(CC)CC)c2ccccc12,CCN(CC)Cc1c([O-])c([O-])c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c([O-])c([O-])c(CN(CC)CC)c2ccccc12	mol35648	CCN(CC)Cc1c(O)c(O)c(CN(CC)CC)c2ccccc12
7.5	QSARToolbox	1	0	CC[NH+](CC)Cc1c(O)cccc1Cl	CCN(CC)Cc1c(O)cccc1Cl,CC[NH+](CC)Cc1c([O-])cccc1Cl	mol13293	CCN(CC)Cc1c(O)cccc1Cl
7.59999990463257	QSARToolbox	1	0	CCN(CC)Cc1c2ccccc2c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12	mol35649	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12
7.90000009536743	QSARToolbox	1	0	CCN(CC)Cc1c2ccccc2c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12	mol35649	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12
7.90000009536743	QSARToolbox	1	0	CC[NH+](CC)Cc1c2ccccc2c(Cl)c2ccccc12	CCN(CC)Cc1c2ccccc2c(Cl)c2ccccc12	mol35650	CCN(CC)Cc1c2ccccc2c(Cl)c2ccccc12
9.77999973297119	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
10.7200002670288	QSARToolbox	0	-1	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	CCN(CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
8.28999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
10.289999961853	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
11.210000038147	QSARToolbox	0	-1	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	CCN(CC)Cc1cc(C)ccc1[O-]	mol13280	CCN(CC)Cc1cc(C)ccc1O
9.5	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
5.94999980926514	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1O	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
9.92000007629395	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.75	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.1700000762939	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.7399997711182	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.76999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
8.25	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
10.539999961853	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
11.0699996948242	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.0	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
10.4899997711182	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
11.1499996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.4399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
2.8199999332428	QSARToolbox	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
5.75	QSARToolbox	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1O	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1[O-],CCN(CC)Cc1cc([N+](=O)[O-])ccc1O	mol14453	CCN(CC)Cc1cc([N+](=O)[O-])ccc1O
6.46000003814697	QSARToolbox	2	1	CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O	CCN(CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O,CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1[O-]	mol35651	CCN(CC)Cc1ccc(CN(CC)CC)c(O)c1O
7.26000022888184	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(F)c1O	CC[NH+](CC)Cc1cccc(F)c1[O-],CCN(CC)Cc1cccc(F)c1O	mol13292	CCN(CC)Cc1cccc(F)c1O
2.20000004768372	QSARToolbox	2	1	CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
10.6000003814697	QSARToolbox	1	0	CCN(CC)/[NH+]=C(\C)N,CC[NH+](CC)/N=C(\C)N	CCN(CC)/N=C(\C)N	mol13523	CCN(CC)/N=C(\C)N
6.98000001907349	QSARToolbox	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
2.96000003814697	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1ccccc1C(=O)[O-],CCN(CC)S(=O)(=O)c1ccccc1C(=O)O	CCN(CC)S(=O)(=O)c1ccccc1C(=O)[O-]	mol15255	CCN(CC)S(=O)(=O)c1ccccc1C(=O)O
2.76999998092651	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O,CC[NH+](CC)S(=O)(=O)c1ccsc1C(=O)[O-]	CCN(CC)S(=O)(=O)c1ccsc1C(=O)[O-]	mol14457	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O
9.90999984741211	QSARToolbox	1	0	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	CCN(CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
5.76000022888184	QSARToolbox	2	1	CC[NH+](CC)[C@H]1CCC[C@@H]1[NH+](C)C	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
11.1000003814697	QSARToolbox	0	-1	CCN(CC)c1cc([NH+](CC)CC)ccc1[P@](=O)([O-])OC,CCN(CC)c1ccc([P@](=O)(O)OC)c(N(CC)CC)c1,CCN(CC)c1ccc([P@](=O)([O-])OC)c([NH+](CC)CC)c1	CCN(CC)c1ccc([P@](=O)([O-])OC)c(N(CC)CC)c1	mol35654	CCN(CC)c1ccc(P(=O)(O)OC)c(N(CC)CC)c1
7.90000009536743	QSARToolbox	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
4.40000009536743	QSARToolbox	2	1	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=[OH+])c5ccc6ccccc6c5)ccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1	mol35655	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1
2.09999990463257	QSARToolbox	2	1	CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CCN(CC)c1ccc2nc3c(C(N)=[OH+])cc(O)c(O)c3[o+]c2c1	CCN(CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c([O-])c3[o+]c2c1	mol35656	CCN(CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1
7.40999984741211	QSARToolbox	1	0	CCN(CC)c1cccc[nH+]1,CC[NH+](CC)c1ccccn1	CCN(CC)c1ccccn1	mol16727	CCN(CC)c1ccccn1
8.38000011444092	QSARToolbox	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
7.71999979019165	QSARToolbox	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
5.80999994277954	QSARToolbox	1	0	CC[NH+](CC)c1nc(-c2ccccc2)nc2c(OC)cccc12,CCN(CC)c1nc(-c2ccccc2)[nH+]c2c(OC)cccc12,CCN(CC)c1[nH+]c(-c2ccccc2)nc2c(OC)cccc12	CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12	mol26343	CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12
4.71000003814697	QSARToolbox	1	0	CCN(CC)c1nc[nH+]c2[nH]ncc12,CCN(CC)c1ncnc2[nH][nH+]cc12,CCN(CC)c1[nH+]cnc2[nH]ncc12,CC[NH+](CC)c1ncnc2[nH]ncc12	CCN(CC)c1ncnc2[nH]ncc12	mol4940	CCN(CC)c1ncnc2[nH]ncc12
6.32999992370606	QSARToolbox	0	-1	CCN(CC)c1nnn[nH]1	CCN(CC)c1nnn[n-]1	mol13087	CCN(CC)c1nnn[nH]1
4.59999990463257	QSARToolbox	0	-1	CCN(CCC(=O)O)CCC(=O)O,CC[NH+](CCC(=O)[O-])CCC(=O)O	CC[NH+](CCC(=O)[O-])CCC(=O)[O-],CCN(CCC(=O)[O-])CCC(=O)O	mol35657	CCN(CCC(=O)O)CCC(=O)O
8.46000003814697	QSARToolbox	1	0	CCN(CCCNC(=O)C=[NH+]O)Cc1ccccc1,CCN(CCCNC(=[OH+])C=NO)Cc1ccccc1,CC[NH+](CCCNC(=O)C=NO)Cc1ccccc1	CCN(CCCNC(=O)C=NO)Cc1ccccc1,CC[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1	mol35658	CCN(CCCNC(=O)C=NO)Cc1ccccc1
8.44999980926514	QSARToolbox	1	0	CCN(CCN)c1ccc(Cc2ccc(N(CC)CC[NH3+])cc2)cc1,CCN(CCN)c1ccc(Cc2ccc([NH+](CC)CCN)cc2)cc1	CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1	mol35659	CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1
8.5	QSARToolbox	1	0	CC[NH+](CCN)c1ccccc1,CCN(CC[NH3+])c1ccccc1	CCN(CCN)c1ccccc1	mol35660	CCN(CCN)c1ccccc1
8.89999961853027	QSARToolbox	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
4.90000009536743	QSARToolbox	-2	-3	CC[NH+](Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc([NH2+]c3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)O)cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)O)ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc([NH3+])cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)[NH+](c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1[NH2+]2	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2	mol35661	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)O)cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)O)ccc1N2
3.5	QSARToolbox	-1	-2	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([NH2+]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc([NH3+])cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CC[NH+](Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2[nH+]c3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1	mol35662	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1
2.96000003814697	QSARToolbox	1	0	CCN(N)P(=[OH+])(c1ccccc1)c1ccccc1,CCN([NH3+])P(=O)(c1ccccc1)c1ccccc1	CCN(N)P(=O)(c1ccccc1)c1ccccc1	mol35663	CCN(N)P(=O)(c1ccccc1)c1ccccc1
8.02000045776367	QSARToolbox	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
8.19999980926514	QSARToolbox	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
2.85999989509583	QSARToolbox	0	-1	CCN(c1nnn[nH]1)[N+](=O)[O-]	CCN(c1nnn[n-]1)[N+](=O)[O-]	mol14186	CCN(c1nnn[nH]1)[N+](=O)[O-]
12.2200002670288	QSARToolbox	-1	-2	CCN1C(=O)[N-]C(=O)C[C@@H]1C(=O)O,CCN1C(=O)NC(=O)C[C@@H]1C(=O)[O-]	CCN1C(=O)[N-]C(=O)C[C@@H]1C(=O)[O-]	mol35664	CCN1C(=O)NC(=O)CC1C(=O)O
9.72000026702881	QSARToolbox	-1	-2	CCN1C(=O)NC(=O)[C@@H]1CC(=O)[O-],CCN1C(=O)[N-]C(=O)[C@@H]1CC(=O)O	CCN1C(=O)[N-]C(=O)[C@@H]1CC(=O)[O-]	mol35665	CCN1C(=O)NC(=O)C1CC(=O)O
8.68000030517578	QSARToolbox	1	0	CC[NH+]1CC(O[Si](C)(C)C)C1	CCN1CC(O[Si](C)(C)C)C1	mol14253	CCN1CC(O[Si](C)(C)C)C1
7.80000019073486	QSARToolbox	1	0	CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1,CCN1CC[NH+](c2cccc(C(F)(F)F)c2)CC1	CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol35666	CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
7.78999996185303	QSARToolbox	1	0	CC[NH+]1CCN(c2cccc3ccoc23)CC1,CCN1CC[NH+](c2cccc3ccoc23)CC1	CCN1CCN(c2cccc3ccoc23)CC1	mol35667	CCN1CCN(c2cccc3ccoc23)CC1
7.69999980926514	QSARToolbox	1	0	CCN1CC[NH+](c2ccccc2)CC1,CC[NH+]1CCN(c2ccccc2)CC1	CCN1CCN(c2ccccc2)CC1	mol24613	CCN1CCN(c2ccccc2)CC1
8.09000015258789	QSARToolbox	1	0	CCN1CC[NH+](c2ccccc2OC)CC1,CC[NH+]1CCN(c2ccccc2OC)CC1	CCN1CCN(c2ccccc2OC)CC1	mol24643	CCN1CCN(c2ccccc2OC)CC1
7.69999980926514	QSARToolbox	1	0	CC[NH+]1CCN(c2ncccn2)CC1,CCN1CCN(c2nccc[nH+]2)CC1,CCN1CC[NH+](c2ncccn2)CC1	CCN1CCN(c2ncccn2)CC1	mol24615	CCN1CCN(c2ncccn2)CC1
3.79999995231628	QSARToolbox	1	0	CCN1CCNc2c(C)nc(Cl)[nH+]c21,CC[NH+]1CCNc2c(C)nc(Cl)nc21,CCN1CC[NH2+]c2c(C)nc(Cl)nc21,CCN1CCNc2c1nc(Cl)[nH+]c2C	CCN1CCNc2c(C)nc(Cl)nc21	mol4750	CCN1CCNc2c(C)nc(Cl)nc21
10.7799997329712	QSARToolbox	1	0	CC[NH+]1CCOCCN(C)CCOCCN(C)CCOCC1,CCN1CCOCCN(C)CCOCC[NH+](C)CCOCC1	CCN1CCOCCN(C)CCOCCN(C)CCOCC1	mol35668	CCN1CCOCCN(C)CCOCCN(C)CCOCC1
9.42000007629395	QSARToolbox	0	-1	CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C,CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	CCN1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C	mol35669	CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
8.51000022888184	QSARToolbox	1	0	CC[NH+]1CCc2ccccc2C1	CCN1CCc2ccccc2C1	mol24571	CCN1CCc2ccccc2C1
7.0	QSARToolbox	1	0	CC[NH+]1CCc2onc(OC)c2C1,CCN1CCc2o[nH+]c(OC)c2C1	CCN1CCc2onc(OC)c2C1	mol20585	CCN1CCc2onc(OC)c2C1
10.6800003051758	QSARToolbox	1	0	CC[NH+]1[C@H](C)CCC[C@@H]1C	CCN1[C@H](C)CCC[C@@H]1C	mol24525	CCN1[C@H](C)CCC[C@@H]1C
5.42999982833862	QSARToolbox	1	0	CC[NH+]1[C@H](C)[C@@H]1C	CCN1[C@H](C)[C@@H]1C	mol1230	CCN1[C@H](C)[C@@H]1C
9.89999961853027	QSARToolbox	0	-1	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)[C@@]21O	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)[C@@]21[O-]	mol35672	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)C21O
11.8000001907349	QSARToolbox	0	-1	CCN=C(N)C(=O)O,CC[NH+]=C(N)C(=O)[O-]	CCN=C(N)C(=O)[O-],CCN=C([NH-])C(=O)O	mol35673	CCN=C(N)C(=O)O
3.07999992370605	QSARToolbox	2	1	CC[NH+]=C(N)NC(N)=[NH2+]	CCN=C(N)NC(N)=[NH2+],CC[NH+]=C(N)NC(=N)N	mol33217	CCN=C(N)NC(=N)N
8.60000038146973	QSARToolbox	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
2.40000009536743	QSARToolbox	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
11.5100002288818	QSARToolbox	-2	-3	CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O,CCNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,CCNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-]	CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O	mol35675	CCNC(=S)N/N=C/c1c(CO)cnc(C)c1O
12.1300001144409	QSARToolbox	1	0	CC/N=C1\C=C([NH2+]CC)CC(C)(C)C1,CCNC1=C/C(=[NH+]\CC)CC(C)(C)C1	CC/N=C1\C=C(NCC)CC(C)(C)C1	mol35676	CC/N=C1\C=C(NCC)CC(C)(C)C1
2.49000000953674	QSARToolbox	0	-1	CC[NH2+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,CCNCCC(O)(P(=O)(O)O)P(=O)(O)O,CC[NH2+]CCC([O-])(P(=O)(O)O)P(=O)(O)O	CC[NH2+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CC[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC[NH2+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,CCNCCC([O-])(P(=O)(O)O)P(=O)(O)O,CCNCCC(O)(P(=O)([O-])O)P(=O)(O)O	mol35677	CCNCCC(O)(P(=O)(O)O)P(=O)(O)O
3.60999989509583	QSARToolbox	1	0	CC[NH2+]CCC(=O)O	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	mol12494	CCNCCC(=O)O
4.21000003814697	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccccc2)cc1	mol15399	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
3.65000009536743	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)O)cc1	mol35678	Cc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)O)cc1
3.90000009536743	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)O)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	mol35679	Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1
11.1999998092651	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)[N-]CCC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CCC(=O)[O-])cc1	mol14459	Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1
2.15000009536743	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)O)CC(=O)O)cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
2.97000002861023	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1	mol35680	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1
3.00999999046326	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1	mol35681	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1
3.03999996185303	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1	mol35682	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1
3.0	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NN[P@@](=[OH+])(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)[NH2+]N[P@@](=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@@](=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1	mol35683	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1
3.07999992370605	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccccc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1	mol35684	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccccc2)N(CCCl)CCCl)cc1
9.09000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CC[NH+]2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CCN2CC3)cc1	mol24678	Cc1ccc(S(=O)(=O)OCC2CC3CCN2CC3)cc1
9.77999973297119	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2C[NH+]3CCC2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CN3CCC2CC3)cc1	mol24680	Cc1ccc(S(=O)(=O)OCC2CN3CCC2CC3)cc1
9.60000038146973	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3ccc([O-])cc23)cc1,Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)[O-])cc3ccc(O)cc23)cc1	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)[O-])cc3ccc([O-])cc23)cc1	mol35685	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3ccc(O)cc23)cc1
8.69999980926514	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)cc([O-])c3c2)cc1,Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])cc(O)c3c2)cc1	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])cc([O-])c3c2)cc1	mol35686	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)cc1
3.42000007629395	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1,Cc1ccc(S(=O)(=O)c2ccc([NH3+])cc2C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)[O-])cc1	mol35687	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1
2.05999994277954	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol35688	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
2.74000000953674	QSARToolbox	0	-1	Cc1ccc([S@@+]([O-])CC(=O)O)cc1	Cc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11026	Cc1ccc([S+]([O-])CC(=O)O)cc1
5.8899998664856	QSARToolbox	2	1	C[N+]12CN3C[NH+](CP(C3)C1)C2	C[N+]12CN3CN(CP(C3)C1)C2	mol35689	C[N+]12CN3CN(CP(C3)C1)C2
3.29999995231628	QSARToolbox	1	0	C[S+](C)c1ccc(C(=O)O)cc1	C[S+](C)c1ccc(C(=O)[O-])cc1	mol11048	C[S+](C)c1ccc(C(=O)O)cc1
3.20000004768372	QSARToolbox	1	0	C[S+](C)c1cccc(C(=O)O)c1	C[S+](C)c1cccc(C(=O)[O-])c1	mol11047	C[S+](C)c1cccc(C(=O)O)c1
6.90000009536743	QSARToolbox	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
4.59999990463257	QSARToolbox	0	-1	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13719	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
4.88000011444092	QSARToolbox	0	-1	Cc1ccc([Se@](=O)O)cc1	Cc1ccc([Se@](=O)[O-])cc1	mol10191	Cc1ccc([Se](=O)O)cc1
11.4799995422363	QSARToolbox	0	-1	Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	Cc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35691	Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
1.96000003814697	QSARToolbox	0	-1	Cc1ccc(/C=C/C(=O)C(=O)O)cc1	Cc1ccc(/C=C/C(=O)C(=O)[O-])cc1	mol13207	Cc1ccc(/C=C/C(=O)C(=O)O)cc1
8.80000019073486	QSARToolbox	0	-1	Cc1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(/C=N/[N-]C(=N)N[N+](=O)[O-])cc1,Cc1ccc(/C=N/NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc(/C=N/NC(=[N-])N[N+](=O)[O-])cc1	mol35692	Cc1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1
10.9399995803833	QSARToolbox	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
11.0500001907349	QSARToolbox	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
8.60999965667725	QSARToolbox	0	-1	Cc1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,Cc1ccc(/N=N/c2ccc(O)cc2)cc1,Cc1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	Cc1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30667	Cc1ccc(/N=N/c2ccc(O)cc2)cc1
2.82999992370605	QSARToolbox	1	0	Cc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1C,Cc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1C	Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1C,Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1C	mol35693	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1C
8.5	QSARToolbox	-1	-2	Cc1ccc([N+](=O)[O-])cc1/N=N/C([O-])=N\Nc1cc([N+](=O)[O-])ccc1C,Cc1ccc([N+](=O)[O-])cc1/N=N/C(O)=N\[N-]c1cc([N+](=O)[O-])ccc1C	Cc1ccc([N+](=O)[O-])cc1/N=N/C([O-])=N\[N-]c1cc([N+](=O)[O-])ccc1C	mol35694	Cc1ccc([N+](=O)[O-])cc1/N=N/C(O)=NNc1cc([N+](=O)[O-])ccc1C
6.09999990463257	QSARToolbox	1	0	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=[OH+],Cc1ccc2c(c1)C(=[OH+])N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O,Cc1ccc2c(c1)C(=O)N(CCN1CC[NH+](c3cccc4c3OCCO4)CC1)C2=O,Cc1ccc2c(c1)C(=O)N(CC[NH+]1CCN(c3cccc4c3OCCO4)CC1)C2=O	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O	mol35695	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O
10.5600004196167	QSARToolbox	-1	-2	Cc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O,Cc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],Cc1ccc2c(c1)O[C-](O)C(=O)N2O	Cc1ccc2c(c1)O[C-](O)C(=O)N2[O-],Cc1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],Cc1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol35697	Cc1ccc2c(c1)OC(O)C(=O)N2O
4.0	QSARToolbox	1	0	CC1=Nc2ccc(C)cc2[NH+]=C(C)C1,CC1=Nc2cc(C)ccc2[NH+]=C(C)C1	CC1=Nc2ccc(C)cc2N=C(C)C1	mol13373	CC1=Nc2ccc(C)cc2N=C(C)C1
12.4399995803833	QSARToolbox	0	-1	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35698	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.3899998664856	QSARToolbox	1	0	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,Cc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol35698	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.70000004768372	QSARToolbox	2	1	Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\NCC(=[OH+])N2,Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\[NH2+]CC(=O)N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\[NH2+]CC(=[OH+])N2	Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\NCC(=O)N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\NCC(=[OH+])N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\[NH2+]CC(=O)N2	mol35699	Cc1ccc2c(c1)/C(c1ccccc1)=N\NCC(=O)N2
2.02999997138977	QSARToolbox	2	1	Cc1ccc2c(c1)[NH2+]CC[NH2+]2	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	mol4682	Cc1ccc2c(c1)NCCN2
9.19999980926514	QSARToolbox	-1	-2	Cc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1	Cc1ccc2[n-]c(C)c(C3(c4c(C)[n-]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1	mol35700	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1
9.69999980926514	QSARToolbox	0	-1	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1	Cc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1	mol35701	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1
11.5	QSARToolbox	0	-1	Cc1ccc2[nH]c(CO)nc2c1	Cc1ccc2[n-]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
6.76000022888184	QSARToolbox	2	1	Cc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1,Cc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1	Cc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Cc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol35702	Cc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.26999998092651	QSARToolbox	2	1	Cc1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,Cc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1	Cc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,Cc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	mol35703	Cc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
4.59999990463257	QSARToolbox	1	0	Cc1ccc2[nH]cc(C[C@@H](N)C(O)=[OH+])c2c1,Cc1ccc2[nH]cc(C[C@@H]([NH3+])C(=O)O)c2c1	Cc1ccc2[nH]cc(C[C@@H]([NH3+])C(=O)[O-])c2c1,Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1	mol35704	Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
6.71999979019165	QSARToolbox	1	0	Cc1ccc2c(C)[nH+]c(C)cc2c1	Cc1ccc2c(C)nc(C)cc2c1	mol35705	Cc1ccc2c(C)nc(C)cc2c1
6.23999977111816	QSARToolbox	1	0	Cc1ccc2c(c1)c1c3c([nH+]ccn32)CCC1	Cc1ccc2c(c1)c1c3c(nccn32)CCC1	mol15132	Cc1ccc2c(c1)c1c3c(nccn32)CCC1
5.46999979019165	QSARToolbox	1	0	Cc1ccc2c(-c3ccccc3)[nH+]c(C)cc2c1	Cc1ccc2c(-c3ccccc3)nc(C)cc2c1	mol35706	Cc1ccc2c(-c3ccccc3)nc(C)cc2c1
5.28000020980835	QSARToolbox	1	0	Cc1ccc2cc(C)[nH+]c(-c3ccccc3)c2c1	Cc1ccc2cc(C)nc(-c3ccccc3)c2c1	mol35707	Cc1ccc2cc(C)nc(-c3ccccc3)c2c1
6.67000007629395	QSARToolbox	1	0	Cc1ccc2cc(C)[nH+]c(C)c2c1	Cc1ccc2cc(C)nc(C)c2c1	mol35708	Cc1ccc2cc(C)nc(C)c2c1
1.6599999666214	QSARToolbox	1	0	Cc1ccc2cc(O)ccc2[n+]1O	Cc1ccc2cc(O)ccc2[n+]1[O-],Cc1ccc2cc([O-])ccc2[n+]1O	mol26065	Cc1ccc2cc(O)ccc2[n+]1[O-]
5.01000022888184	QSARToolbox	1	0	Cc1ccc2cc(O)ccc2[nH+]1	Cc1ccc2cc([O-])ccc2[nH+]1,Cc1ccc2cc(O)ccc2n1	mol35709	Cc1ccc2cc(O)ccc2n1
5.30000019073486	QSARToolbox	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.42000007629395	QSARToolbox	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
4.17000007629395	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol4533	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
4.32000017166138	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol4514	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
8.56999969482422	QSARToolbox	1	0	Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1	mol15133	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
8.80000019073486	QSARToolbox	1	0	Nc1nc([NH3+])nc(NCc2ccccc2)n1,Nc1nc(N)[nH+]c(NCc2ccccc2)n1,Nc1nc(NCc2ccccc2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]Cc2ccccc2)n1	Nc1nc(N)nc(NCc2ccccc2)n1	mol35710	Nc1nc(N)nc(NCc2ccccc2)n1
9.35000038146973	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
9.31999969482422	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
8.89000034332275	QSARToolbox	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
8.65999984741211	QSARToolbox	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
8.81999969482422	QSARToolbox	1	0	Nc1nc(NCCO)nc(NCCO)[nH+]1,Nc1nc(NCCO)[nH+]c(NCCO)n1,Nc1nc(NCCO)nc([NH2+]CCO)n1,[NH3+]c1nc(NCCO)nc(NCCO)n1	Nc1nc(NCCO)nc(NCCO)n1	mol4263	Nc1nc(NCCO)nc(NCCO)n1
3.15000009536743	QSARToolbox	1	0	Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)C2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1	mol14845	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1
3.96000003814697	QSARToolbox	1	0	Nc1nc(-c2cccc[nH+]2)cs1,[NH3+]c1nc(-c2ccccn2)cs1,Nc1[nH+]c(-c2ccccn2)cs1	Nc1nc(-c2ccccn2)cs1	mol35712	Nc1nc(-c2ccccn2)cs1
1.53999996185303	QSARToolbox	2	1	[NH3+]c1nc(-c2cc[nH+]cc2)cs1,[NH3+]c1[nH+]c(-c2ccncc2)cs1,Nc1[nH+]c(-c2cc[nH+]cc2)cs1	Nc1[nH+]c(-c2ccncc2)cs1,[NH3+]c1nc(-c2ccncc2)cs1,Nc1nc(-c2cc[nH+]cc2)cs1	mol35713	Nc1nc(-c2ccncc2)cs1
8.85000038146973	QSARToolbox	1	0	[NH3+]c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)[nH+]1,Nc1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,Nc1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4260	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
7.69000005722046	QSARToolbox	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
4.69999980926514	QSARToolbox	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
5.57000017166138	QSARToolbox	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
4.67999982833862	QSARToolbox	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
9.35999965667725	QSARToolbox	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
3.60999989509583	QSARToolbox	1	0	[NH3+]c1ncc(Br)s1,Nc1[nH+]cc(Br)s1	Nc1ncc(Br)s1	mol16026	Nc1ncc(Br)s1
7.1100001335144	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Cc1cc2c(cc1Br)OCO2,Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)[nH+]1,Nc1nc(N)c(Cc2cc3c(cc2Br)OCO3)c[nH+]1,Nc1ncc(Cc2cc3c(cc2Br)OCO3)c([NH3+])n1	Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1	mol35714	Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1
4.15999984741211	QSARToolbox	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1ncc(S(=O)(=O)c2ccccc2)s1,Nc1[nH+]cc(S(=O)(=O)c2ccccc2)s1	Nc1ncc(S(=O)(=O)c2ccccc2)s1	mol15722	Nc1ncc(S(=O)(=O)c2ccccc2)s1
3.98000001907349	QSARToolbox	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
4.78000020980835	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82000017166138	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.75	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.80999994277954	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.3899998664856	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.28999996185303	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.21999979019165	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.19999980926514	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
5.80000019073486	QSARToolbox	1	0	[NH3+]c1nc[nH+]c2[nH]c([O-])nc12,Nc1ncnc2[nH]c(O)[nH+]c12,Nc1[nH+]c[nH+]c2[nH]c([O-])nc12,Nc1[nH+]cnc2[nH]c(O)nc12,[NH3+]c1[nH+]cnc2[nH]c([O-])nc12,[NH3+]c1ncnc2[nH]c(O)nc12,Nc1nc[nH+]c2[nH]c(O)nc12,Nc1ncnc2[nH]c([OH2+])nc12	[NH3+]c1ncnc2[nH]c([O-])nc12,Nc1nc[nH+]c2[nH]c([O-])nc12,Nc1ncnc2[nH]c(O)nc12,Nc1[nH+]cnc2[nH]c([O-])nc12	mol35715	Nc1ncnc2[nH]c(O)nc12
4.28999996185303	QSARToolbox	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO
6.84000015258789	QSARToolbox	-1	-2	[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)([O-])O,[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,[NH-]c1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](C[O-])O[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)([O-])O	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
5.30000019073486	QSARToolbox	0	-1	Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
3.82999992370605	QSARToolbox	-1	-2	[NH3+]c1nc[nH+]c2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1nc(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]c(Br)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](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3.90000009536743	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1	[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O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3.94000005722046	QSARToolbox	0	-1	[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O	mol35721	Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
3.89000010490417	QSARToolbox	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
3.01999998092651	QSARToolbox	1	0	Nc1nc[nH+]cc1[NH2+]CC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,[NH3+]c1[nH+]cncc1NCC(=O)[O-],Nc1[nH+]cncc1NCC(=O)O,Nc1[nH+]cncc1[NH2+]CC(=O)[O-],[NH3+]c1nc[nH+]cc1NCC(=O)[O-],[NH3+]c1ncncc1[NH2+]CC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)O,Nc1[nH+]c[nH+]cc1NCC(=O)[O-]	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
0.779999971389771	QSARToolbox	1	0	Nc1[nH+]nnn1-c1ccc(Cl)cc1,Nc1n[nH+]nn1-c1ccc(Cl)cc1,[NH3+]c1nnnn1-c1ccc(Cl)cc1,Nc1nn[nH+]n1-c1ccc(Cl)cc1	Nc1nnnn1-c1ccc(Cl)cc1	mol4299	Nc1nnnn1-c1ccc(Cl)cc1
0.340000003576279	QSARToolbox	1	0	[NH3+]c1nnnn1-c1ccc([N+](=O)[O-])cc1,Nc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Nc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1,Nc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1	mol4303	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1
0.699999988079071	QSARToolbox	1	0	Nc1nn[nH+]n1-c1cccc(Cl)c1,Nc1n[nH+]nn1-c1cccc(Cl)c1,[NH3+]c1nnnn1-c1cccc(Cl)c1,Nc1[nH+]nnn1-c1cccc(Cl)c1	Nc1nnnn1-c1cccc(Cl)c1	mol4298	Nc1nnnn1-c1cccc(Cl)c1
0.469999998807907	QSARToolbox	1	0	Nc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1,Nc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Nc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,[NH3+]c1nnnn1-c1cccc([N+](=O)[O-])c1	Nc1nnnn1-c1cccc([N+](=O)[O-])c1	mol4302	Nc1nnnn1-c1cccc([N+](=O)[O-])c1
1.44000005722046	QSARToolbox	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
3.19000005722046	QSARToolbox	0	-1	Nc1nonc1C(=O)O,Nc1no[nH+]c1C(=O)[O-],[NH3+]c1nonc1C(=O)[O-],Nc1[nH+]onc1C(=O)[O-]	Nc1nonc1C(=O)[O-],[NH-]c1nonc1C(=O)O	mol35722	Nc1nonc1C(=O)O
1.94000005722046	QSARToolbox	1	0	Nc1no[nH+]c1N,Nc1nonc1[NH3+]	Nc1nonc1N	mol35723	Nc1nonc1N
7.46999979019165	QSARToolbox	0	-1	[NH3+]n1cnnc1[S-],Nn1cnnc1S,Nn1c[nH+]nc1[S-]	[NH-]n1cnnc1S,Nn1cnnc1[S-]	mol16014	Nn1cnnc1S
5.34000015258789	QSARToolbox	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
4.19000005722046	QSARToolbox	1	0	[OH+]=C(C=C1C=CNC=C1)c1ccccc1,O=C(C=C1C=C[NH2+]C=C1)c1ccccc1	O=C(C=C1C=CNC=C1)c1ccccc1	mol35726	O=C(C=C1C=CNC=C1)c1ccccc1
6.3899998664856	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1	mol2452	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1
5.30000019073486	QSARToolbox	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
7.71000003814697	QSARToolbox	1	0	O=C(C[NH+]1CCCCC1)NCc1ccccc1	O=C(CN1CCCCC1)NCc1ccccc1	mol15159	O=C(CN1CCCCC1)NCc1ccccc1
4.98000001907349	QSARToolbox	1	0	O=C(C[NH+]1CCOCC1)NCc1ccccc1	O=C(CN1CCOCC1)NCc1ccccc1	mol15153	O=C(CN1CCOCC1)NCc1ccccc1
7.57999992370606	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	mol35727	O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
4.40000009536743	QSARToolbox	1	0	O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1,O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1	mol15636	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1
6.17000007629395	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
7.09999990463257	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.80000019073486	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.78000020980835	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.75	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.73000001907349	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
10.3000001907349	QSARToolbox	0	-1	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1	O=C([N-]C(=O)OCc1ccccc1)OCc1ccccc1	mol27326	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1
9.39999961853027	QSARToolbox	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccccc1	O=C([N-]C(=O)c1ccccc1)OCc1ccccc1	mol27298	O=C(NC(=O)c1ccccc1)OCc1ccccc1
4.84000015258789	QSARToolbox	2	1	[OH+]=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1)c1ccccc1,O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1,[OH+]=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1)c1ccccc1,[OH+]=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1,O=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	mol35729	O=C(NC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1
1.69000005722046	QSARToolbox	1	0	O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=[OH+])OCc2ccccc2)n[nH]1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)[nH+]1)OCc1ccccc1,O=C(NCCNC(=O)c1nc(C(=[OH+])NCCNC(=O)OCc2ccccc2)n[nH]1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=[OH+])NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=[OH+])OCc2ccccc2)n1)OCc1ccccc1,O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=O)OCc2ccccc2)[nH+][nH]1)OCc1ccccc1	O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1	mol35730	O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1
5.65000009536743	QSARToolbox	1	0	[OH+]=C(NCCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1	mol35731	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1
5.34999990463257	QSARToolbox	1	0	[OH+]=C(NCCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1	mol35731	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1
4.75	QSARToolbox	1	0	[OH+]=C(NCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	mol35732	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1
4.55000019073486	QSARToolbox	1	0	[OH+]=C(NCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	mol35732	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1
2.08999991416931	QSARToolbox	0	-1	O=C(NN(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([N-]N(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(NN(C(=O)c1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol35733	O=C(NN(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
9.02000045776367	QSARToolbox	0	-1	O=C(NNc1ccccc1)c1nc2ccccc2s1	O=C([N-]Nc1ccccc1)c1nc2ccccc2s1	mol35734	O=C(NNc1ccccc1)c1nc2ccccc2s1
1.82000005245209	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccccc1)c1ccncc1,O=C(N/N=C/c1ccccc1)c1cc[nH+]cc1	O=C(N/N=C/c1ccccc1)c1ccncc1	mol15221	O=C(N/N=C/c1ccccc1)c1ccncc1
1.19000005722046	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccco1)c1ccccc1,[OH+]=C(N/N=C/c1ccco1)c1ccccc1	O=C(N/N=C/c1ccco1)c1ccccc1	mol35735	O=C(N/N=C/c1ccco1)c1ccccc1
1.73000001907349	QSARToolbox	1	0	O=C(N/N=C/c1ccco1)c1cc[nH+]cc1,[OH+]=C(N/N=C/c1ccco1)c1ccncc1,O=C(N/[NH+]=C/c1ccco1)c1ccncc1	O=C(N/N=C/c1ccco1)c1ccncc1	mol35736	O=C(N/N=C/c1ccco1)c1ccncc1
13.2799997329712	QSARToolbox	0	-1	O=C(Nc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	O=C([N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	mol35737	O=C(Nc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
6.40000009536743	QSARToolbox	0	-1	O=C(Nc1ccccc1)ONC(=O)c1ccccc1	O=C([N-]c1ccccc1)ONC(=O)c1ccccc1,O=C(Nc1ccccc1)O[N-]C(=O)c1ccccc1	mol15471	O=C(Nc1ccccc1)ONC(=O)c1ccccc1
12.8000001907349	QSARToolbox	-2	-3	O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21	O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21	mol35738	O=C(Nc1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21
12.3500003814697	QSARToolbox	0	-1	N#Cc1ccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)cc1	N#Cc1ccc(OS(=O)(=O)c2ccccc2[N-]C(=O)c2ccccc2)cc1	mol35739	N#Cc1ccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)cc1
12.2600002288818	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	mol35740	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
12.3500003814697	QSARToolbox	0	-1	N#Cc1cccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)c1	N#Cc1cccc(OS(=O)(=O)c2ccccc2[N-]C(=O)c2ccccc2)c1	mol35741	N#Cc1cccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)c1
12.6499996185303	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1	mol35742	O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1
9.03999996185303	QSARToolbox	0	-1	O=C(OCCOCCO[C@H]1CCCCO1)c1cc(C(=O)OCCOCCO[C@H]2CCCCO2)[nH]n1	O=C(OCCOCCO[C@H]1CCCCO1)c1cc(C(=O)OCCOCCO[C@H]2CCCCO2)[n-]n1	mol35743	O=C(OCCOCCOC1CCCCO1)c1cc(C(=O)OCCOCCOC2CCCCO2)[nH]n1
3.5699999332428	QSARToolbox	1	0	O=C(/C=C1/C=CC=C[NH2+]1)c1ccccc1	O=C(/C=C1/C=CC=CN1)c1ccccc1	mol15769	O=C(/C=C1/C=CC=CN1)c1ccccc1
1.79999995231628	QSARToolbox	1	0	O=C(c1ccccc1)n1c[nH+]c2ccccc21	O=C(c1ccccc1)n1cnc2ccccc21	mol15284	O=C(c1ccccc1)n1cnc2ccccc21
6.88000011444092	QSARToolbox	0	-1	O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=[SH+])n1Nc1ccccc1,O=C1[C@@H](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=[SH+])N1Nc1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=[SH+])N1[N-]c1ccccc1,O=C1[C@@H](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1	O=C1[C@@H](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=S)N1Nc1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=[SH+])N1[N-]c1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=[SH+])n1[N-]c1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1[N-]c1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)sc(=[SH+])n1Nc1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=S)n1Nc1ccccc1	mol35744	O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1
5.90000009536743	QSARToolbox	1	0	O=C1C=CC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1C=CC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1C=CC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35745	O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
3.84999990463257	QSARToolbox	0	-1	O=C1CC(=O)N(c2ccccc2)C(=O)N1	O=C1CC(=O)N(c2ccccc2)C(=O)[N-]1,O=c1[cH-]c(=O)n(-c2ccccc2)c(=O)[nH]1	mol35746	O=C1CC(=O)N(c2ccccc2)C(=O)N1
4.0	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1	O=C1CC(=O)N(Cc2ccccc2)C(=O)[N-]1,O=c1[cH-]c(=O)n(Cc2ccccc2)c(=O)[nH]1	mol35747	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1
4.01000022888184	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	O=c1[cH-]c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1	mol35748	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
5.40000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC=N1	O=C1CC(=O)[N-]C=N1,O=c1[cH-]c(=O)[nH]cn1	mol35749	O=C1CC(=O)NC=N1
13.3299999237061	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccccc2)N1	O=C1C[C@H](Sc2ccccc2)[N-]1	mol12834	O=C1CC(Sc2ccccc2)N1
6.15999984741211	QSARToolbox	1	0	O=C1CCC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1CCC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1CCC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1	O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35751	O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
6.40000009536743	QSARToolbox	1	0	O=C1CCCC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1CCCC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1CCCC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1CCCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35752	O=C1CCCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
9.14000034332275	QSARToolbox	0	-1	O=C1CCCC1=O	O=C1[CH-]CCC1=O	mol16002	O=C1CCCC1=O
7.84000015258789	QSARToolbox	0	-1	N#C[C@@H]1CCCC1=O	N#C[C-]1CCCC1=O,N#C[C@@H]1CC[CH-]C1=O	mol35753	N#CC1CCCC1=O
10.4499998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2[N-]1	mol35756	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1
0.920000016689301	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	mol35756	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1
4.21999979019165	QSARToolbox	3	2	O=C1CNCC(=[OH+])NCC[NH2+]CC[NH2+]CCN1,O=C1C[NH2+]CC(=O)NCC[NH2+]CC[NH2+]CCN1,[OH+]=C1CNCC(=[OH+])NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=[OH+])NCCNCC[NH2+]CCN1,[OH+]=C1C[NH2+]CC(=[OH+])NCCNCCNCCN1,O=C1C[NH2+]CC(=[OH+])NCC[NH2+]CCNCCN1	O=C1CNCC(=O)NCC[NH2+]CC[NH2+]CCN1,[OH+]=C1CNCC(=[OH+])NCCNCCNCCN1,O=C1CNCC(=[OH+])NCCNCC[NH2+]CCN1,O=C1CNCC(=[OH+])NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=O)NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=[OH+])NCCNCCNCCN1	mol35757	O=C1CNCC(=O)NCCNCCNCCN1
2.59999990463257	QSARToolbox	2	1	O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2ccccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2ccccc2N1,[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2ccccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2ccccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2ccccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2ccccc2N1	mol35758	O=C1CN/N=C(/c2ccccc2)c2ccccc2N1
3.35999989509583	QSARToolbox	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
4.86999988555908	QSARToolbox	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1,OC1=Nc2cncnc2[NH2+]C1,[O-]C1=Nc2c[nH+]c[nH+]c2NC1,[O-]C1=Nc2cnc[nH+]c2[NH2+]C1,[O-]C1=Nc2c[nH+]cnc2[NH2+]C1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	mol4766	OC1=Nc2cncnc2NC1
10.539999961853	QSARToolbox	0	-1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
1.67999994754791	QSARToolbox	0	-1	O=C1COC(=O)[C@@H]1[N+](=O)[O-]	O=C1COC(=O)[C-]1[N+](=O)[O-],O=C1[CH-]OC(=O)[C@@H]1[N+](=O)[O-]	mol13083	O=C1COC(=O)C1[N+](=O)[O-]
2.67000007629395	QSARToolbox	1	0	O=C1CSc2ncnc([NH+]3CCCCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCCCC3)c2N1,O=C1CSc2nc[nH+]c(N3CCCCC3)c2N1,[OH+]=C1CSc2ncnc(N3CCCCC3)c2N1	O=C1CSc2ncnc(N3CCCCC3)c2N1	mol35759	O=C1CSc2ncnc(N3CCCCC3)c2N1
2.0699999332428	QSARToolbox	1	0	O=C1CSc2nc[nH+]c(N3CCOCC3)c2N1,O=C1CSc2ncnc([NH+]3CCOCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2N1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
8.27000045776367	QSARToolbox	0	-1	O=C1Cc2ccccc2C(=O)N1	O=C1Cc2ccccc2C(=O)[N-]1,O=c1[cH-]c2ccccc2c(=O)[nH]1	mol35760	O=C1Cc2ccccc2C(=O)N1
8.71000003814697	QSARToolbox	1	0	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15317	O=C1c2ccccc2CN1C1CC2CCC(C1)N2Cc1ccccc1
3.32999992370605	QSARToolbox	0	-1	O=C1NC(=O)C(Cc2ccccc2)C(=O)N1	O=C1[N-]C(=O)C(Cc2ccccc2)C(=O)N1,O=c1[nH]c(=O)[c-](Cc2ccccc2)c(=O)[nH]1	mol35761	O=C1NC(=O)C(Cc2ccccc2)C(=O)N1
9.63000011444092	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CC[C@H]12	O=C1[N-]C(=O)[C@@H]2CC[C@H]12	mol13542	O=C1NC(=O)C2CCC12
4.8899998664856	QSARToolbox	0	-1	O=C1NC(=O)NP(=O)(c2ccccc2)N1	O=C1[N-]P(=O)(c2ccccc2)NC(=O)N1,O=C1[N-]C(=O)NP(=O)(c2ccccc2)N1	mol35762	O=C1NC(=O)NP(=O)(c2ccccc2)N1
2.34999990463257	QSARToolbox	0	-1	O=C1NC(=S)NC(=O)C1[C@@H]1C=CCCC1	O=c1[nH]c(=S)[nH]c(=O)[c-]1[C@@H]1C=CCCC1,O=C1[N-]C(=S)NC(=O)C1[C@@H]1C=CCCC1	mol15726	O=C1NC(=S)NC(=O)C1C1C=CCCC1
8.78999996185303	QSARToolbox	0	-1	O=C1NC(=S)NC12CCCCC2	O=C1[N-]C(=S)NC12CCCCC2,O=C1NC(=S)[N-]C12CCCCC2	mol10804	O=C1NC(=S)NC12CCCCC2
0.0299999993294477	QSARToolbox	1	0	[OH+]=C1C=CC2=CC=CC=C(C2)N1	O=C1C=CC2=CC=CC=C(C2)N1	mol35763	O=C1C=CC2=CC=CC=C(C2)N1
9.96000003814697	QSARToolbox	0	-1	O=C1NCCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O	O=C1[N-]CCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O,O=C1NCCNCCCNCCNC(=O)[C-]1C1C(=O)NCCNCCCNCCNC1=O	mol35764	O=C1NCCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O
11.5200004577637	QSARToolbox	0	-1	O=C1NCc2[nH]cnc2N1	O=C1NCc2[n-]cnc2N1	mol13153	O=C1NCc2[nH]cnc2N1
8.10000038146973	QSARToolbox	0	-1	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1	O=C1[N-]C(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1,O=C1[N-][C@@H](CSSC[C@@H]2NC(=O)NC2=O)C(=O)N1	mol14909	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1
8.64999961853027	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol35765	O=C1NC(=O)[C@H](Cc2ccccc2)N1
8.64999961853027	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](Cc2ccccc2)N1	O=C1[N-][C@H](Cc2ccccc2)C(=O)N1,O=C1[N-]C(=O)[C@@H](Cc2ccccc2)N1	mol35766	O=C1NC(=O)[C@@H](Cc2ccccc2)N1
12.5100002288818	QSARToolbox	0	-1	O=C1N/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1	mol35767	O=C1N/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1
11.9799995422363	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1	mol35768	O=C1N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1
10.0799999237061	QSARToolbox	0	-1	N#Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	N#Cc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35769	N#Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
10.3800001144409	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1	mol35770	O=C1N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1
11.2700004577637	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2)C(=O)N1c1ccccc1	mol35771	O=C1N/C(=C\c2ccccc2)C(=O)N1c1ccccc1
10.6800003051758	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1	mol35772	O=C1N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1
8.72000026702881	QSARToolbox	0	-1	O=C1OC(c2ccccc2)=N[C@@H]1Cc1ccccc1	""	mol35773	O=C1OC(c2ccccc2)=NC1Cc1ccccc1
8.19999980926514	QSARToolbox	0	-1	O=C1OC(c2c(-c3ccccc3)[nH]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	O=C1OC(c2c(-c3ccccc3)[n-]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	mol35774	O=C1OC(c2c(-c3ccccc3)[nH]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21
10.3000001907349	QSARToolbox	-1	-2	O=C1OC(c2c[n-]c3ccccc23)(c2c[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	O=C1OC(c2c[n-]c3ccccc23)(c2c[n-]c3ccccc23)c2cccc([N+](=O)[O-])c21	mol35775	O=C1OC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21
10.6999998092651	QSARToolbox	-1	-2	O=C1OC(c2c[n-]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21	O=C1OC(c2c[n-]c3ccccc23)(c2c[n-]c3ccccc23)c2ccccc21	mol35778	O=C1OC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21
9.10000038146973	QSARToolbox	0	-1	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	mol35779	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2
10.8999996185303	QSARToolbox	-1	-2	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	O=C1OCCOCCOC(=O)c2cc(n[n-]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	mol35779	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2
6.34999990463257	QSARToolbox	0	-1	O=C[C@@H]1CCCCC1=O	O=C[C@@H]1CCC[CH-]C1=O,O=C[C-]1CCCCC1=O	mol9981	O=CC1CCCCC1=O
5.0	QSARToolbox	1	0	O=CN1CC[NH2+]c2ncncc21,O=CN1CCNc2nc[nH+]cc21,O=CN1CCNc2[nH+]cncc21	O=CN1CCNc2ncncc21	mol4808	O=CN1CCNc2ncncc21
5.90000009536743	QSARToolbox	0	-1	O=CNOC(=O)/C=C/c1ccccc1	O=C[N-]OC(=O)/C=C/c1ccccc1	mol13303	O=CNOC(=O)/C=C/c1ccccc1
6.8899998664856	QSARToolbox	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.569999992847443	QSARToolbox	1	0	O=Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15544	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.0199999995529652	QSARToolbox	1	0	O=Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15545	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.899999976158142	QSARToolbox	0	-1	O=[N+]([O-])C(CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-](CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol35787	O=[N+]([O-])C(CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
2.0	QSARToolbox	0	-1	O=[N+]([O-])[C@H]1C=Cc2ccccc21	O=[N+]([O-])[c-]1ccc2ccccc21	mol27870	O=[N+]([O-])C1C=Cc2ccccc21
4.8600001335144	QSARToolbox	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
5.21000003814697	QSARToolbox	0	-1	N#CCCN[N+](=O)[O-]	N#CCC[N-][N+](=O)[O-]	mol27836	N#CCCN[N+](=O)[O-]
9.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1	O=[N+]([O-])N/C(=N\c1ccccc1)[N-]CCNc1ccccc1,O=[N+]([O-])[N-]/C(=N\c1ccccc1)NCCNc1ccccc1	mol28135	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1
5.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccccn1	O=[N+]([O-])[N-]c1ccccn1	mol35789	O=[N+]([O-])Nc1ccccn1
3.95000004768372	QSARToolbox	0	-1	O=[N+]([O-])Nc1nnc[nH]1	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
10.8000001907349	QSARToolbox	-1	-2	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	O=[N+]([O-])[N-]c1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
2.54999995231628	QSARToolbox	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
6.03999996185303	QSARToolbox	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
0.200000002980232	QSARToolbox	2	1	O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
8.92000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[n-]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
1.72000002861023	QSARToolbox	1	0	O=[N+]([O-])c1cc2[nH]c[nH+]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
7.17999982833862	QSARToolbox	1	0	Cc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Cc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14782	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
9.5	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccc(C)cc3cc2c1	Cc1ccc2nc3ccc(C)cc3cc2c1	mol14510	Cc1ccc2nc3ccc(C)cc3cc2c1
4.80000019073486	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccc(N)cc3nc2c1,Cc1ccc2nc3ccc(N)cc3[nH+]c2c1,Cc1ccc2nc3ccc([NH3+])cc3nc2c1	Cc1ccc2nc3ccc(N)cc3nc2c1	mol14522	Cc1ccc2nc3ccc(N)cc3nc2c1
7.19999980926514	QSARToolbox	0	-1	Cc1ccc2[nH+]c3ccc([O-])cc3nc2c1,Cc1ccc2nc3ccc([O-])cc3[nH+]c2c1,Cc1ccc2nc3ccc(O)cc3nc2c1	Cc1ccc2nc3ccc([O-])cc3nc2c1	mol14501	Cc1ccc2nc3ccc(O)cc3nc2c1
4.03000020980835	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccccc3c(Cl)c2c1	Cc1ccc2nc3ccccc3c(Cl)c2c1	mol35797	Cc1ccc2nc3ccccc3c(Cl)c2c1
2.71000003814697	QSARToolbox	0	-1	Cc1cccc(Br)c1C(=O)O	Cc1cccc(Br)c1C(=O)[O-]	mol10536	Cc1cccc(Br)c1C(=O)O
2.92000007629395	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1I	Cc1cccc(C(=O)[O-])c1I	mol10544	Cc1cccc(C(=O)O)c1I
7.59999990463257	QSARToolbox	1	0	Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1	Cc1cccc(C)c1NC(=O)CN1CCCCC1	mol14934	Cc1cccc(C)c1NC(=O)CN1CCCCC1
10.789999961853	QSARToolbox	0	-1	Cc1cccc(C)c1NC(=S)c1ccccc1	Cc1cccc(C)c1[N-]C(=S)c1ccccc1	mol15176	Cc1cccc(C)c1NC(=S)c1ccccc1
6.59999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1NN=C(C#N)C#N	Cc1cccc(C)c1[N-]N=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
2.25999999046326	QSARToolbox	1	0	Cc1cccc(C)c1Oc1cccc[nH+]1	Cc1cccc(C)c1Oc1ccccn1	mol15774	Cc1cccc(C)c1Oc1ccccn1
10.8999996185303	QSARToolbox	0	-1	Cc1cccc(C=[NH+]c2ccccc2)c1[O-],Cc1cccc(C=Nc2ccccc2)c1O	Cc1cccc(C=Nc2ccccc2)c1[O-]	mol35798	Cc1cccc(C=Nc2ccccc2)c1O
10.6899995803833	QSARToolbox	-1	-2	Cc1cccc(C=[NH+]c2ccccc2[O-])c1[O-],Cc1cccc(C=Nc2ccccc2O)c1[O-],Cc1cccc(C=Nc2ccccc2[O-])c1O	Cc1cccc(C=Nc2ccccc2[O-])c1[O-]	mol35799	Cc1cccc(C=Nc2ccccc2O)c1O
2.16000008583069	QSARToolbox	4	3	Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2[nH+]cccc2C)[nH+]1	Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2ncccc2C)[nH+]1,Cc1cccc(CNCCSSCC[NH2+]Cc2[nH+]cccc2C)[nH+]1,Cc1cccc(C[NH2+]CCSSCCNCc2[nH+]cccc2C)[nH+]1,Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2[nH+]cccc2C)n1	mol35800	Cc1cccc(CNCCSSCCNCc2ncccc2C)n1
2.70000004768372	QSARToolbox	0	-1	Cc1cccc(I)c1C(=O)O	Cc1cccc(I)c1C(=O)[O-]	mol10547	Cc1cccc(I)c1C(=O)O
2.09999990463257	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.70000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.20000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
10.6499996185303	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1cccc(C)c1,CC(=NO)C(=NO)C(=O)[N-]c1cccc(C)c1,CC(=NO)C(=N[O-])C(=O)Nc1cccc(C)c1	CC(=N[O-])C(=NO)C(=O)[N-]c1cccc(C)c1,CC(=NO)C(=N[O-])C(=O)[N-]c1cccc(C)c1,CC(=N[O-])C(=N[O-])C(=O)Nc1cccc(C)c1	mol35801	CC(=NO)C(=NO)C(=O)Nc1cccc(C)c1
3.90000009536743	QSARToolbox	0	-1	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)O	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-],Cc1cccc([N-]C(=O)C(C)(C)C)c1C(=O)O	mol35802	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
10.8400001525879	QSARToolbox	-2	-3	Cc1cccc([N-]C(=S)N/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)N/N=C/c2c(C[O-])cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)[N-]/N=C/c2c(CO)cnc(C)c2O)c1,Cc1cccc([N-]C(=S)N/N=C/c2c(CO)cnc(C)c2[O-])c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(CO)cnc(C)c2[O-])c1	Cc1cccc([N-]C(=S)[N-]/N=C/c2c(CO)cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)N/N=C/c2c(C[O-])cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2[O-])c1	mol35803	Cc1cccc(NC(=S)N/N=C/c2c(CO)cnc(C)c2O)c1
11.5500001907349	QSARToolbox	0	-1	Cc1cccc(NC=S)c1	Cc1cccc([N-]C=S)c1	mol13028	Cc1cccc(NC=S)c1
9.3100004196167	QSARToolbox	0	-1	Cc1cccc(NCCS)c1,Cc1cccc([NH2+]CC[S-])c1	Cc1cccc(NCC[S-])c1	mol14198	Cc1cccc(NCCS)c1
6.44000005722046	QSARToolbox	1	0	Cc1cccc(/C=N/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)n1,Cc1cccc(N/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)n2)n1	Cc1cccc(/C=N/Nc2cccc(C)n2)n1	mol35805	Cc1cccc(/C=N/Nc2cccc(C)n2)n1
3.84999990463257	QSARToolbox	2	1	Cc1cccc([NH2+]/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=N/[NH2+]c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)[nH+]1,Cc1cccc(N/[NH+]=C/c2cccc(C)[nH+]2)n1	Cc1cccc(/C=N/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)n1,Cc1cccc(N/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)n2)n1	mol35805	Cc1cccc(/C=N/Nc2cccc(C)n2)n1
3.34999990463257	QSARToolbox	2	1	Cc1cccc(N/[NH+]=C/c2ccccn2)[nH+]1,Cc1cccc([NH2+]/N=C/c2cccc[nH+]2)n1,Cc1cccc([NH2+]/N=C/c2ccccn2)[nH+]1,Cc1cccc(N/[NH+]=C/c2cccc[nH+]2)n1,Cc1cccc([NH2+]/[NH+]=C/c2ccccn2)n1,Cc1cccc(N/N=C/c2cccc[nH+]2)[nH+]1	Cc1cccc(N/N=C/c2ccccn2)[nH+]1,Cc1cccc(N/N=C/c2cccc[nH+]2)n1,Cc1cccc(N/[NH+]=C/c2ccccn2)n1,Cc1cccc([NH2+]/N=C/c2ccccn2)n1	mol35806	Cc1cccc(N/N=C/c2ccccn2)n1
5.90100002288818	QSARToolbox	0	-1	Cc1cccc(Nc2nnn[nH]2)c1	Cc1cccc(Nc2nnn[n-]2)c1,Cc1cccc([N-]c2nnn[nH]2)c1	mol25911	Cc1cccc(Nc2nnn[nH]2)c1
11.2200002670288	QSARToolbox	0	-1	Cc1cccc(O)c1-c1c(C)cccc1O	Cc1cccc([O-])c1-c1c(C)cccc1O	mol30683	Cc1cccc(O)c1-c1c(C)cccc1O
8.63000011444092	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
3.77999997138977	QSARToolbox	0	-1	Cc1cccc([Se]CC(=O)O)c1	Cc1cccc([Se]CC(=O)[O-])c1	mol11015	Cc1cccc([Se]CC(=O)O)c1
6.03000020980835	QSARToolbox	1	0	Cc1cccc(/C=[NH+]/Nc2ccccn2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2ccccn2)n1	Cc1cccc(/C=N/Nc2ccccn2)n1	mol35807	Cc1cccc(/C=N/Nc2ccccn2)n1
3.83999991416931	QSARToolbox	2	1	Cc1cccc(/C=N/[NH2+]c2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2cccc[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)[nH+]1,Cc1cccc(/C=[NH+]/Nc2ccccn2)[nH+]1,Cc1cccc(/C=[NH+]/[NH2+]c2ccccn2)n1	Cc1cccc(/C=[NH+]/Nc2ccccn2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2ccccn2)n1	mol35807	Cc1cccc(/C=N/Nc2ccccn2)n1
10.0	QSARToolbox	0	-1	Cc1cccc(/C=N/O)n1,Cc1cccc(/C=N/[O-])[nH+]1	Cc1cccc(/C=N/[O-])n1	mol12995	Cc1cccc(/C=N/O)n1
4.15000009536743	QSARToolbox	0	-1	Cc1cccc(-c2nnn[nH]2)c1	Cc1cccc(-c2nnn[n-]2)c1	mol12753	Cc1cccc(-c2nnn[nH]2)c1
1.08000004291534	QSARToolbox	1	0	Cc1cccc(-n2[nH+]nnc2N)c1,Cc1cccc(-n2n[nH+]nc2N)c1,Cc1cccc(-n2nnnc2[NH3+])c1,Cc1cccc(-n2nn[nH+]c2N)c1	Cc1cccc(-n2nnnc2N)c1	mol4308	Cc1cccc(-n2nnnc2N)c1
4.09000015258789	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc(C)c1	Cc1cccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)c1	mol35808	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc(C)c1
4.17000007629395	QSARToolbox	0	-1	Cc1cccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	Cc1cccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1	mol15324	Cc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
5.26000022888184	QSARToolbox	1	0	Cc1cccc([C@H]2[NH2+]CCS2)c1	Cc1cccc([C@H]2NCCS2)c1	mol12802	Cc1cccc(C2NCCS2)c1
6.71999979019165	QSARToolbox	-1	-2	Cc1cccc(N(CCC(=O)[O-])CCC(=O)O)c1,Cc1cccc([NH+](CCC(=O)[O-])CCC(=O)[O-])c1	Cc1cccc(N(CCC(=O)[O-])CCC(=O)[O-])c1	mol35809	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1
3.04999995231628	QSARToolbox	1	0	Cc1cccc([NH+](CCC(=O)O)CCC(=O)O)c1,Cc1cccc(N(CCC(=O)O)CCC(O)=[OH+])c1	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1,Cc1cccc([NH+](CCC(=O)[O-])CCC(=O)O)c1	mol35809	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1
10.3800001144409	QSARToolbox	0	-1	Cc1cccc([NH+]=Cc2ccccc2[O-])c1,Cc1cccc(N=Cc2ccccc2O)c1	Cc1cccc(N=Cc2ccccc2[O-])c1	mol35810	Cc1cccc(N=Cc2ccccc2O)c1
10.6700000762939	QSARToolbox	-1	-2	Cc1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	Cc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol35811	Cc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
2.88000011444092	QSARToolbox	1	0	Cc1cccc(N=[NH+]c2ccc(N)cc2)c1,Cc1cccc(N=Nc2ccc([NH3+])cc2)c1	Cc1cccc(N=Nc2ccc(N)cc2)c1	mol32618	Cc1cccc(N=Nc2ccc(N)cc2)c1
2.98000001907349	QSARToolbox	1	0	Cc1cccc(P(=O)(N[NH3+])c2cccc(C)c2)c1,Cc1cccc(P(=[OH+])(NN)c2cccc(C)c2)c1	Cc1cccc(P(=O)(NN)c2cccc(C)c2)c1	mol35812	Cc1cccc(P(=O)(NN)c2cccc(C)c2)c1
6.30000019073486	QSARToolbox	1	0	Cc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	Cc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cccc(C)c2)c1,Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	mol32158	Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1
9.39999961853027	QSARToolbox	1	0	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(C[NH3+])cc3)c2)c1	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1	mol32162	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1
2.75999999046326	QSARToolbox	0	-1	Cc1cccc([S@@+]([O-])CC(=O)O)c1	Cc1cccc([S@@+]([O-])CC(=O)[O-])c1	mol11025	Cc1cccc([S+]([O-])CC(=O)O)c1
4.80000019073486	QSARToolbox	0	-1	Cc1cccc([Se@](=O)O)c1	Cc1cccc([Se@](=O)[O-])c1	mol12929	Cc1cccc([Se](=O)O)c1
11.2600002288818	QSARToolbox	0	-1	Cc1cccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c1	Cc1cccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)c1	mol35813	Cc1cccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c1
5.15999984741211	QSARToolbox	0	-1	Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)[nH+]1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)O)n2)n1	Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1	mol35814	Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
3.49000000953674	QSARToolbox	1	0	Cc1cccc(C#CC2CCCC2)[nH+]1	Cc1cccc(C#CC2CCCC2)n1	mol35815	Cc1cccc(C#CC2CCCC2)n1
5.67000007629395	QSARToolbox	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
4.01000022888184	QSARToolbox	1	0	Cc1cccc2c(Cl)c3ccccc3[nH+]c12	Cc1cccc2c(Cl)c3ccccc3nc12	mol35817	Cc1cccc2c(Cl)c3ccccc3nc12
3.59999990463257	QSARToolbox	0	-1	""	""	mol35818	Cc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
3.09999990463257	QSARToolbox	0	-1	""	""	mol35818	Cc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
9.42000007629395	QSARToolbox	0	-1	Cc1cccc2ccc(O)cc12	Cc1cccc2ccc([O-])cc12	mol12729	Cc1cccc2ccc(O)cc12
4.09000015258789	QSARToolbox	0	-1	Cc1ccccc1-c1nnn[nH]1	Cc1ccccc1-c1nnn[n-]1	mol12754	Cc1ccccc1-c1nnn[nH]1
1.23000001907349	QSARToolbox	1	0	Cc1ccccc1-n1n[nH+]nc1N,Cc1ccccc1-n1[nH+]nnc1N,Cc1ccccc1-n1nn[nH+]c1N,Cc1ccccc1-n1nnnc1[NH3+]	Cc1ccccc1-n1nnnc1N	mol4307	Cc1ccccc1-n1nnnc1N
10.8699998855591	QSARToolbox	0	-1	Cc1ccccc1C(=S)Nc1ccccc1	Cc1ccccc1C(=S)[N-]c1ccccc1	mol14570	Cc1ccccc1C(=S)Nc1ccccc1
4.03000020980835	QSARToolbox	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
3.99000000953674	QSARToolbox	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
4.19000005722046	QSARToolbox	0	-1	Cc1ccccc1[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	Cc1ccccc1[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15325	Cc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
11.960000038147	QSARToolbox	0	-1	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol35819	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
3.14000010490417	QSARToolbox	1	0	Cc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21,Cc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol35819	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
4.78000020980835	QSARToolbox	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol3384	Cc1ccccc1[N+](C)(C)[O-]
2.57999992370605	QSARToolbox	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
3.95000004768372	QSARToolbox	0	-1	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(=O)O	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-],Cc1ccccc1N(CCC(=O)[O-])CCC(=O)O	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
7.17999982833862	QSARToolbox	-1	-2	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-],Cc1ccccc1N(CCC(=O)[O-])CCC(=O)O	Cc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
2.92000007629395	QSARToolbox	1	0	Cc1ccccc1[NH+](CCC(=O)O)CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(O)=[OH+]	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(=O)O	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
10.3199996948242	QSARToolbox	0	-1	Cc1ccccc1[NH+]=Cc1ccccc1[O-],Cc1ccccc1N=Cc1ccccc1O	Cc1ccccc1N=Cc1ccccc1[O-]	mol35821	Cc1ccccc1N=Cc1ccccc1O
10.25	QSARToolbox	-1	-2	CC(=NO)C(=N[O-])C(=O)Nc1ccccc1C,CC(=N[O-])C(=NO)C(=O)Nc1ccccc1C,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1C	CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1C,CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1C,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1C	mol35822	CC(=NO)C(=NO)C(=O)Nc1ccccc1C
6.19000005722046	QSARToolbox	1	0	Cc1ccccc1NC(=O)C[NH3+]	Cc1ccccc1NC(=O)CN	mol12612	Cc1ccccc1NC(=O)CN
7.69999980926514	QSARToolbox	1	0	Cc1ccccc1NC(=O)C[NH+]1CCCCC1	Cc1ccccc1NC(=O)CN1CCCCC1	mol15161	Cc1ccccc1NC(=O)CN1CCCCC1
10.210000038147	QSARToolbox	0	-1	Cc1ccccc1NC(=S)c1ccccc1	Cc1ccccc1[N-]C(=S)c1ccccc1	mol14568	Cc1ccccc1NC(=S)c1ccccc1
5.07000017166138	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
5.69999980926514	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
5.34000015258789	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
9.14999961853027	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CC	C=C(C)C(=O)OCCNCC	mol14070	C=C(C)C(=O)OCCNCC
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1c(Cl)cc(Cl)cc1Cl,CCNCCO[P@](=O)(O)Oc1c(Cl)cc(Cl)cc1Cl	CCNCCO[P@](=O)([O-])Oc1c(Cl)cc(Cl)cc1Cl	mol35823	CCNCCOP(=O)(O)Oc1c(Cl)cc(Cl)cc1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl,CCNCCO[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl	CCNCCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	mol35824	CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@@](=O)([O-])Oc1ccccc1,CCNCCO[P@@](=O)(O)Oc1ccccc1	CCNCCO[P@@](=O)([O-])Oc1ccccc1	mol35825	CCNCCOP(=O)(O)Oc1ccccc1
5.03999996185303	QSARToolbox	1	0	CC[NH2+]CC[SeH]	CC[NH2+]CC[Se-],CCNCC[SeH]	mol15887	CCNCC[SeH]
9.84000015258789	QSARToolbox	1	0	CCNCc1ccc2ccc3ccc(CNCC)[nH+]c3c2n1,CCNCc1ccc2ccc3ccc(C[NH2+]CC)nc3c2n1	CCNCc1ccc2ccc3ccc(CNCC)nc3c2n1	mol35826	CCNCc1ccc2ccc3ccc(CNCC)nc3c2n1
7.25	QSARToolbox	1	0	CC[NH2+]NC,CCN[NH2+]C	CCNNC	mol15910	CCNNC
4.5	QSARToolbox	0	-1	CC[NH2+]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1	mol35827	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1
6.80999994277954	QSARToolbox	1	0	CCN/C(=C\C(=[OH+])c1cccc(S(=O)(=O)O)c1)NC,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC,CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)[NH2+]C,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)[NH2+]C	CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)NC,CCN/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)[NH2+]C	mol35828	CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC
12.6000003814697	QSARToolbox	-1	-2	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCCO,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO	mol35829	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCCO
11.9899997711182	QSARToolbox	1	0	CCN/C(=[NH+]/CC)c1ccc(CC)cc1	CC/N=C(/NCC)c1ccc(CC)cc1	mol35830	CC/N=C(/NCC)c1ccc(CC)cc1
1.73000001907349	QSARToolbox	1	0	CCNc1ccc(C2(c3ccc([NH2+]CC)cc3)OS(=O)(=O)c3ccccc32)cc1	CCNc1ccc(C2(c3ccc(NCC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35832	CCNc1ccc(C2(c3ccc(NCC)cc3)OS(=O)(=O)c3ccccc32)cc1
3.80999994277954	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.5699999332428	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.35999989509583	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.90000009536743	QSARToolbox	0	-1	CC[NH2+]c1cccc(S(=O)(=O)[O-])c1,CCNc1cccc(S(=O)(=O)O)c1	CCNc1cccc(S(=O)(=O)[O-])c1	mol35834	CCNc1cccc(S(=O)(=O)O)c1
2.92000007629395	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
2.75999999046326	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
2.63000011444092	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
8.77000045776367	QSARToolbox	1	0	CCNc1nc(N)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(N)n1,CCNc1nc(N)[nH+]c(N)n1,CCNc1nc(N)nc([NH3+])n1	CCNc1nc(N)nc(N)n1	mol4270	CCNc1nc(N)nc(N)n1
8.67000007629395	QSARToolbox	1	0	CCNc1nc(N)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(N)n1,CCNc1nc(N)[nH+]c(N)n1,CCNc1nc(N)nc([NH3+])n1	CCNc1nc(N)nc(N)n1	mol4270	CCNc1nc(N)nc(N)n1
4.59999990463257	QSARToolbox	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.23999977111816	QSARToolbox	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
6.11999988555908	QSARToolbox	0	-1	CCNc1nnn[nH]1	CCNc1nnn[n-]1	mol12424	CCNc1nnn[nH]1
6.73000001907349	QSARToolbox	1	0	CCOC(=N)CCP(=[OH+])(OCC)OCC,CCOC(=[NH2+])CCP(=O)(OCC)OCC	CCOC(=N)CCP(=O)(OCC)OCC	mol35836	CCOC(=N)CCP(=O)(OCC)OCC
4.92000007629395	QSARToolbox	1	0	CCOC(=N)CP(=[OH+])(OCC)OCC,CCOC(=[NH2+])CP(=O)(OCC)OCC	CCOC(=N)CP(=O)(OCC)OCC	mol35837	CCOC(=N)CP(=O)(OCC)OCC
7.09000015258789	QSARToolbox	0	-1	CCOC(=O)/C(C#[NH+])=C/c1ccc([O-])c(O)c1,CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1,CCOC(=O)/C(C#[NH+])=C/c1ccc(O)c([O-])c1	CCOC(=O)/C(C#N)=C/c1ccc([O-])c(O)c1,CCOC(=O)/C(C#[NH+])=C/c1ccc([O-])c([O-])c1,CCOC(=O)/C(C#N)=C/c1ccc(O)c([O-])c1	mol35839	CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
9.30000019073486	QSARToolbox	0	-1	CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC	CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC	mol35840	CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC
5.48000001907349	QSARToolbox	0	-1	CCOC(=O)C(=NO)C(=O)OCC	CCOC(=O)C(=N[O-])C(=O)OCC	mol13703	CCOC(=O)C(=NO)C(=O)OCC
8.80000019073486	QSARToolbox	0	-1	CCOC(=O)C(=O)NC(=O)OC(C)(C)C	CCOC(=O)C(=O)[N-]C(=O)OC(C)(C)C	mol35841	CCOC(=O)C(=O)NC(=O)OC(C)(C)C
9.64999961853027	QSARToolbox	0	-1	CCOC(=O)C(C(C)=O)=C(O)C=Cc1ccccc1	[CH2-]C(=O)C(C(=O)OCC)=C(O)C=Cc1ccccc1,CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	mol35843	CCOC(=O)C(C(C)=O)=C(O)C=Cc1ccccc1
3.35999989509583	QSARToolbox	0	-1	CCOC(=O)C(C(=O)O)=C(C)C	CCOC(=O)C(C(=O)[O-])=C(C)C	mol35845	CCOC(=O)C(C(=O)O)=C(C)C
16.7000007629395	QSARToolbox	0	-1	CCOC(=O)C(C)(C)N(C)C(=O)Nc1ccccc1	CCOC(=O)C(C)(C)N(C)C(=O)[N-]c1ccccc1	mol35846	CCOC(=O)C(C)(C)N(C)C(=O)Nc1ccccc1
4.51999998092651	QSARToolbox	0	-1	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22660	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
11.0600004196167	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15584	CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
8.89999961853027	QSARToolbox	0	-1	CCOC(=O)[C@H](Sc1ccccc1)S(=O)(=O)c1ccccc1	CCOC(=O)[C-](Sc1ccccc1)S(=O)(=O)c1ccccc1	mol35847	CCOC(=O)C(Sc1ccccc1)S(=O)(=O)c1ccccc1
9.64000034332275	QSARToolbox	0	-1	CCOC(=O)/C(C)=N/O	CCOC(=O)/C(C)=N/[O-]	mol31513	CCOC(=O)/C(C)=N/O
8.94999980926514	QSARToolbox	0	-1	CCOC(=O)/C(=N/O)c1ccccc1	CCOC(=O)/C(=N/[O-])c1ccccc1	mol31609	CCOC(=O)/C(=N/O)c1ccccc1
9.02999973297119	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1	mol15487	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1
3.13000011444092	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1	mol18342	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1
5.23000001907349	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1	mol18345	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1
7.42999982833862	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCF)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1	mol18344	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1
6.28999996185303	QSARToolbox	0	-1	CCOC(=O)/C1=C\N(Cc2ccccc2)CCc2[nH]c(C(=O)C(F)(F)F)cc2C1	CCOC(=O)/C1=C\N(Cc2ccccc2)CCc2[n-]c(C(=O)C(F)(F)F)cc2C1	mol35853	CCOC(=O)/C1=C/N(Cc2ccccc2)CCc2[nH]c(C(=O)C(F)(F)F)cc2C1
8.80000019073486	QSARToolbox	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.25	QSARToolbox	1	0	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CC[NH+](CC)C1,CCOC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CCN(CC)C1	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CCN(CC)C1	mol35854	CCOC(=O)C1Cc2c([nH]c3ccccc23)CCN(CC)C1
9.64000034332275	QSARToolbox	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
2.03999996185303	QSARToolbox	1	0	CCOC(=O)[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=[OH+],CCOC(=O)[C@@H]1Sc2[nH+]cnc(N3CCCCC3)c2NC1=O,CCOC(=O)[C@@H]1Sc2nc[nH+]c(N3CCCCC3)c2NC1=O,CCOC(=[OH+])[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=O,CCOC(=O)[C@@H]1Sc2ncnc([NH+]3CCCCC3)c2NC1=O	CCOC(=O)[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=O	mol35855	CCOC(=O)C1Sc2ncnc(N3CCCCC3)c2NC1=O
6.92000007629395	QSARToolbox	0	-1	CCOC(=O)CC(=O)C=NO	CCOC(=O)CC(=O)C=N[O-],CCOC(=O)[CH-]C(=O)C=NO	mol35856	CCOC(=O)CC(=O)C=NO
10.7299995422363	QSARToolbox	0	-1	CCOC(=O)CC(=O)c1ccc(C)cc1	CCOC(=O)[CH-]C(=O)c1ccc(C)cc1	mol11664	CCOC(=O)CC(=O)c1ccc(C)cc1
4.05000019073486	QSARToolbox	0	-1	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22659	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
2.83999991416931	QSARToolbox	1	0	CCOC(=O)C[C@@H](NCCO)C(O)=[OH+],CCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O	CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCOC(=O)C[C@@H](NCCO)C(=O)O	mol35857	CCOC(=O)CC(NCCO)C(=O)O
5.32000017166138	QSARToolbox	1	0	CCOC(=O)CCCc1cccc[nH+]1	CCOC(=O)CCCc1ccccn1	mol13265	CCOC(=O)CCCc1ccccn1
9.13000011444092	QSARToolbox	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
16.1000003814697	QSARToolbox	0	-1	CCOC(=O)CN(C)C(=O)Nc1ccccc1	CCOC(=O)CN(C)C(=O)[N-]c1ccccc1	mol35859	CCOC(=O)CN(C)C(=O)Nc1ccccc1
18.7999992370605	QSARToolbox	-1	-2	CCOC(=O)C[N-]C(=O)NC,CCOC(=O)CNC(=O)[N-]C	CCOC(=O)C[N-]C(=O)[N-]C	mol35860	CCOC(=O)CNC(=O)NC
4.76000022888184	QSARToolbox	2	1	CCOC(=[OH+])CNC1=[NH+]C(C)(C)N([O])C1(C)C,CCOC(=O)CNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C,CCOC(=[OH+])CNC1=NC(C)(C)[NH+]([O])C1(C)C	CCOC(=[OH+])CNC1=NC(C)(C)N([O])C1(C)C,CCOC(=O)CNC1=NC(C)(C)[NH+]([O])C1(C)C,CCOC(=O)CNC1=[NH+]C(C)(C)N([O])C1(C)C	mol35861	CCOC(=O)CNC1=NC(C)(C)N([O])C1(C)C
6.82999992370606	QSARToolbox	0	-1	CCOC(=O)CS(=O)(=O)C(F)(F)F	CCOC(=O)[CH-]S(=O)(=O)C(F)(F)F	mol27462	CCOC(=O)CS(=O)(=O)C(F)(F)F
5.69999980926514	QSARToolbox	1	0	CCOC(=O)Cc1[nH]c2ccccc2[nH+]1	CCOC(=O)Cc1nc2ccccc2[nH]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
11.3199996948242	QSARToolbox	-1	-2	CCOC(=O)[N-]C(=O)c1ccccc1C(=O)O,CCOC(=O)NC(=O)c1ccccc1C(=O)[O-]	CCOC(=O)[N-]C(=O)c1ccccc1C(=O)[O-]	mol35862	CCOC(=O)NC(=O)c1ccccc1C(=O)O
2.20000004768372	QSARToolbox	0	-1	CCOC(=O)NCCN(CC(=O)O)CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)O	CCOC(=O)NCCN(CC(=O)[O-])CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol11100	CCOC(=O)NCCN(CC(=O)O)CC(=O)O
3.45000004768372	QSARToolbox	0	-1	CCOC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	CCOC(=O)[N-]N(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)NN(C(=O)[N-]C)C([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)NN(C(=O)NC)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol35863	CCOC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]
3.05999994277954	QSARToolbox	0	-1	CCOC(=O)NN(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]	CCOC(=O)NN(C(=O)OCC)[C-]([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)[N-]N(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]	mol35864	CCOC(=O)NN(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]
7.15999984741211	QSARToolbox	0	-1	CCOC(=O)NN=C(Cl)[N+](=O)[O-]	CCOC(=O)[N-]N=C(Cl)[N+](=O)[O-]	mol35865	CCOC(=O)NN=C(Cl)[N+](=O)[O-]
2.40000009536743	QSARToolbox	0	-1	CCOC(=O)NP(=O)(O)O	CCOC(=O)NP(=O)([O-])O,CCOC(=O)[N-]P(=O)(O)O	mol35866	CCOC(=O)NP(=O)(O)O
4.26000022888184	QSARToolbox	0	-1	CCOC(=O)[C@@H]1C[C@@H]1C(=O)O	CCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol35867	CCOC(=O)[C@@H]1C[C@@H]1C(=O)O
3.5	QSARToolbox	0	-1	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)[O-]	mol13294	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O
6.15000009536743	QSARToolbox	0	-1	CCOC(=O)/C=C1/C=C(O)C(=O)S1	CCOC(=O)/C=C1/C=C([O-])C(=O)S1	mol35870	CCOC(=O)/C=C1/C=C(O)C(=O)S1
3.40000009536743	QSARToolbox	0	-1	CCOC(=O)/C=C1\SC(=O)C(O)=C1C(=O)OCC	CCOC(=O)/C=C1\SC(=O)C([O-])=C1C(=O)OCC	mol35871	CCOC(=O)/C=C1\SC(=O)C(O)=C1C(=O)OCC
5.94999980926514	QSARToolbox	0	-1	CCOC(=O)/C=C1\SC(=O)C(O)=C1O	CCOC(=O)/C=C1\SC(=O)C(O)=C1[O-],CCOC(=O)/C=C1\SC(=O)C([O-])=C1O	mol35872	CCOC(=O)/C=C1\SC(=O)C(O)=C1O
5.0	QSARToolbox	0	-1	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1O,CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1[O-]	mol35873	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
8.39999961853027	QSARToolbox	-1	-2	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1O,CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1[O-]	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1[O-]	mol35873	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
4.67999982833862	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CCC(=O)O)c1C	mol35874	CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.36999988555908	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c([CH-]C(=O)O)c1C,CCOC(=O)c1[nH]c(C)c(CC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CC(=O)O)c1C	mol35875	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C
4.3899998664856	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c([CH-]C(=O)O)c1C,CCOC(=O)c1[nH]c(C)c(CC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CC(=O)O)c1C	mol35875	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C
4.71999979019165	QSARToolbox	0	-1	CCOC(=O)c1c(C(=O)[O-])cc(C)[nH+]c1C,CCOC(=O)c1c(C(=O)O)cc(C)nc1C	CCOC(=O)c1c(C(=O)[O-])cc(C)nc1C	mol35876	CCOC(=O)c1c(C(=O)O)cc(C)nc1C
4.67999982833862	QSARToolbox	0	-1	CCOC(=O)c1cc(C)[nH+]c(C)c1C(=O)[O-],CCOC(=O)c1cc(C)nc(C)c1C(=O)O	CCOC(=O)c1cc(C)nc(C)c1C(=O)[O-]	mol35877	CCOC(=O)c1cc(C)nc(C)c1C(=O)O
1.5	QSARToolbox	2	1	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14996	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.39999997615814	QSARToolbox	1	0	CCOC(=[OH+])c1cc2c([nH]1)-c1cccnc1C(=O)C2=O,CCOC(=O)c1cc2c([nH]1)-c1ccc[nH+]c1C(=O)C2=O,CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=[OH+],CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=[OH+])C2=O	CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	mol35878	CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O
3.53999996185303	QSARToolbox	1	0	CCOC(=[OH+])c1cc2c(O)c(O)c3ncccc3c2[nH]1,CCOC(=O)c1cc2c(O)c(O)c3[nH+]cccc3c2[nH]1	CCOC(=O)c1cc2c(O)c(O)c3ncccc3c2[nH]1,CCOC(=O)c1cc2c(O)c([O-])c3[nH+]cccc3c2[nH]1,CCOC(=O)c1cc2c([O-])c(O)c3[nH+]cccc3c2[nH]1	mol35879	CCOC(=O)c1cc2c(O)c(O)c3ncccc3c2[nH]1
9.57999992370606	QSARToolbox	1	0	CCOC(=O)c1ccc(CC[NH3+])cc1	CCOC(=O)c1ccc(CCN)cc1	mol13268	CCOC(=O)c1ccc(CCN)cc1
4.1100001335144	QSARToolbox	1	0	CCOC(=[OH+])c1ccc(CON)cc1,CCOC(=O)c1ccc(CO[NH3+])cc1	CCOC(=O)c1ccc(CON)cc1	mol31884	CCOC(=O)c1ccc(CON)cc1
7.78000020980835	QSARToolbox	1	0	CCOC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CCOC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35880	CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.09000015258789	QSARToolbox	1	0	CCOC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CCOC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol35881	CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
3.03999996185303	QSARToolbox	1	0	CCOC(=O)c1cnc([NH3+])s1,CCOC(=O)c1c[nH+]c(N)s1	CCOC(=O)c1cnc(N)s1	mol14164	CCOC(=O)c1cnc(N)s1
2.76999998092651	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c(N(C)C)s1,CCOC(=O)c1cnc([NH+](C)C)s1	CCOC(=O)c1cnc(N(C)C)s1	mol13883	CCOC(=O)c1cnc(N(C)C)s1
9.10000038146973	QSARToolbox	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
8.5	QSARToolbox	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
9.5	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.09999990463257	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.09000015258789	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
8.35000038146973	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccc([N+](=O)[O-])cc2c1[O-],CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]	mol15469	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O
7.5	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccc([N+](=O)[O-])cc2c1[O-],CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]	mol15469	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O
9.75	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
8.80000019073486	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
3.88000011444092	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c2ccccc2c1OCC	CCOC(=O)c1cnc2ccccc2c1OCC	mol14965	CCOC(=O)c1cnc2ccccc2c1OCC
7.46000003814697	QSARToolbox	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
9.01000022888184	QSARToolbox	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
2.34999990463257	QSARToolbox	0	-1	CCOC(=NC#N)NC#N	CCOC(=NC#N)[N-]C#N	mol35882	CCOC(=NC#N)NC#N
2.50999999046326	QSARToolbox	0	-1	CCO[C@@H]1CCCC[C@H]1CC(=O)O	CCO[C@@H]1CCCC[C@H]1CC(=O)[O-]	mol35883	CCOC1CCCCC1CC(=O)O
4.80000019073486	QSARToolbox	1	0	CCOCC[NH+](C)c1ccccc1	CCOCCN(C)c1ccccc1	mol13947	CCOCCN(C)c1ccccc1
4.09999990463257	QSARToolbox	1	0	CCOCC[NH+](CCOCC)c1ccccc1	CCOCCN(CCOCC)c1ccccc1	mol15256	CCOCCN(CCOCC)c1ccccc1
4.59999990463257	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(C)cc1	CCOCCNc1ccc(C)cc1	mol13946	CCOCCNc1ccc(C)cc1
3.27999997138977	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(Cl)cc1	CCOCCNc1ccc(Cl)cc1	mol13952	CCOCCNc1ccc(Cl)cc1
4.98999977111816	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(OC)cc1	CCOCCNc1ccc(OC)cc1	mol13266	CCOCCNc1ccc(OC)cc1
4.23999977111816	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(C)c1	CCOCCNc1cccc(C)c1	mol13945	CCOCCNc1cccc(C)c1
3.67000007629395	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(OC)c1	CCOCCNc1cccc(OC)c1	mol13267	CCOCCNc1cccc(OC)c1
2.50999999046326	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(C(F)(F)F)c1	CCOCCNc1cccc(C(F)(F)F)c1	mol35884	CCOCCNc1cccc(C(F)(F)F)c1
4.40000009536743	QSARToolbox	2	1	CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
4.90000009536743	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
3.79999995231628	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
4.80000019073486	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
3.70000004768372	QSARToolbox	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
4.90000009536743	QSARToolbox	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
7.01999998092651	QSARToolbox	-1	-2	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	CCO[CH-]P(=O)([O-])O,CCOCP(=O)([O-])[O-]	mol28898	CCOCP(=O)(O)O
4.98000001907349	QSARToolbox	0	-1	CCON=C(CC)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O,CCO[NH+]=C(CC)C1=C([O-])C[C@@H](c2c(C)cc(C)cc2C)CC1=O	CCON=C(CC)C1=C([O-])C[C@@H](c2c(C)cc(C)cc2C)CC1=O,CCON=C(CC)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)[CH-]C1=O,CCON=C(CC)C1=C(O)[CH-][C@@H](c2c(C)cc(C)cc2C)CC1=O	mol35885	CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
9.35000038146973	QSARToolbox	1	0	CCOP(=O)(CCC[NH+](CC)CC)OCC	CCOP(=O)(CCCN(CC)CC)OCC	mol1886	CCOP(=O)(CCCN(CC)CC)OCC
8.57999992370606	QSARToolbox	1	0	CCOP(=O)(CCC[NH+](CC)CC)OCC	CCOP(=O)(CCCN(CC)CC)OCC	mol1886	CCOP(=O)(CCCN(CC)CC)OCC
5.67000007629395	QSARToolbox	1	0	CCOP(=[OH+])(CCN1CCOCC1)OCC,CCOP(=O)(CC[NH+]1CCOCC1)OCC	CCOP(=O)(CCN1CCOCC1)OCC	mol35886	CCOP(=O)(CCN1CCOCC1)OCC
6.53999996185303	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCCCC1)OCC,CCOP(=[OH+])(CN1CCCCC1)OCC	CCOP(=O)(CN1CCCCC1)OCC	mol35888	CCOP(=O)(CN1CCCCC1)OCC
3.90000009536743	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCOCC1)OCC	CCOP(=O)(CN1CCOCC1)OCC	mol14318	CCOP(=O)(CN1CCOCC1)OCC
4.0	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCOCC1)OCC	CCOP(=O)(CN1CCOCC1)OCC	mol14318	CCOP(=O)(CN1CCOCC1)OCC
6.3899998664856	QSARToolbox	1	0	CCOP(=[OH+])(CNC(C)(C)C)OCC,CCOP(=O)(C[NH2+]C(C)(C)C)OCC	CCOP(=O)(CNC(C)(C)C)OCC	mol35889	CCOP(=O)(CNC(C)(C)C)OCC
6.69999980926514	QSARToolbox	1	0	CCOP(=O)(C[NH2+]C1CCCCC1)OCC,CCOP(=[OH+])(CNC1CCCCC1)OCC	CCOP(=O)(CNC1CCCCC1)OCC	mol35890	CCOP(=O)(CNC1CCCCC1)OCC
6.6399998664856	QSARToolbox	1	0	CCOP(=O)(C[NH2+]CC(C)C)OCC,CCOP(=[OH+])(CNCC(C)C)OCC	CCOP(=O)(CNCC(C)C)OCC	mol35891	CCOP(=O)(CNCC(C)C)OCC
5.5	QSARToolbox	1	0	CCOP(=O)(C[NH2+]Cc1ccccc1)OCC,CCOP(=[OH+])(CNCc1ccccc1)OCC	CCOP(=O)(CNCc1ccccc1)OCC	mol35892	CCOP(=O)(CNCc1ccccc1)OCC
4.44999980926514	QSARToolbox	0	-1	CCOP(=O)(NP(=O)(OCC)OCC)OCC	CCOP(=O)([N-]P(=O)(OCC)OCC)OCC	mol10823	CCOP(=O)(NP(=O)(OCC)OCC)OCC
2.07999992370605	QSARToolbox	0	-1	CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC	CCOP(=O)([N-]S(=O)(=O)c1ccccc1)OCC	mol11485	CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC
2.35999989509583	QSARToolbox	0	-1	CCOP(=O)(NS(C)(=O)=O)OCC	CCOP(=O)([N-]S(C)(=O)=O)OCC	mol9522	CCOP(=O)(NS(C)(=O)=O)OCC
9.39999961853027	QSARToolbox	1	0	CCOP(=O)(OCC)OCCC[NH+](CC)CC	CCOP(=O)(OCC)OCCCN(CC)CC	mol5882	CCOP(=O)(OCC)OCCCN(CC)CC
8.39999961853027	QSARToolbox	1	0	CCOP(=O)(OCC)OCC[NH+](CC)CC	CCOP(=O)(OCC)OCCN(CC)CC	mol1441	CCOP(=O)(OCC)OCCN(CC)CC
7.73000001907349	QSARToolbox	1	0	CCOP(=O)(OCC)SCC[NH+](C)C	CCOP(=O)(OCC)SCCN(C)C	mol2485	CCOP(=O)(OCC)SCCN(C)C
2.22000002861023	QSARToolbox	1	0	CCOP(=O)(OCC)c1ccc([NH3+])cc1	CCOP(=O)(OCC)c1ccc(N)cc1	mol23973	CCOP(=O)(OCC)c1ccc(N)cc1
3.08999991416931	QSARToolbox	1	0	CCOP(=O)(OCC)c1cccc([NH3+])c1	CCOP(=O)(OCC)c1cccc(N)c1	mol23974	CCOP(=O)(OCC)c1cccc(N)c1
8.11999988555908	QSARToolbox	1	0	CCOP(=S)(OCC)OCC[NH+](C)C	CCOP(=S)(OCC)OCCN(C)C	mol5839	CCOP(=S)(OCC)OCCN(C)C
8.60999965667725	QSARToolbox	0	-1	CCO[P@](=O)([O-])[C@@](C)([NH3+])CC,CCO[P@](=O)(O)[C@@](C)(N)CC	CCO[P@](=O)([O-])[C@@](C)(N)CC	mol35894	CCOP(=O)(O)C(C)(N)CC
1.97000002861023	QSARToolbox	0	-1	CCO[P@](=O)(O)CCC(C)C	CCO[P@](=O)(O)[CH-]CC(C)C,CCO[P@](=O)([O-])CCC(C)C	mol35896	CCOP(=O)(O)CCC(C)C
1.21000003814697	QSARToolbox	0	-1	CCO[P@@](=O)(O)CCC[P@@](=O)(O)OCC	CCO[P@@](=O)(O)CCC[P@@](=O)([O-])OCC,CCO[P@@](=O)(O)[CH-]CC[P@@](=O)(O)OCC	mol35897	CCOP(=O)(O)CCCP(=O)(O)OCC
0.860000014305115	QSARToolbox	0	-1	CCO[P@@](=O)(O)COc1cc(Cl)c(Cl)cc1Cl	CCO[P@@](=O)([O-])COc1cc(Cl)c(Cl)cc1Cl	mol11121	CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl
0.930000007152557	QSARToolbox	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1	CCO[P@](=O)([O-])COc1ccc(Cl)cc1	mol11138	CCOP(=O)(O)COc1ccc(Cl)cc1
0.920000016689301	QSARToolbox	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1Cl	CCO[P@](=O)([O-])COc1ccc(Cl)cc1Cl	mol11125	CCOP(=O)(O)COc1ccc(Cl)cc1Cl
0.959999978542328	QSARToolbox	0	-1	CCO[P@@](=O)(O)COc1ccccc1Cl	CCO[P@@](=O)([O-])COc1ccccc1Cl	mol11137	CCOP(=O)(O)COc1ccccc1Cl
1.79999995231628	QSARToolbox	0	-1	CCO[P@](=O)(O)NS(=O)(=O)c1ccccc1	CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1,CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14470	CCOP(=O)(O)NS(=O)(=O)c1ccccc1
4.82999992370606	QSARToolbox	0	-1	CCO[C@@H]1C[C@@H]1C(=O)O	CCO[C@@H]1C[C@@H]1C(=O)[O-]	mol35898	CCO[C@@H]1C[C@@H]1C(=O)O
4.46000003814697	QSARToolbox	0	-1	CCO[C@@H]1C[C@H]1C(=O)O	CCO[C@@H]1C[C@H]1C(=O)[O-]	mol35899	CCO[C@@H]1C[C@H]1C(=O)O
3.1800000667572	QSARToolbox	1	0	CCOc1c(C#N)c[nH+]c2ccccc12	CCOc1c(C#N)cnc2ccccc12	mol15735	CCOc1c(C#N)cnc2ccccc12
7.34999990463257	QSARToolbox	0	-1	CCOc1cc(C)nc(N2N=C(C)CC2=O)n1	CCOc1cc(C)nc(-n2nc(C)[cH-]c2=O)n1	mol35900	CCOc1cc(C)nc(N2N=C(C)CC2=O)n1
7.03999996185303	QSARToolbox	1	0	CCOc1cc(Cc2cnc([NH3+])nc2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)[OH2+],CCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)[nH+]c2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)nc2[NH3+])cc(OCC)c1C(C)(C)O	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O	mol35901	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O
8.48999977111816	QSARToolbox	1	0	CCOc1cc(C(=[OH+])OCCN(CC)CC)cc(OCC)c1OCC,CCOc1cc(C(=O)OCC[NH+](CC)CC)cc(OCC)c1OCC	CCOc1cc(C(=O)OCCN(CC)CC)cc(OCC)c1OCC	mol35902	CCOc1cc(C(=O)OCCN(CC)CC)cc(OCC)c1OCC
3.98000001907349	QSARToolbox	0	-1	CCOc1cc[n+](O)c(C(=O)[O-])c1,CCOc1cc[n+]([O-])c(C(=O)O)c1	CCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25190	CCOc1cc[n+]([O-])c(C(=O)O)c1
8.92000007629395	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)c(OCC)c1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)c(OCC)c1	CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1	mol35903	CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1
4.53999996185303	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(C)c1	CCOc1ccc(C(=O)[O-])c(C)c1	mol11234	CCOc1ccc(C(=O)O)c(C)c1
4.30999994277954	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(CO)c1	CCOc1ccc(C(=O)O)c(C[O-])c1,CCOc1ccc(C(=O)[O-])c(CO)c1	mol35904	CCOc1ccc(C(=O)O)c(CO)c1
3.85999989509583	QSARToolbox	0	-1	CCOc1ccc(C)c(C(=O)O)c1	CCOc1ccc(C)c(C(=O)[O-])c1	mol11233	CCOc1ccc(C)c(C(=O)O)c1
10.8199996948242	QSARToolbox	1	0	CCOc1ccc(NC(=N)NC(N)=[NH2+])cc1,CCOc1ccc(NC(=[NH2+])NC(=N)N)cc1	CCOc1ccc(NC(=N)NC(=N)N)cc1	mol35905	CCOc1ccc(NC(=N)NC(=N)N)cc1
8.80000019073486	QSARToolbox	1	0	CCOc1ccc(NC(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(NC(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(NC(=O)OCCN(CC)CC)cc1	mol35906	CCOc1ccc(NC(=O)OCCN(CC)CC)cc1
6.20900011062622	QSARToolbox	0	-1	CCOc1ccc(Nc2nnn[nH]2)cc1	CCOc1ccc([N-]c2nnn[nH]2)cc1,CCOc1ccc(Nc2nnn[n-]2)cc1	mol35908	CCOc1ccc(Nc2nnn[nH]2)cc1
3.85999989509583	QSARToolbox	0	-1	CCOc1ccc([Se]CC(=O)O)cc1	CCOc1ccc([Se]CC(=O)[O-])cc1	mol11379	CCOc1ccc([Se]CC(=O)O)cc1
8.82999992370606	QSARToolbox	0	-1	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1	CCOc1ccc(C(=O)[N-]C(=S)N(CC)CC)cc1	mol15575	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1
9.23999977111816	QSARToolbox	1	0	CCOc1ccc([NH+]=CN(C)C)cc1	CCOc1ccc(N=CN(C)C)cc1	mol32775	CCOc1ccc(N=CN(C)C)cc1
1.72000002861023	QSARToolbox	0	-1	CCOc1ccc(/C=C(\Br)C(=O)C(=O)O)cc1	CCOc1ccc(/C=C(\Br)C(=O)C(=O)[O-])cc1	mol35909	CCOc1ccc(/C=C(\Br)C(=O)C(=O)O)cc1
8.72000026702881	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OC,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OC	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OC	mol35910	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OC
8.77000045776367	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OCC,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OCC	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC	mol35911	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
9.5	QSARToolbox	1	0	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc([NH3+])c2c1,CCOc1ccc2[nH+]c(/C=C/C=C/c3ccccc3)cc(N)c2c1	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc(N)c2c1	mol14632	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc(N)c2c1
9.5	QSARToolbox	1	0	CCOc1ccc2[nH+]c(/C=C/c3ccccc3)cc(N)c2c1,CCOc1ccc2nc(/C=C/c3ccccc3)cc([NH3+])c2c1	CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1	mol15036	CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1
7.1100001335144	QSARToolbox	1	0	CCOc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,CCOc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15068	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
3.73000001907349	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1C	CCOc1cccc(C(=O)[O-])c1C	mol11232	CCOc1cccc(C(=O)O)c1C
3.61999988555908	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1CO	CCOc1cccc(C(=O)[O-])c1CO	mol2409	CCOc1cccc(C(=O)O)c1CO
3.50999999046326	QSARToolbox	0	-1	CCOc1cccc(C)c1C(=O)O	CCOc1cccc(C)c1C(=O)[O-]	mol11231	CCOc1cccc(C)c1C(=O)O
8.76000022888184	QSARToolbox	1	0	CCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1,CCOc1cccc(NC(=[OH+])OCCN(CC)CC)c1	CCOc1cccc(NC(=O)OCCN(CC)CC)c1	mol35912	CCOc1cccc(NC(=O)OCCN(CC)CC)c1
9.60000038146973	QSARToolbox	0	-1	Cc1ccccc1[NH2+]CC[S-],Cc1ccccc1NCCS	Cc1ccccc1NCC[S-]	mol14200	Cc1ccccc1NCCS
6.90000009536743	QSARToolbox	0	-1	Cc1ccccc1NN=C(C#N)C#N	Cc1ccccc1[N-]N=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
9.60000038146973	QSARToolbox	0	-1	Cc1ccccc1N/N=C([O-])/N=[NH+]/c1ccccc1C,Cc1ccccc1/N=[NH+]/C([O-])=N/Nc1ccccc1C,Cc1ccccc1/N=N/C(O)=N/Nc1ccccc1C,Cc1ccccc1/N=N/C([O-])=N/[NH2+]c1ccccc1C	Cc1ccccc1/N=N/C([O-])=N/Nc1ccccc1C,Cc1ccccc1/N=N/C(O)=N/[N-]c1ccccc1C	mol35913	Cc1ccccc1/N=N/C(O)=NNc1ccccc1C
6.02899980545044	QSARToolbox	0	-1	Cc1ccccc1Nc1nnn[nH]1	Cc1ccccc1Nc1nnn[n-]1,Cc1ccccc1[N-]c1nnn[nH]1	mol25914	Cc1ccccc1Nc1nnn[nH]1
11.4799995422363	QSARToolbox	0	-1	Cc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O	Cc1ccccc1/C=C1\[N-]C(=O)N(c2ccccc2)C1=O	mol35915	Cc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O
7.30999994277954	QSARToolbox	0	-1	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-],Cc1cccnc1[NH+]=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol35916	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.63700008392334	QSARToolbox	0	-1	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1O,Cc1cccnc1[NH+]=Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc[nH+]c1N=Cc1cc([N+](=O)[O-])ccc1[O-]	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1[O-]	mol35917	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1O
5.57800006866455	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1[NH+]=Cc1cccc([N+](=O)[O-])c1[O-]	Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O,Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1[O-],Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1[O-]	mol35918	Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O
10.5	QSARToolbox	0	-1	Cc1ccc[nH+]c1/C=N/[O-],Cc1cccnc1/C=N/O	Cc1cccnc1/C=N/[O-]	mol12996	Cc1cccnc1/C=N/O
8.35000038146973	QSARToolbox	1	0	Cc1ccn(C)c2[nH+]c3ccccc3c1-2	Cc1ccn(C)c2nc3ccccc3c1-2	mol15805	Cc1ccn(C)c2nc3ccccc3c1-2
3.66000008583069	QSARToolbox	1	0	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([N+](=O)[O-])cc2)n1,Cc1cc[nH+]c(N=Cc2ccc([N+](=O)[O-])cc2)n1	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1	mol32778	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1
4.15000009536743	QSARToolbox	1	0	Cc1cc[nH+]c(N=Cc2ccccc2[O-])[nH+]1,Cc1cc[nH+]c([NH+]=Cc2ccccc2[O-])n1,Cc1ccnc([NH+]=Cc2ccccc2[O-])[nH+]1,Cc1ccnc([NH+]=Cc2ccccc2O)n1,Cc1cc[nH+]c(N=Cc2ccccc2O)n1,Cc1ccnc(N=Cc2ccccc2O)[nH+]1	Cc1ccnc([NH+]=Cc2ccccc2[O-])n1,Cc1cc[nH+]c(N=Cc2ccccc2[O-])n1,Cc1ccnc(N=Cc2ccccc2[O-])[nH+]1,Cc1ccnc(N=Cc2ccccc2O)n1	mol35919	Cc1ccnc(N=Cc2ccccc2O)n1
5.36999988555908	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1	mol14979	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1
5.71000003814697	QSARToolbox	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
4.09999990463257	QSARToolbox	1	0	Cc1ccn[nH+]c1C,Cc1cc[nH+]nc1C	Cc1ccnnc1C	mol4027	Cc1ccnnc1C
3.55999994277954	QSARToolbox	1	0	Cc1cn(C)[nH+]c1C	Cc1cn(C)nc1C	mol12366	Cc1cn(C)nc1C
5.30000019073486	QSARToolbox	1	0	Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1	Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15294	Cc1cn2nc(-c3ccccc3)cc(C)c2n1
5.09999990463257	QSARToolbox	1	0	Cc1cn2nc(-c3ccccc3)ccc2[nH+]1,Cc1cn2[nH+]c(-c3ccccc3)ccc2n1	Cc1cn2nc(-c3ccccc3)ccc2n1	mol14520	Cc1cn2nc(-c3ccccc3)ccc2n1
6.0	QSARToolbox	0	-1	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1C	Cc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1C	mol15457	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1C
5.53999996185303	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12	mol5112	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12
5.34000015258789	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12	Cc1cnc2c(c1)c(C)c(C)c1cccnc12	mol5115	Cc1cnc2c(c1)c(C)c(C)c1cccnc12
6.07000017166138	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
5.90000009536743	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.26999998092651	QSARToolbox	1	0	Cc1c[nH+]c2c(c1)cc(C)c1cc(C)cnc12,Cc1cnc2c(c1)cc(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12	mol5117	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12
6.44999980926514	QSARToolbox	1	0	Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C,Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C	mol5109	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
5.92999982833862	QSARToolbox	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.57000017166138	QSARToolbox	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.98999977111816	QSARToolbox	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.23000001907349	QSARToolbox	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.0	QSARToolbox	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
5.61999988555908	QSARToolbox	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
3.49000000953674	QSARToolbox	1	0	Cc1cnc2cnc[nH+]c2n1,Cc1cnc2c[nH+]cnc2n1,Cc1c[nH+]c2cncnc2n1,Cc1cnc2cncnc2[nH+]1	Cc1cnc2cncnc2n1	mol4829	Cc1cnc2cncnc2n1
3.57999992370605	QSARToolbox	1	0	Cc1c[nH+]n(C)c1C	Cc1cnn(C)c1C	mol12363	Cc1cnn(C)c1C
2.04999995231628	QSARToolbox	1	0	Cc1c[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)O	Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H](N)C(=O)O	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
4.1100001335144	QSARToolbox	1	0	Cc1c[nH+]nc(C)c1,Cc1cn[nH+]c(C)c1	Cc1cnnc(C)c1	mol4028	Cc1cnnc(C)c1
3.1800000667572	QSARToolbox	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
4.13000011444092	QSARToolbox	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
4.55000019073486	QSARToolbox	0	-1	Cc1coc(C)c1C(=O)O	Cc1coc(C)c1C(=O)[O-]	mol12941	Cc1coc(C)c1C(=O)O
5.3600001335144	QSARToolbox	1	0	Cc1csc2[nH+]ccn12	Cc1csc2nccn12	mol13529	Cc1csc2nccn12
2.25999999046326	QSARToolbox	0	-1	Cc1[nH+][nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]	Cc1n[nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[n-]c(C(=O)O)c1[N+](=O)[O-]	mol12710	Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]
5.01999998092651	QSARToolbox	1	0	Cc1n[nH]c2c(N)nc[nH+]c12,Cc1[nH+][nH]c2c(N)ncnc12,Cc1n[nH]c2c([NH3+])ncnc12,Cc1n[nH]c2c(N)[nH+]cnc12	Cc1n[nH]c2c(N)ncnc12	mol4916	Cc1n[nH]c2c(N)ncnc12
4.94999980926514	QSARToolbox	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.84000015258789	QSARToolbox	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.6100001335144	QSARToolbox	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.6100001335144	QSARToolbox	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
3.59999990463257	QSARToolbox	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.55999994277954	QSARToolbox	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
4.51999998092651	QSARToolbox	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
4.65000009536743	QSARToolbox	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.75	QSARToolbox	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
11.3000001907349	QSARToolbox	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
6.96999979019165	QSARToolbox	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)sc1C	mol14982	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C
7.0	QSARToolbox	1	0	Cc1[nH]c(-c2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2)[nH]c1C	mol13746	Cc1nc(-c2ccccc2)[nH]c1C
7.0	QSARToolbox	1	0	Cc1[nH]c(-c2ccccc2SCc2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C	mol15428	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C
2.9300000667572	QSARToolbox	1	0	Cc1[nH+]c2c([nH+]c1C)[C@@H]([O-])NC=N2,Cc1nc2c([nH+]c1C)N=CN[C@@H]2O,Cc1nc2c([nH+]c1C)[NH+]=CN[C@@H]2[O-],Cc1nc2c([nH+]c1C)[C@@H](O)NC=N2,Cc1nc2c([nH+]c1C)[C@@H]([O-])NC=[NH+]2,Cc1nc2c(nc1C)[C@@H](O)NC=[NH+]2	Cc1nc2c(nc1C)[C@@H]([O-])NC=[NH+]2,Cc1nc2c(nc1C)[C@@H](O)NC=N2,Cc1nc2c([nH+]c1C)[C@@H]([O-])NC=N2,Cc1nc2c([nH+]c1C)N=CN[C@@H]2[O-]	mol35920	Cc1nc2c(nc1C)C(O)NC=N2
5.96999979019165	QSARToolbox	1	0	Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C,Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	mol19480	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C
9.75	QSARToolbox	0	-1	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	Cc1nc2c(O)ccc([O-])c2n1C,Cc1[nH+]c2c([O-])ccc([O-])c2n1C,Cc1nc2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
6.46999979019165	QSARToolbox	1	0	Cc1[nH+]c2c(O)ccc(O)c2n1C	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
11.039999961853	QSARToolbox	1	0	O=[N+]([O-])c1ccc(N2CCNCC[NH2+]CCNCC2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]2CCNCCNCCNCC2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N2CCNCCNCC[NH2+]CC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	mol35921	O=[N+]([O-])c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1
4.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NC(=S)Sc2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]C(=S)Sc2ccccc2)cc1	mol35922	O=[N+]([O-])c1ccc(NC(=S)Sc2ccccc2)cc1
10.1099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NC=S)cc1	O=[N+]([O-])c1ccc([N-]C=S)cc1	mol12606	O=[N+]([O-])c1ccc(NC=S)cc1
3.75	QSARToolbox	2	1	O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)[nH+]c1	mol35923	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
0.959999978542328	QSARToolbox	3	2	O=[N+]([O-])c1ccc(N[NH+]=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	mol35923	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
0.579999983310699	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2ccc3ccccc3n2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3n2)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3n2)[nH+]c1	O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3n2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3n2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3n2)nc1	mol35928	O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3n2)nc1
3.99000000953674	QSARToolbox	1	0	O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)[nH+]c1	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1	mol35929	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1
0.300000011920929	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)[nH+]c1	mol35929	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1
0.100000001490116	QSARToolbox	2	1	O=[N+]([O-])c1ccc(N/[NH+]=C/c2nccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2nccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc(N/N=C/c2[nH+]ccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2[nH+]ccc3ccccc23)nc1,O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2[nH+]ccc3ccccc23)nc1	O=[N+]([O-])c1ccc([NH2+]/N=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/N=C/c2[nH+]ccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/N=C/c2nccc3ccccc23)[nH+]c1	mol35930	O=[N+]([O-])c1ccc(N/N=C/c2nccc3ccccc23)nc1
4.64400005340576	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1	O=[N+]([O-])c1ccc(Nc2nn[n-]n2)cc1	mol20341	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1
7.05000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]c2ccccc2)cc1	mol28622	O=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccccc2)cc1
0.349999994039536	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14688	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1
3.07999992370605	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
9.8100004196167	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14929	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1
2.34999990463257	QSARToolbox	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
12.8400001525879	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
12.8900003433228	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
10.8599996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35931	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
9.93000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35931	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
9.10999965667725	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35932	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
7.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35932	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
15.539999961853	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol35933	O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
4.55000019073486	QSARToolbox	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
3.11999988555908	QSARToolbox	1	0	O=[N+]([O-])c1ccc(C=[NH+]c2ncccn2)cc1,O=[N+]([O-])c1ccc(C=Nc2nccc[nH+]2)cc1	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1	mol32600	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1
7.40999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.34000015258789	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35934	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
4.76000022888184	QSARToolbox	2	1	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	mol35935	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
2.95000004768372	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1	mol14854	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
2.64000010490417	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1	mol15299	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1
2.35999989509583	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1	mol15298	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1
10.3000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NC=S)c1	O=[N+]([O-])c1cccc([N-]C=S)c1	mol12605	O=[N+]([O-])c1cccc(NC=S)c1
8.13000011444092	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([N-]S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	mol35936	O=[N+]([O-])c1cccc(NS(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
5.06500005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Nc2nnn[nH]2)c1	O=[N+]([O-])c1cccc(Nc2nnn[n-]2)c1,O=[N+]([O-])c1cccc([N-]c2nnn[nH]2)c1	mol35937	O=[N+]([O-])c1cccc(Nc2nnn[nH]2)c1
3.25	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
6.78000020980835	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCN3CCOCC3)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCN3CCOCC3)c12,O=[N+]([O-])c1cccc2nccc(NCC[NH+]3CCOCC3)c12	O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12	mol35938	O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12
2.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
0.519999980926514	QSARToolbox	3	2	O=[N+]([O-])c1ccc[nH+]c1N[NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1NN=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+][NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+]N=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+]N=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1N[NH+]=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+][NH+]=C(c1ccccn1)c1ccccn1	O=[N+]([O-])c1ccc[nH+]c1NN=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1N[NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+]N=C(c1ccccn1)c1ccccn1,O=[N+]([O-])c1ccc[nH+]c1N[NH+]=C(c1ccccn1)c1ccccn1,O=[N+]([O-])c1cccnc1[NH2+]N=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1NN=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+][NH+]=C(c1ccccn1)c1ccccn1	mol35939	O=[N+]([O-])c1cccnc1NN=C(c1ccccn1)c1ccccn1
4.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1	O=[N+]([O-])c1n[n-]c(Oc2ccccc2)n1	mol15701	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1
2.0	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cncn2)n1	O=[N+]([O-])c1n[n-]c(-n2cncn2)n1	mol13839	O=[N+]([O-])c1n[nH]c(-n2cncn2)n1
4.32999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c2nc3[nH]nc([N+](=O)[O-])c3nc12	O=[N+]([O-])c1n[n-]c2nc3[nH]nc([N+](=O)[O-])c3nc12	mol35940	O=[N+]([O-])c1n[nH]c2nc3[nH]nc([N+](=O)[O-])c3nc12
0.920000016689301	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc([N+](=O)[O-])n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc([N+](=O)[O-])n2)n1	mol35941	O=[N+]([O-])c1n[nH]c(-n2cnc([N+](=O)[O-])n2)n1
2.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1nnn(Cc2nnn[nH]2)n1	O=[N+]([O-])c1nnn([CH-]c2nnn[nH]2)n1,O=[N+]([O-])c1nnn(Cc2nnn[n-]2)n1	mol35942	O=[N+]([O-])c1nnn(Cc2nnn[nH]2)n1
6.59999990463257	QSARToolbox	1	0	O=NN1CCCC[C@H]1c1ccc[nH+]c1,O=N[NH+]1CCCC[C@H]1c1cccnc1	O=NN1CCCC[C@H]1c1cccnc1	mol35943	O=NN1CCCC[C@H]1c1cccnc1
3.32999992370605	QSARToolbox	0	-1	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1	O=N[N-]c1nc([N+](=O)[O-])nn1-c1ccccc1	mol15169	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1
12.6999998092651	QSARToolbox	-1	-2	O=P([N-]c1ccccc1)(Nc1ccccc1)Oc1ccccc1	O=P([N-]c1ccccc1)([N-]c1ccccc1)Oc1ccccc1	mol29056	O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccccc1
5.15000009536743	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1cnn[nH]1	O=S(=O)(Cc1ccccc1)c1cnn[n-]1	mol15790	O=S(=O)(Cc1ccccc1)c1cnn[nH]1
8.67000007629395	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1ncc[nH]1	O=S(=O)(Cc1ccccc1)c1ncc[n-]1	mol15725	O=S(=O)(Cc1ccccc1)c1ncc[nH]1
6.23000001907349	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1ncn[nH]1	O=S(=O)(Cc1ccccc1)c1ncn[n-]1	mol15791	O=S(=O)(Cc1ccccc1)c1ncn[nH]1
12.3000001907349	QSARToolbox	-1	-2	O=S(=O)([N-]C1CCCCC1)NC1CCCCC1	O=S(=O)([N-]C1CCCCC1)[N-]C1CCCCC1	mol35944	O=S(=O)(NC1CCCCC1)NC1CCCCC1
12.5500001907349	QSARToolbox	-1	-2	O=S(=O)([N-]CCc1nc2ccccc2[nH]1)c1ccccc1,O=S(=O)(NCCc1nc2ccccc2[n-]1)c1ccccc1	O=S(=O)([N-]CCc1nc2ccccc2[n-]1)c1ccccc1	mol35945	O=S(=O)(NCCc1nc2ccccc2[nH]1)c1ccccc1
10.3500003814697	QSARToolbox	0	-1	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	N#Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15464	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
11.6000003814697	QSARToolbox	-1	-2	O=S(=O)([N-]Cc1nc2ccccc2[nH]1)c1ccccc1,O=S(=O)(NCc1nc2ccccc2[n-]1)c1ccccc1	O=S(=O)([N-]Cc1nc2ccccc2[n-]1)c1ccccc1	mol35946	O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1
8.0	QSARToolbox	0	-1	O=S(=O)(Nc1ccccn1)Nc1ccccn1	O=S(=O)([N-]c1ccccn1)Nc1ccccn1	mol35947	O=S(=O)(Nc1ccccn1)Nc1ccccn1
8.19999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccccn1)c1ccccc1	O=S(=O)([N-]c1ccccn1)c1ccccc1	mol11642	O=S(=O)(Nc1ccccn1)c1ccccc1
5.73000001907349	QSARToolbox	0	-1	O=S(=O)(Nc1nccs1)c1ccccc1	O=S(=O)([N-]c1nccs1)c1ccccc1	mol15723	O=S(=O)(Nc1nccs1)c1ccccc1
6.09000015258789	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1cnn[nH]1	[O-][S@@+](Cc1ccccc1)c1cnn[n-]1	mol13469	[O-][S+](Cc1ccccc1)c1cnn[nH]1
9.80000019073486	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1ncc[nH]1	[O-][S@@+](Cc1ccccc1)c1ncc[n-]1	mol13405	[O-][S+](Cc1ccccc1)c1ncc[nH]1
7.38000011444092	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1ncn[nH]1	[O-][S@@+](Cc1ccccc1)c1ncn[n-]1	mol13468	[O-][S+](Cc1ccccc1)c1ncn[nH]1
6.94000005722046	QSARToolbox	0	-1	O=S1(=O)N=CNc2cccnc21	O=S1(=O)N=C[N-]c2cccnc21	mol12857	O=S1(=O)N=CNc2cccnc21
6.71000003814697	QSARToolbox	0	-1	O=S1(=O)N=CNc2ccncc21	O=S1(=O)N=C[N-]c2ccncc21	mol12855	O=S1(=O)N=CNc2ccncc21
5.59000015258789	QSARToolbox	0	-1	O=S1(=O)N=CNc2nc[nH]c21	O=S1(=O)N=CNc2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
0.300000011920929	QSARToolbox	1	0	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc([NH2+]Cc3ccccc3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21	mol35950	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21
3.0699999332428	QSARToolbox	1	0	[O-][n+]1c[nH]c2[nH+]cnc(NCc3ccccc3)c21,O[n+]1c[nH]c2ncnc(NCc3ccccc3)c21,[O-][n+]1c[nH]c2ncnc([NH2+]Cc3ccccc3)c21,[O-][n+]1c[nH]c2nc[nH+]c(NCc3ccccc3)c21	[O-][n+]1c[nH]c2ncnc(NCc3ccccc3)c21,O[n+]1c[n-]c2ncnc(NCc3ccccc3)c21,O[n+]1c[nH]c2ncnc([N-]Cc3ccccc3)c21	mol35951	[O-][n+]1c[nH]c2ncnc(NCc3ccccc3)c21
3.25	QSARToolbox	1	0	O[n+]1ccc(N2CCOCC2)cc1,[O-][n+]1ccc([NH+]2CCOCC2)cc1	[O-][n+]1ccc(N2CCOCC2)cc1	mol35952	[O-][n+]1ccc(N2CCOCC2)cc1
1.3400000333786	QSARToolbox	1	0	[O-][n+]1ccccc1-c1nn[nH+][nH]1,O[n+]1ccccc1-c1nnn[nH]1,[O-][n+]1ccccc1-c1[nH]nn[nH+]1,[O-][n+]1ccccc1-c1n[nH+]n[nH]1	[O-][n+]1ccccc1-c1nnn[nH]1,O[n+]1ccccc1-c1nnn[n-]1	mol35953	[O-][n+]1ccccc1-c1nnn[nH]1
2.85999989509583	QSARToolbox	1	0	[O-][n+]1c[nH+]c(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc([NH2+]Cc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc(NCc2ccccc2)c2[nH+]c[nH]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
2.66000008583069	QSARToolbox	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]c[nH+]c2c1NCc1ccccc1,[O-][n+]1c[nH+]c2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1[NH2+]Cc1ccccc1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
12.0	QSARToolbox	0	-1	O=C(C=C(O)c1ccccc1)c1ccccc1	O=C(C=C([O-])c1ccccc1)c1ccccc1	mol35954	O=C(C=C(O)c1ccccc1)c1ccccc1
5.84000015258789	QSARToolbox	1	0	OC(=Cc1ccc[nH+]c1)c1ccccc1	OC(=Cc1cccnc1)c1ccccc1	mol15767	OC(=Cc1cccnc1)c1ccccc1
6.21000003814697	QSARToolbox	1	0	OC(=Cc1cc[nH+]cc1)c1ccccc1	OC(=Cc1ccncc1)c1ccccc1	mol15768	OC(=Cc1ccncc1)c1ccccc1
6.69999980926514	QSARToolbox	2	1	O=[N+]([O-])c1ccc(N/N=C(O)\[NH+]=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=[NH+]\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=[NH+]\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/[NH+]=C(O)\N=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=N\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/N=C(O)\N=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/N=C([O-])\[NH+]=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=[NH+]\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1	mol35955	O=[N+]([O-])c1ccc(/N=N/C(O)=NNc2ccc([N+](=O)[O-])cc2)cc1
9.30000019073486	QSARToolbox	0	-1	[O-]C(=N\Nc1ccccc1)/[NH+]=N/c1ccccc1,OC(=N\Nc1ccccc1)/N=N/c1ccccc1,[O-]C(=N\[NH2+]c1ccccc1)/N=N/c1ccccc1,[O-]C(=N\Nc1ccccc1)/N=[NH+]/c1ccccc1	OC(=N\[N-]c1ccccc1)/N=N/c1ccccc1,[O-]C(=N\Nc1ccccc1)/N=N/c1ccccc1	mol35956	OC(=NNc1ccccc1)/N=N/c1ccccc1
6.5	QSARToolbox	1	0	O=[N+]([O-])c1ccccc1/N=[NH+]/C(O)=N/Nc1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C([O-])/[NH+]=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C(O)/N=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/[NH+]=N/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=[NH+]/Nc1ccccc1[N+](=O)[O-]	O=[N+]([O-])c1ccccc1/N=[NH+]/C([O-])=N/Nc1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C([O-])/N=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=N/Nc1ccccc1[N+](=O)[O-]	mol35957	O=[N+]([O-])c1ccccc1/N=N/C(O)=NNc1ccccc1[N+](=O)[O-]
1.78999996185303	QSARToolbox	1	0	O=C(O)C#CC[NH+]1CCOCC1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
3.40000009536743	QSARToolbox	0	-1	C=C(SC1CCCCC1)C(=O)O	C=C(SC1CCCCC1)C(=O)[O-]	mol12529	C=C(SC1CCCCC1)C(=O)O
5.86999988555908	QSARToolbox	-1	-2	O=C([O-])C(C(C(=O)O)=C1CCCC1)=C(c1ccccc1)c1ccccc1,O=C([O-])C(=C1CCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1	O=C([O-])C(=C1CCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35958	O=C(O)C(=C1CCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
4.80999994277954	QSARToolbox	-1	-2	O=C([O-])C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1,O=C([O-])C(C(C(=O)O)=C1CCCCC1)=C(c1ccccc1)c1ccccc1	O=C([O-])C(=C1CCCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35960	O=C(O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
1.62999999523163	QSARToolbox	0	-1	O=C(O)C(=O)CP(=O)(O)O	O=C(O)C(=O)CP(=O)([O-])O,O=C([O-])C(=O)CP(=O)(O)O,O=C(O)C(=O)[CH-]P(=O)(O)O	mol28909	O=C(O)C(=O)CP(=O)(O)O
2.92000007629395	QSARToolbox	-1	-2	O=C(O)C(=O)[N-]c1ccc([As](=O)(O)O)cc1,O=C(O)C(=O)Nc1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)Nc1ccc([As](=O)(O)O)cc1	O=C(O)C(=O)Nc1ccc([As](=O)([O-])[O-])cc1,O=C(O)C(=O)[N-]c1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)Nc1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)[N-]c1ccc([As](=O)(O)O)cc1	mol35961	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1
2.01999998092651	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	O=C([O-])C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-],O=C(O)C(=O)[N-]c1ccc([As](=O)(O)O)cc1[N+](=O)[O-],O=C(O)C(=O)Nc1ccc([As](=O)([O-])O)cc1[N+](=O)[O-]	mol35962	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
1.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)/C=C/c1ccc(Br)cc1	O=C([O-])C(=O)/C=C/c1ccc(Br)cc1	mol35963	O=C(O)C(=O)/C=C/c1ccc(Br)cc1
1.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)/C=C/c1ccccc1	O=C([O-])C(=O)/C=C/c1ccccc1	mol13852	O=C(O)C(=O)/C=C/c1ccccc1
6.11999988555908	QSARToolbox	-1	-2	O=C([O-])C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	O=C([O-])C(C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	mol35964	O=C(O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
11.8800001144409	QSARToolbox	-5	-6	O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C@H]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C@H]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)O)P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])O	O=C([O-])[C@H]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-]([C-](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-]	mol35965	O=C(O)C(C(C(=O)O)P(=O)(O)O)P(=O)(O)O
4.82999992370606	QSARToolbox	-3	-4	O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)O,O=C(O)[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)O,O=C(O)[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O,O=C(O)[C@H]([C@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O,O=C([O-])[C@H]([C@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]	O=C(O)[C-]([C-](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O,O=C([O-])[C@H]([C@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O,O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C(O)[C-]([C-](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]	mol35966	O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O
3.44000005722046	QSARToolbox	0	-1	N#CC[C@@H](C(=O)O)c1ccccc1	N#CC[C@@H](C(=O)[O-])c1ccccc1	mol13927	N#CCC(C(=O)O)c1ccccc1
6.84000015258789	QSARToolbox	0	-1	O=CC[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C[CH-][C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=CC[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol35967	O=CCC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.88000011444092	QSARToolbox	0	-1	O=CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C[CH-]C(C(=O)O)(c1ccccc1)c1ccccc1	mol35968	O=CCC(C(=O)O)(c1ccccc1)c1ccccc1
3.92000007629395	QSARToolbox	0	-1	N#CCC[C@@H](C(=O)O)c1ccccc1	N#CCC[C@@H](C(=O)[O-])c1ccccc1	mol13269	N#CCCC(C(=O)O)c1ccccc1
2.02999997138977	QSARToolbox	0	-1	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)O,N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)O,[NH+]#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	mol35969	N#C[Se]C(CCC([Se]C#N)C(=O)O)C(=O)O
3.13000011444092	QSARToolbox	0	-1	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)O,N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)O,[NH+]#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	mol35969	N#C[Se]C(CCC([Se]C#N)C(=O)O)C(=O)O
3.70000004768372	QSARToolbox	0	-1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1	O=C([N-]CCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1,O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1,O=C([N-][C@H](CCCNC(=O)c1ccccc1)C(=O)O)c1ccccc1	mol35970	O=C(NCCCC(NC(=O)c1ccccc1)C(=O)O)c1ccccc1
1.60000002384186	QSARToolbox	1	0	O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C(O)C(N[C@@H](CNC(C(=O)O)C(O)=[OH+])C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(O)=[OH+])C(=O)O)C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(=O)O)C(O)=[OH+])C(=O)O	O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)[O-],O=C(O)C(N[C@@H](C[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)[O-]	mol35971	O=C(O)C(CNC(C(=O)O)C(=O)O)NC(C(=O)O)C(=O)O
10.3199996948242	QSARToolbox	-4	-5	O=C([O-])[C-](CP(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C@@H]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C(O)[C-]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C@@H]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-](CP(=O)([O-])O)P(=O)([O-])O,O=C(O)[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-](CP(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C@@H](CP(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-](CP(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-](CP(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-]([CH-]P(=O)(O)O)P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)([O-])O)P(=O)(O)O,O=C(O)[C@@H](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C@@H](CP(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])O	O=C(O)[C-]([CH-]P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C@@H](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-](CP(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-](CP(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])[O-]	mol35972	O=C(O)C(CP(=O)(O)O)P(=O)(O)O
2.24000000953674	QSARToolbox	0	-1	N#C[C@@H](Cc1ccccc1)C(=O)O	N#C[C@@H](Cc1ccccc1)C(=O)[O-]	mol13922	N#CC(Cc1ccccc1)C(=O)O
2.91000008583069	QSARToolbox	0	-1	O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)N1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
3.20000004768372	QSARToolbox	0	-1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([N-][C@@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol35973	O=C(NC(Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.46000003814697	QSARToolbox	0	-1	C=C(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(C(=O)O)C(F)(F)F	C=C(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(C(=O)[O-])C(F)(F)F	mol35974	C=C(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)O)C(F)(F)F
2.61999988555908	QSARToolbox	0	-1	O=C([O-])[C@H](c1ccccc1)[NH+]1CCS1(=O)=O,O=C(O)[C@H](c1ccccc1)N1CCS1(=O)=O	O=C([O-])[C@H](c1ccccc1)N1CCS1(=O)=O,O=C(O)[C-](c1ccccc1)N1CCS1(=O)=O	mol35975	O=C(O)C(c1ccccc1)N1CCS1(=O)=O
2.61999988555908	QSARToolbox	0	-1	N#C/C(=C\c1ccc(O)cc1)C(=O)O,[NH+]#C/C(=C\c1ccc([O-])cc1)C(=O)O,[NH+]#C/C(=C\c1ccc(O)cc1)C(=O)[O-]	[NH+]#C/C(=C\c1ccc([O-])cc1)C(=O)[O-],N#C/C(=C\c1ccc([O-])cc1)C(=O)O,N#C/C(=C\c1ccc(O)cc1)C(=O)[O-]	mol35976	N#C/C(=C\c1ccc(O)cc1)C(=O)O
5.03000020980835	QSARToolbox	-1	-2	O=C([O-])C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)O,O=C(O)C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)[O-]	mol35977	O=C(O)C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)O
2.60999989509583	QSARToolbox	0	-1	O=C(O)/C(F)=C/c1ccccc1	O=C([O-])/C(F)=C/c1ccccc1	mol23300	O=C(O)/C(F)=C/c1ccccc1
2.24000000953674	QSARToolbox	0	-1	O=C(O)/C(I)=C\c1ccccc1	O=C([O-])/C(I)=C\c1ccccc1	mol23662	O=C(O)/C(I)=C\c1ccccc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)/C(I)=C/c1ccccc1	O=C([O-])/C(I)=C/c1ccccc1	mol23664	O=C(O)/C(I)=C/c1ccccc1
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	mol15021	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCC1
3.58999991416931	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	mol15643	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1
3.20000004768372	QSARToolbox	0	-1	O=C(O)C1(C(=O)Oc2ccccc2)CC1	O=C([O-])C1(C(=O)Oc2ccccc2)CC1	mol35981	O=C(O)C1(C(=O)Oc2ccccc2)CC1
8.05000019073486	QSARToolbox	0	-1	O=C(O)C12CC(C1)C2	O=C([O-])C12CC(C1)C2	mol9547	O=C(O)C12CC(C1)C2
2.79999995231628	QSARToolbox	-1	-2	O=C([O-])C1=C(C(=O)O)[C@@H]2CC[C@H]1C2	O=C([O-])C1=C(C(=O)[O-])[C@H]2CC[C@@H]1C2	mol10896	O=C(O)C1=C(C(=O)O)C2CCC1C2
7.59999990463257	QSARToolbox	-2	-3	O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)NC(=O)/C1=N\[N-]c1ccc(Cl)cc1,O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\Nc1ccc(Cl)cc1,O=C(O)C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc(Cl)cc1	O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc(Cl)cc1	mol35982	O=C(O)C1=C(N=Nc2ccc(Cl)cc2)C(=O)NC(=O)/C1=N\Nc1ccc(Cl)cc1
7.03999996185303	QSARToolbox	-2	-3	O=C(O)C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1	mol35983	O=C(O)C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1
9.10000038146973	QSARToolbox	-2	-3	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc(Cl)cc2)C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc(Cl)cc2)C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc(Cl)cc2)C(=O)[N-]1	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc(Cl)cc2)C(=O)[N-]1	mol35984	O=C1C=C(C(=O)O)/C(=N/Nc2ccc(Cl)cc2)C(=O)N1
8.93000030517578	QSARToolbox	-1	-2	O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1,O=C1C=C(C(=O)O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)N1	O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)[N-]1,O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]1	mol35985	O=C1C=C(C(=O)O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1
9.77999973297119	QSARToolbox	-3	-4	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)O)C(=O)[N-]1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccccc2C(=O)[O-])C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)[N-]1	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)[N-]1	mol35986	O=C1C=C(C(=O)O)/C(=N/Nc2ccccc2C(=O)O)C(=O)N1
13.1000003814697	QSARToolbox	0	-1	O=C([O-])C1=[NH+]CCCN1,O=C(O)C1=NCCCN1	O=C(O)C1=NCCC[N-]1,O=C([O-])C1=NCCCN1	mol35987	O=C(O)C1=NCCCN1
2.53999996185303	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O,O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)[O-]	mol35988	O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
3.88000011444092	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
9.32999992370606	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)[O-])[nH+]1,O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)O)n1,O=C([O-])[C@@H]1CCCN1Cc1cccc(C[NH+]2CCC[C@H]2C(=O)[O-])n1	O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)[O-])n1	mol35989	O=C(O)C1CCCN1Cc1cccc(CN2CCCC2C(=O)O)n1
3.33999991416931	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH+]1c1ccc([N+](=O)[O-])cc1,O=C(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1	mol35990	O=C(O)C1CCCN1c1ccc([N+](=O)[O-])cc1
4.25	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCOC1	O=C([O-])[C@@H]1CCCOC1	mol13570	O=C(O)C1CCCOC1
3.29999995231628	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCCc2no[nH+]c21,O=C([O-])[C@@H]1CCCc2[nH+]onc21,O=C(O)[C@@H]1CCCc2nonc21	O=C([O-])[C@@H]1CCCc2nonc21,O=C(O)[C-]1CCCc2nonc21	mol35991	O=C(O)C1CCCc2nonc21
4.03999996185303	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCc2[nH+]onc2C1,O=C(O)[C@@H]1CCc2nonc2C1,O=C([O-])[C@@H]1CCc2no[nH+]c2C1	O=C([O-])[C@@H]1CCc2nonc2C1	mol35992	O=C(O)C1CCc2nonc2C1
1.20000004768372	QSARToolbox	1	0	O=C(O)[C@@H]1CSc2c(O)ccc[n+]21	O=C(O)[C-]1CSc2c(O)ccc[n+]21,O=C(O)[C@@H]1CSc2c([O-])ccc[n+]21,O=C([O-])[C@@H]1CSc2c(O)ccc[n+]21	mol35993	O=C(O)C1CSc2c(O)ccc[n+]21
4.59999990463257	QSARToolbox	1	0	OC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CN1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	mol35994	O=C(O)C1Cc2c([nH]c3ccccc23)CN1
1.19000005722046	QSARToolbox	0	-1	O=C(O)C1=CC(=O)C(=O)[C@H](C(=O)O)O1	O=C(O)C1=CC(=O)C(=O)[C@H](C(=O)[O-])O1,O=C(O)c1cc(=O)c(=O)[c-](C(=O)O)o1,O=C([O-])C1=CC(=O)C(=O)[C@H](C(=O)O)O1	mol35995	O=C(O)C1=CC(=O)C(=O)C(C(=O)O)O1
10.8100004196167	QSARToolbox	-2	-3	O=C([O-])c1cc(=O)c(=O)[c-](C(=O)O)o1,O=C([O-])C1=CC(=O)C(=O)[C@H](C(=O)[O-])O1,O=C(O)c1cc(=O)c(=O)[c-](C(=O)[O-])o1	O=C([O-])c1cc(=O)c(=O)[c-](C(=O)[O-])o1	mol35995	O=C(O)C1=CC(=O)C(=O)C(C(=O)O)O1
5.42999982833862	QSARToolbox	-4	-5	O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O	O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C-]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCC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3.70000004768372	QSARToolbox	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
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3.5	QSARToolbox	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.30000019073486	QSARToolbox	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)CC(C(=O)[O-])=C(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)=C(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35999	O=C(O)CC(C(=O)O)=C(c1ccccc1)c1ccccc1
5.71000003814697	QSARToolbox	-2	-3	O=C(O)CC(C(=O)[O-])C(=O)[O-],O=C([O-])C[C-](C(=O)O)C(=O)O,O=C([O-])CC(C(=O)[O-])C(=O)O,O=C(O)C[C-](C(=O)[O-])C(=O)O	O=C([O-])CC(C(=O)[O-])C(=O)[O-],O=C(O)C[C-](C(=O)[O-])C(=O)[O-],O=C([O-])C[C-](C(=O)[O-])C(=O)O	mol36001	O=C(O)CC(C(=O)O)C(=O)O
11.4399995803833	QSARToolbox	-5	-6	O=C(O)C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])O)P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)(O)O,O=C(O)C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])[O-]	O=C(O)C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])O	mol36002	O=C(O)CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O
3.74000000953674	QSARToolbox	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.51999998092651	QSARToolbox	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
3.69000005722046	QSARToolbox	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.48999977111816	QSARToolbox	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
6.65999984741211	QSARToolbox	-1	-2	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
3.91000008583069	QSARToolbox	0	-1	N#C[C@@H](CC(=O)O)Cc1ccccc1	N#C[C@@H](CC(=O)[O-])Cc1ccccc1	mol13270	N#CC(CC(=O)O)Cc1ccccc1
4.1100001335144	QSARToolbox	0	-1	O=C(O)C[C@H](Cc1ccccc1)C(=O)O	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
5.6399998664856	QSARToolbox	-1	-2	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
1.94000005722046	QSARToolbox	0	-1	O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)S,O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(O)=[OH+])C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)[C@H](CC(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-]	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(S)=[SH+],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+]	mol36003	O=C(O)CC(C(=O)O)N(CCN(C(=S)S)C(CC(=O)O)C(=O)O)C(=S)S
7.92000007629395	QSARToolbox	-1	-2	O=C([O-])C[C@H]([NH+]=Cc1ccccc1O)C(=O)[O-],O=C(O)C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C(O)C[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C([O-])C[C@H](N=Cc1ccccc1O)C(=O)O,O=C(O)C[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)O	O=C([O-])C[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)C[C@H](N=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])C[C@H](N=Cc1ccccc1[O-])C(=O)O	mol36004	O=C(O)CC(N=Cc1ccccc1O)C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	O=C([O-])C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]	mol36005	O=C(O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
5.19000005722046	QSARToolbox	-1	-2	O=C(O)CC([O-])(CC(=O)O)C(=O)Nc1ccccc1,O=C(O)CC(O)(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC(O)(CC(=O)O)C(=O)Nc1ccccc1	O=C(O)CC([O-])(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC(O)(CC(=O)[O-])C(=O)Nc1ccccc1,O=C([O-])CC(O)(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC([O-])(CC(=O)O)C(=O)Nc1ccccc1	mol36006	O=C(O)CC(O)(CC(=O)O)C(=O)Nc1ccccc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)CC(O)(O)C(F)(F)F	O=C([O-])CC(O)(O)C(F)(F)F,O=C(O)CC([O-])(O)C(F)(F)F	mol36007	O=C(O)CC(O)(O)C(F)(F)F
2.75	QSARToolbox	0	-1	O=C(O)C[C@@H](Oc1ccccc1)C(=O)O	O=C([O-])C[C@@H](Oc1ccccc1)C(=O)O,O=C(O)C[C-](Oc1ccccc1)C(=O)O,O=C(O)C[C@@H](Oc1ccccc1)C(=O)[O-]	mol36008	O=C(O)CC(Oc1ccccc1)C(=O)O
3.45000004768372	QSARToolbox	2	1	Cc1[nH]c2ccc([NH3+])cc2[nH+]1	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.80999994277954	QSARToolbox	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
2.9300000667572	QSARToolbox	1	0	Cc1nc2cnc[nH+]c2nc1C,Cc1nc2c[nH+]cnc2nc1C,Cc1nc2cncnc2[nH+]c1C,Cc1nc2ncncc2[nH+]c1C	Cc1nc2cncnc2nc1C	mol4796	Cc1nc2cncnc2nc1C
4.6100001335144	QSARToolbox	1	0	Cc1nc2[nH+]cccc2[nH]1,Cc1[nH]c2cccnc2[nH+]1	Cc1nc2ncccc2[nH]1	mol13199	Cc1nc2ncccc2[nH]1
2.84999990463257	QSARToolbox	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
4.19000005722046	QSARToolbox	1	0	C/C(=C(/[S-])CCO)N(C=[OH+])Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+]	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N
7.30000019073486	QSARToolbox	1	0	C/C(=C(/[S-])CCO)N(C=[OH+])Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+]	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N
5.65000009536743	QSARToolbox	1	0	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+],C=CCSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,C=CCSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol36010	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
5.0	QSARToolbox	1	0	CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)[nH+]c1N,CC1=C(CC[OH2+])S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)[nH+]c1N	CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N
4.28999996185303	QSARToolbox	1	0	CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)[nH+]c1N,CC1=C(CC[OH2+])S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)[nH+]c1N	CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N
8.0	QSARToolbox	1	0	Cc1ncc(CN2CCCCC2)c([NH3+])n1,Cc1ncc(CN2CCCCC2)c(N)[nH+]1,Cc1nc(N)c(CN2CCCCC2)c[nH+]1,Cc1ncc(C[NH+]2CCCCC2)c(N)n1	Cc1ncc(CN2CCCCC2)c(N)n1	mol36012	Cc1ncc(CN2CCCCC2)c(N)n1
6.30000019073486	QSARToolbox	1	0	Cc1ncc(CNc2ccccc2)c([NH3+])n1,Cc1ncc(CNc2ccccc2)c(N)[nH+]1,Cc1ncc(C[NH2+]c2ccccc2)c(N)n1,Cc1nc(N)c(CNc2ccccc2)c[nH+]1	Cc1ncc(CNc2ccccc2)c(N)n1	mol36013	Cc1ncc(CNc2ccccc2)c(N)n1
5.51999998092651	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1	Cc1ncc(CO)c(C)c1OCc1ccccc1	mol3629	Cc1ncc(CO)c(C)c1OCc1ccccc1
2.45000004768372	QSARToolbox	2	1	Cc1ncc(C[OH2+])c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(C[OH2+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(CO)c(/C=N/NC(=[OH+])c2cc[nH+]cc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O	Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(CO)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	mol36014	Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O
11.5799999237061	QSARToolbox	-2	-3	C=CC[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-],C=CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,C=CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,C=CCNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C=CCNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O	C=CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,C=CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-]	mol36015	C=CCNC(=S)N/N=C/c1c(CO)cnc(C)c1O
11.5500001907349	QSARToolbox	-2	-3	Cc1ncc(C[O-])c(/C=N/NC(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)Nc2ccccc2)c1O,Cc1ncc(CO)c(/C=N/NC(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/NC(=S)[N-]c2ccccc2)c1O,Cc1ncc(CO)c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1O	Cc1ncc(CO)c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/NC(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1O	mol36016	Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccccc2)c1O
7.94000005722046	QSARToolbox	0	-1	Cc1ncc(CO)c(/C=[NH+]/NC(N)=S)c1[O-],Cc1ncc(CO)c(/C=N/NC(N)=S)c1O,Cc1ncc(CO)c(/C=N/NC(N)=[SH+])c1[O-],Cc1ncc(C[O-])c(/C=N/NC(N)=[SH+])c1O,Cc1[nH+]cc(CO)c(/C=N/NC(N)=S)c1[O-]	Cc1ncc(C[O-])c(/C=N/NC(N)=[SH+])c1[O-],Cc1ncc(CO)c(/C=N/NC([NH-])=S)c1O,Cc1ncc(CO)c(/C=N/NC(N)=S)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(N)=S)c1O,Cc1ncc(C[O-])c(/C=N/NC(N)=S)c1O	mol36017	Cc1ncc(CO)c(/C=N/NC(N)=S)c1O
2.61999988555908	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2ccccn2)c1O,Cc1[nH+]cc(C[OH2+])c(/C=N/Nc2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1[O-],Cc1ncc(C[OH2+])c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1O,Cc1ncc(C[OH2+])c(/C=N/[NH2+]c2ccccn2)c1O,Cc1ncc(C[OH2+])c(/C=[NH+]/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1[O-]	Cc1ncc(CO)c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=N/[NH2+]c2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2cccc[nH+]2)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2ccccn2)c1[O-],Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2ccccn2)c1[O-],Cc1ncc(C[OH2+])c(/C=N/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1[O-]	mol36018	Cc1ncc(CO)c(/C=N/Nc2ccccn2)c1O
5.92999982833862	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1O,Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#N)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C-](O)C#N)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C@H]([O-])C#N)c1O	Cc1ncc(COP(=O)([O-])O)c([C-](O)C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C-]([O-])C#N)c1O,Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O,Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C-](O)C#N)c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H]([O-])C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C@H]([O-])C#N)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1[O-]	mol36019	Cc1ncc(COP(=O)(O)O)c(C(O)C#N)c1O
5.46000003814697	QSARToolbox	-1	-2	Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=[NH+]CC(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1[O-]	mol36020	Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)O)c1O
5.69000005722046	QSARToolbox	-1	-2	Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1[O-]	mol36021	Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)O)c1O
2.75	QSARToolbox	1	0	Cc1ncc(COP(O)(O)=[OH+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	mol36022	Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O
5.84999990463257	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-]	mol36023	Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O
0.221848994493484	QSARToolbox	3	2	Cc1nc(N)c(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c([NH3+])n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1nc(N)c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CC[OH2+])c2C)c(N)n1,Cc1nc(N)c(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc(N)c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)n1	mol36024	Cc1ncc(C[n+]2c(C(O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)n1
4.30000019073486	QSARToolbox	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
3.75999999046326	QSARToolbox	1	0	Cc1ncc2[nH+]c(C)c(C)nc2n1,Cc1ncc2nc(C)c(C)nc2[nH+]1,Cc1nc2nc(C)c(C)nc2c[nH+]1,Cc1ncc2nc(C)c(C)[nH+]c2n1	Cc1ncc2nc(C)c(C)nc2n1	mol4845	Cc1ncc2nc(C)c(C)nc2n1
4.86999988555908	QSARToolbox	1	0	Cc1ncc2nccnc2[nH+]1,Cc1ncc2ncc[nH+]c2n1,Cc1nc2nccnc2c[nH+]1,Cc1ncc2[nH+]ccnc2n1	Cc1ncc2nccnc2n1	mol4827	Cc1ncc2nccnc2n1
2.80999994277954	QSARToolbox	1	0	Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]cn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)O	Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H](N)C(=O)O,Cc1ncn(O)c1C[C@@H](N)C(=O)O,Cc1ncn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	mol16810	Cc1ncn(O)c1CC(N)C(=O)O
5.46000003814697	QSARToolbox	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1,Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1,Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1	mol4745	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1
5.44999980926514	QSARToolbox	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2,Cc1nc[nH+]c2c1N(C=O)CCN2,Cc1ncnc2c1N(C=O)CC[NH2+]2	Cc1ncnc2c1N(C=O)CCN2	mol4809	Cc1ncnc2c1N(C=O)CCN2
6.73999977111816	QSARToolbox	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
2.90000009536743	QSARToolbox	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.88000011444092	QSARToolbox	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.77000045776367	QSARToolbox	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.51999998092651	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.44000005722046	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.34999990463257	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.75	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
-4.40000009536743	QSARToolbox	2	1	Cc1[nH+]c[nH+]c2ccccc12	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.90000009536743	QSARToolbox	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.94000005722046	QSARToolbox	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
1.03999996185303	QSARToolbox	2	1	Cc1nn(-c2ccccc2)c(N)c1[NH+]=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c([NH3+])c1N=Nc1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1[NH+]=Nc1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1[NH+]=Nc1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(N)c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=Nc1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1	mol36025	Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1
1.83000004291534	QSARToolbox	2	1	Cc1nn(-c2ccccc2)c(N)c1[NH+]=[NH+]c1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=[NH+]c1ccccc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=[NH+]c1ccccc1,Cc1[nH+]n(-c2ccccc2)c([NH3+])c1N=Nc1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1[NH+]=Nc1ccccc1,Cc1[nH+]n(-c2ccccc2)c(N)c1[NH+]=Nc1ccccc1	Cc1[nH+]n(-c2ccccc2)c(N)c1N=Nc1ccccc1,Cc1nn(-c2ccccc2)c(N)c1N=[NH+]c1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=Nc1ccccc1	mol36026	Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
5.3600001335144	QSARToolbox	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
6.5	QSARToolbox	0	-1	Cc1n[nH+]c(C)n1[O-],Cc1nnc(C)n1O	Cc1nnc(C)n1[O-]	mol12430	Cc1nnc(C)n1O
8.39999961853027	QSARToolbox	0	-1	Cc1nnc(C=NO)s1,Cc1n[nH+]c(C=N[O-])s1,Cc1[nH+]nc(C=N[O-])s1	Cc1nnc(C=N[O-])s1	mol32393	Cc1nnc(C=NO)s1
6.5	QSARToolbox	1	0	Cc1[nH+]nc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl,Cc1nnc(C[NH3+])n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl,Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=[OH+])c1ccccc1Cl,Cc1n[nH+]c(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl	Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl	mol36027	Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
5.71999979019165	QSARToolbox	0	-1	Cc1n[nH+]c(N=Nc2ccc(O)cc2[O-])s1,Cc1[nH+]nc([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc(O)cc2[O-])s1,Cc1nnc(N=[NH+]c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(N=Nc2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc([O-])cc2O)s1,Cc1nnc([NH+]=[NH+]c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=Nc2ccc([O-])cc2O)s1,Cc1[nH+]nc(N=Nc2ccc(O)cc2[O-])s1,Cc1n[nH+]c([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(N=Nc2ccc([O-])cc2O)s1,Cc1n[nH+]c(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1nnc(N=Nc2ccc(O)cc2O)s1,Cc1nnc(N=[NH+]c2ccc([O-])cc2O)s1	Cc1nnc(N=Nc2ccc(O)cc2[O-])s1,Cc1n[nH+]c(N=Nc2ccc([O-])cc2[O-])s1,Cc1nnc(N=Nc2ccc([O-])cc2O)s1,Cc1nnc(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=Nc2ccc([O-])cc2[O-])s1	mol36028	Cc1nnc(N=Nc2ccc(O)cc2O)s1
7.96999979019165	QSARToolbox	0	-1	Cc1[nH+]nc([S-])n1N,Cc1nnc([S-])n1[NH3+],Cc1nnc(S)n1N	Cc1nnc([S-])n1N,Cc1nnc(S)n1[NH-]	mol12357	Cc1nnc(S)n1N
5.40999984741211	QSARToolbox	1	0	Cc1[nH+]nc2c(c1C)CCCC2,Cc1n[nH+]c2c(c1C)CCCC2	Cc1nnc2c(c1C)CCCC2	mol4568	Cc1nnc2c(c1C)CCCC2
5.3600001335144	QSARToolbox	1	0	Cc1[nH+]nc2c(c1C)CCC2,Cc1n[nH+]c2c(c1C)CCC2	Cc1nnc2c(c1C)CCC2	mol4572	Cc1nnc2c(c1C)CCC2
1.48000001907349	QSARToolbox	2	1	Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)O	Cc1[nH+]nn(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]nn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1nnn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H](N)C(=O)O	mol16807	Cc1nnn(O)c1CC(N)C(=O)O
2.90000009536743	QSARToolbox	1	0	Cc1n[nH+]n(-c2ccccc2)n1,Cc1nn(-c2ccccc2)n[nH+]1,Cc1nnn(-c2ccccc2)[nH+]1	Cc1nnn(-c2ccccc2)n1	mol36029	Cc1nnn(-c2ccccc2)n1
1.70000004768372	QSARToolbox	0	-1	Cc1noc(-c2ccccc2)c1C(=O)O,Cc1[nH+]oc(-c2ccccc2)c1C(=O)[O-]	Cc1noc(-c2ccccc2)c1C(=O)[O-]	mol15783	Cc1noc(-c2ccccc2)c1C(=O)O
-1.0	QSARToolbox	1	0	Cc1[nH+]oc(C)c1C	Cc1noc(C)c1C	mol3940	Cc1noc(C)c1C
9.32999992370606	QSARToolbox	0	-1	O=C(Cl)c1cc(C(=O)Cl)[nH]n1	O=C(Cl)c1cc(C(=O)Cl)[n-]n1	mol36031	O=C(Cl)c1cc(C(=O)Cl)[nH]n1
9.80000019073486	QSARToolbox	0	-1	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	O=C([N-]C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	mol27359	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
9.10000038146973	QSARToolbox	0	-1	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl	O=C([N-]C(=O)c1ccccc1)OCC(Cl)(Cl)Cl	mol27332	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
6.98000001907349	QSARToolbox	1	0	Cl[C@H]1CC2CC[NH+]1CC2	Cl[C@H]1CC2CCN1CC2	mol13539	ClC1CC2CCN1CC2
8.57999992370606	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85000038146973	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85999965667725	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
9.0	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.96000003814697	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
7.80000019073486	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
6.30000019073486	QSARToolbox	0	-1	O=C(CCl)NBr	O=C(CCl)[N-]Br,O=C([CH-]Cl)NBr	mol36032	O=C(CCl)NBr
9.68000030517578	QSARToolbox	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
4.80000019073486	QSARToolbox	1	0	O=C(/C=C/c1c[nH]c[nH+]1)OCCCl	O=C(/C=C/c1c[nH]cn1)OCCCl	mol13882	O=C(/C=C/c1c[nH]cn1)OCCCl
6.5	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(CCCl)cc1	N#CC(C#N)=N[N-]c1ccc(CCCl)cc1	mol14432	N#CC(C#N)=NNc1ccc(CCCl)cc1
2.21000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(CCl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1	mol13466	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1
8.86999988555908	QSARToolbox	1	0	CCOc1cccc([NH+]=CN(C)C)c1	CCOc1cccc(N=CN(C)C)c1	mol32597	CCOc1cccc(N=CN(C)C)c1
8.81999969482422	QSARToolbox	1	0	CCOc1ccccc1NC(=O)OCC[NH+](CC)CC,CCOc1ccccc1NC(=[OH+])OCCN(CC)CC	CCOc1ccccc1NC(=O)OCCN(CC)CC	mol36034	CCOc1ccccc1NC(=O)OCCN(CC)CC
3.90000009536743	QSARToolbox	0	-1	CCOc1ccccc1[Se]CC(=O)O	CCOc1ccccc1[Se]CC(=O)[O-]	mol11378	CCOc1ccccc1[Se]CC(=O)O
4.34999990463257	QSARToolbox	0	-1	CCOc1ccccc1/C=C\C(=O)O	CCOc1ccccc1/C=C\C(=O)[O-]	mol13204	CCOc1ccccc1/C=C\C(=O)O
4.67999982833862	QSARToolbox	0	-1	CCOc1ccccc1/C=C/C(=O)O	CCOc1ccccc1/C=C/C(=O)[O-]	mol13205	CCOc1ccccc1/C=C/C(=O)O
5.21000003814697	QSARToolbox	1	0	CCOc1nc2nccn2c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,CCOc1nc2[nH+]ccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1[nH+]c2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol36035	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
6.59999990463257	QSARToolbox	1	0	CCOc1noc2c1C[NH+](C)CC2,CCOc1[nH+]oc2c1CN(C)CC2	CCOc1noc2c1CN(C)CC2	mol20594	CCOc1noc2c1CN(C)CC2
7.59999990463257	QSARToolbox	1	0	CCOc1noc2c1C[NH2+]CC2,CCOc1[nH+]oc2c1CNCC2	CCOc1noc2c1CNCC2	mol17044	CCOc1noc2c1CNCC2
9.26000022888184	QSARToolbox	0	-1	CCP(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O	C[CH-]P(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O,[CH2-]C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(CC)CC,CCP(=O)(CC)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O	mol36036	CCP(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O
8.27999973297119	QSARToolbox	0	-1	CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1	C[CH-]P(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1,CCP(=O)(CC)C(C=O)=N[N-]c1ccc([N+](=O)[O-])cc1	mol36037	CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1
6.3600001335144	QSARToolbox	1	0	CCP(=O)(CC)NP(=[OH+])(CC)CC	CCP(=O)(CC)NP(=O)(CC)CC	mol10822	CCP(=O)(CC)NP(=O)(CC)CC
5.59999990463257	QSARToolbox	0	-1	CCP(=S)(CC)C(=S)NN	CCP(=S)(CC)C(=S)[N-]N	mol13109	CCP(=S)(CC)C(=S)NN
9.5	QSARToolbox	0	-1	CCP(=S)(CC)C([S-])=N[NH+](C)C,CCP(=S)(CC)C(S)=NN(C)C	CCP(=S)(CC)C([S-])=NN(C)C	mol36038	CCP(=S)(CC)C(S)=NN(C)C
2.26999998092651	QSARToolbox	0	-1	CC[S@](=O)O	CC[S@](=O)[O-]	mol15906	CCS(=O)O
7.94999980926514	QSARToolbox	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
6.90000009536743	QSARToolbox	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
5.40000009536743	QSARToolbox	1	0	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol13427	CCSC1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C
4.90000009536743	QSARToolbox	1	0	CCS[C@H]1[C@H]([OH2+])[C@H]2CC(=O)C[C@@H]1N2C,CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C,CCS[C@H]1[C@H](O)[C@H]2CC(=[OH+])C[C@@H]1N2C	CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol36039	CCSC1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C
2.02999997138977	QSARToolbox	0	-1	CCS[P@](=O)(O)CC	C[CH-][P@@](=O)(O)SCC	mol36040	CCSP(=O)(O)CC
5.90000009536743	QSARToolbox	-1	-2	""	""	mol36041	CCSP(=O)(O)O
5.05000019073486	QSARToolbox	1	0	CCSSc1[nH]cc[nH+]1	CCSSc1ncc[nH]1	mol36042	CCSSc1ncc[nH]1
3.89000010490417	QSARToolbox	0	-1	CC[As](=O)(O)O	CC[As](=O)([O-])O	mol8960	CC[As](=O)(O)O
8.35000038146973	QSARToolbox	-1	-2	CC[As](=O)([O-])O	CC[As](=O)([O-])[O-]	mol8960	CC[As](=O)(O)O
7.51000022888184	QSARToolbox	1	0	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c([O-])cccc2C3=O)[C@H]1C(=O)OC,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	mol36043	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
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3.65000009536743	QSARToolbox	1	0	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol36045	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
1.89999997615814	QSARToolbox	2	1	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol36046	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
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8.35999965667725	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36056	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
7.44999980926514	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36057	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
5.6100001335144	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36058	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.82999992370606	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol32172	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
8.18000030517578	QSARToolbox	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36059	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.35999965667725	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	mol36060	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O
8.76000022888184	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	mol36061	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O
11.3500003814697	QSARToolbox	0	-1	CC[N+](C)(CC)CC(=NO)C(C)=N[O-],CC[N+](C)(CC)CC(=N[O-])C(C)=NO	CC[N+](C)(CC)CC(=N[O-])C(C)=N[O-]	mol36062	CC[N+](C)(CC)CC(=NO)C(C)=NO
9.10000038146973	QSARToolbox	0	-1	CC[N+](C)(CC)CC(=NO)C(C)=N[O-],CC[N+](C)(CC)CC(=N[O-])C(C)=NO	CC[N+](C)(CC)CC(=N[O-])C(C)=N[O-]	mol36062	CC[N+](C)(CC)CC(=NO)C(C)=NO
5.28000020980835	QSARToolbox	0	-1	CC[Se@](=O)O	CC[Se@](=O)[O-]	mol15907	CC[Se](=O)O
3.20000004768372	QSARToolbox	0	-1	CC/C(=C/C(=O)NC)C(=O)O	CC/C(=C/C(=O)NC)C(=O)[O-],CC/C(=C/C(=O)[N-]C)C(=O)O	mol36064	CC/C(=C/C(=O)NC)C(=O)O
5.15000009536743	QSARToolbox	0	-1	CC/C(C)=C\C(=O)O	CC/C(C)=C\C(=O)[O-]	mol22211	CC/C(C)=C\C(=O)O
5.1399998664856	QSARToolbox	0	-1	CC/C(C)=C/C(=O)O	CC/C(C)=C/C(=O)[O-]	mol22210	CC/C(C)=C/C(=O)O
12.0600004196167	QSARToolbox	-1	-2	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)NC1=O	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol29611	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
9.39999961853027	QSARToolbox	0	-1	""	""	mol13225	CC/N=C(\N=[N+]=[N-])c1ccccc1O
5.17000007629395	QSARToolbox	1	0	CCc1c(C)[nH+]nc(C)c1C,CCc1c(C)n[nH+]c(C)c1C	CCc1c(C)nnc(C)c1C	mol14144	CCc1c(C)nnc(C)c1C
9.5	QSARToolbox	-1	-2	CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c([O-])cc2O)c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c([O-])cc1O,CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2O)c([O-])cc1[O-],CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c(O)cc1[O-]	CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c([O-])cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1O,CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2[O-])c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c([O-])cc2O)c(O)cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2[O-])c([O-])cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c([O-])cc2O)c([O-])cc1[O-]	mol36066	CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1O
4.73000001907349	QSARToolbox	1	0	CCc1cc(C)n[nH+]c1C,CCc1cc(C)[nH+]nc1C	CCc1cc(C)nnc1C	mol4032	CCc1cc(C)nnc1C
7.46000003814697	QSARToolbox	1	0	CCc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol15283	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2
6.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	CCc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1,CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	mol32156	CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1
8.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1,CCc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	mol32159	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
9.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	mol32155	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1
10.8999996185303	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])cc2)cc(OS(=O)(=O)c2ccccc2)c1	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1	mol32152	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
2.58999991416931	QSARToolbox	2	1	CCc1cc(N=[NH+]c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc([NH+]=[NH+]c2ccc(N(C)C)cc2)ccc1C,CCc1cc([NH+]=Nc2ccc([NH+](C)C)cc2)ccc1C	CCc1cc(N=Nc2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(N=[NH+]c2ccc(N(C)C)cc2)ccc1C	mol32790	CCc1cc(N=Nc2ccc(N(C)C)cc2)ccc1C
8.35000038146973	QSARToolbox	-1	-2	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CCc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CCc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol36067	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
7.07999992370606	QSARToolbox	1	0	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.11999988555908	QSARToolbox	1	0	CCc1cc2c(ccc3[nH+]cccc32)[nH]1	CCc1cc2c(ccc3ncccc32)[nH]1	mol36068	CCc1cc2c(ccc3ncccc32)[nH]1
4.17000007629395	QSARToolbox	1	0	CCc1ccc(C)[nH+]n1,CCc1ccc(C)n[nH+]1	CCc1ccc(C)nn1	mol4033	CCc1ccc(C)nn1
3.38000011444092	QSARToolbox	0	-1	CCc1ccc(C(=O)/C=C/C(=O)O)cc1	CCc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14291	CCc1ccc(C(=O)/C=C/C(=O)O)cc1
2.59999990463257	QSARToolbox	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C	mol32656	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
2.57999992370605	QSARToolbox	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1CC,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1CC	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC	mol32663	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC
3.69000005722046	QSARToolbox	2	1	CCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCc1ccc([C@@H]2CCCN2C)c[nH+]1,CCc1ccc([C@@H]2CCC[NH+]2C)cn1	mol36069	CCc1ccc([C@@H]2CCCN2C)cn1
12.25	QSARToolbox	0	-1	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)[N-]2	mol36070	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
3.41000008583069	QSARToolbox	1	0	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=[OH+])N2,CCc1ccc2c(c1)C(c1ccccc1F)=[NH+]CC(=O)N2	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	mol36070	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
6.09999990463257	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(N)=O)cn2c(C)c(C)nc12,CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)[nH+]c12	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12	mol19473	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
5.84000015258789	QSARToolbox	1	0	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12,CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19313	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
7.57000017166138	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19308	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
7.07000017166138	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19311	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
7.3899998664856	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2cc(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2cc(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12	mol19302	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12
8.02000045776367	QSARToolbox	1	0	CCc1cccc(C[NH+](C)C)c1O	CCc1cccc(C[NH+](C)C)c1[O-],CCc1cccc(CN(C)C)c1O	mol11620	CCc1cccc(CN(C)C)c1O
2.16000008583069	QSARToolbox	2	1	CCc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,CCc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	CCc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1	mol32787	CCc1cccc(N=Nc2ccc(N(C)C)cc2)c1
9.53999996185303	QSARToolbox	0	-1	CCc1cccc2ccc(O)cc12	CCc1cccc2ccc([O-])cc12	mol13727	CCc1cccc2ccc(O)cc12
3.57999992370605	QSARToolbox	1	0	CCc1cccn[nH+]1,CCc1ccc[nH+]n1	CCc1cccnn1	mol4031	CCc1cccnn1
5.59999990463257	QSARToolbox	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
5.44000005722046	QSARToolbox	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
4.03000020980835	QSARToolbox	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.30000019073486	QSARToolbox	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.98000001907349	QSARToolbox	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
4.17000007629395	QSARToolbox	1	0	CCc1c[nH+]nc(C)c1,CCc1cn[nH+]c(C)c1	CCc1cnnc(C)c1	mol4035	CCc1cnnc(C)c1
10.2200002670288	QSARToolbox	0	-1	CCc1n[nH]c(CC)n1	CCc1n[n-]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
6.6399998664856	QSARToolbox	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.1399998664856	QSARToolbox	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
5.59000015258789	QSARToolbox	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
5.71000003814697	QSARToolbox	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.61999988555908	QSARToolbox	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
2.39000010490417	QSARToolbox	1	0	CCn1c[nH+]cn1,CCn1cnc[nH+]1	CCn1cncn1	mol16046	CCn1cncn1
3.45000004768372	QSARToolbox	0	-1	CCn1nc(CC(=O)[O-])n[nH+]1,CCn1nnc(CC(=O)O)n1,CCn1nnc(CC(=O)[O-])[nH+]1,CCn1n[nH+]c(CC(=O)[O-])n1	CCn1nnc(CC(=O)[O-])n1	mol14136	CCn1nnc(CC(=O)O)n1
2.74000000953674	QSARToolbox	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
1.29999995231628	QSARToolbox	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
11.4499998092651	QSARToolbox	0	-1	CN(/N=C/c1ccccc1)C(=N)N[N+](=O)[O-]	CN(/N=C/c1ccccc1)C(=[N-])N[N+](=O)[O-],CN(/N=C/c1ccccc1)C(=N)[N-][N+](=O)[O-]	mol36072	CN(/N=C/c1ccccc1)C(=N)N[N+](=O)[O-]
5.55000019073486	QSARToolbox	0	-1	CN(C(=O)c1ccccc1[O-])c1n[nH+]n[nH]1,CN(C(=O)c1ccccc1O)c1nnn[nH]1,CN(C(=O)c1ccccc1[O-])c1[nH]nn[nH+]1,CN(C(=O)c1ccccc1[O-])c1nn[nH+][nH]1	CN(C(=O)c1ccccc1[O-])c1nnn[nH]1,CN(C(=O)c1ccccc1O)c1nnn[n-]1	mol36073	CN(C(=O)c1ccccc1O)c1nnn[nH]1
7.5	QSARToolbox	1	0	CC(=O)[NH+]=C(N(C)C)N(C)C	CC(=O)N=C(N(C)C)N(C)C	mol8797	CC(=O)N=C(N(C)C)N(C)C
11.7700004577637	QSARToolbox	1	0	CN(C)C(=[NH+]c1ccccc1)N(C)C	CN(C)C(=Nc1ccccc1)N(C)C	mol28049	CN(C)C(=Nc1ccccc1)N(C)C
7.32000017166138	QSARToolbox	0	-1	CN(C)C(=O)C=C(O)c1ccncc1,CN(C)C(=O)C=C([O-])c1cc[nH+]cc1	CN(C)C(=O)C=C([O-])c1ccncc1	mol32506	CN(C)C(=O)C=C(O)c1ccncc1
7.75	QSARToolbox	0	-1	CN(C)C(=O)CC(=O)c1ccncc1	CN(C)C(=O)[CH-]C(=O)c1ccncc1	mol13235	CN(C)C(=O)CC(=O)c1ccncc1
7.15000009536743	QSARToolbox	2	1	CN(C)C(=O)CN1CCC[NH+](CC(=O)N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=[OH+])N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=[OH+])N(C)C)CCCN(CC(=[OH+])N(C)C)CCC1	CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCCN(CC(=[OH+])N(C)C)CCC1	mol36074	CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CCC1
6.09999990463257	QSARToolbox	3	2	CN(C)C(=O)C[NH+]1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCC[NH2+]CCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=[OH+])CN1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=[OH+])CN1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1	CN(C)C(=O)CN1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=[OH+])CN1CCCNCCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1	mol36075	CN(C)C(=O)CN1CCCNCCCN(CC(=O)N(C)C)CCC1
3.25	QSARToolbox	4	3	CN(C)C(=O)CN1CC[NH+](CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=[OH+])CN1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1	CN(C)C(=O)CN1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=O)N(C)C)CC1,CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=O)N(C)C)CC1,CN(C)C(=[OH+])CN1CCN(CC(=[OH+])N(C)C)CCN(CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CCN(CC(=[OH+])N(C)C)CC1,CN(C)C(=O)CN1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1	mol36076	CN(C)C(=O)CN1CCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CC1
8.10000038146973	QSARToolbox	0	-1	CN(C)C(=O)CS	CN(C)C(=O)C[S-]	mol15992	CN(C)C(=O)CS
3.41000008583069	QSARToolbox	1	0	CN(C)C(=O)NS(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=[OH+])c3cccc(F)c3)cc21,CN(C)C(=[OH+])NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CN(C)C(=O)NS(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol36078	CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
6.01999998092651	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19312	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
7.55999994277954	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19307	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
7.19999980926514	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19310	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
7.30000019073486	QSARToolbox	1	0	Cc1cc2[nH+]c(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1,Cc1cc2nc(C(=O)N(C)C)cc([NH2+]Cc3c(C)cccc3C)c2[nH]1	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1	mol19315	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1
7.13000011444092	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12	mol19305	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12
6.8600001335144	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12	mol19306	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12
6.51999998092651	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12	mol19304	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12
6.23999977111816	QSARToolbox	1	0	Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C,Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19478	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.21999979019165	QSARToolbox	1	0	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19475	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.21000003814697	QSARToolbox	1	0	Cc1[nH+]c2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19476	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
3.09999990463257	QSARToolbox	-5	-6	""	""	mol36079	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)cc(C(=O)NCCN(CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)c2O)c1O
6.30000019073486	QSARToolbox	0	-1	CN(C)C(=O)c1cccc(-c2ccccc2O)c1O	CN(C)C(=O)c1cccc(-c2ccccc2O)c1[O-],CN(C)C(=O)c1cccc(-c2ccccc2[O-])c1O	mol36080	CN(C)C(=O)c1cccc(-c2ccccc2O)c1O
3.49000000953674	QSARToolbox	0	-1	CN(C)C(=O)n1[nH+]c(C(C)(C)C)nc1SCC(=O)[O-],CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O,CN(C)C(=O)n1nc(C(C)(C)C)[nH+]c1SCC(=O)[O-]	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)[O-]	mol15572	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O
3.71000003814697	QSARToolbox	0	-1	CN(C)C(=S)NCC(=O)O	CN(C)C(=S)NCC(=O)[O-]	mol9508	CN(C)C(=S)NCC(=O)O
11.1599998474121	QSARToolbox	-2	-3	Cc1ncc(C[O-])c(/C=N/[N-]C(=S)N(C)C)c1O,Cc1ncc(C[O-])c(/C=N/NC(=S)N(C)C)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(=S)N(C)C)c1[O-]	Cc1ncc(C[O-])c(/C=N/[N-]C(=S)N(C)C)c1[O-]	mol36081	Cc1ncc(CO)c(/C=N/NC(=S)N(C)C)c1O
8.39999961853027	QSARToolbox	1	0	C[NH+](C)C(C)(C)C=O	CN(C)C(C)(C)C=O	mol12503	CN(C)C(C)(C)C=O
5.59000015258789	QSARToolbox	2	1	C[NH+](C)C(C)(C)C[NH3+]	CN(C)C(C)(C)C[NH3+],C[NH+](C)C(C)(C)CN	mol36082	CN(C)C(C)(C)CN
5.73999977111816	QSARToolbox	0	-1	CN(C)C(C)(C)P(=O)(O)O,C[NH+](C)C(C)(C)P(=O)([O-])O	C[NH+](C)C(C)(C)P(=O)([O-])[O-],CN(C)C(C)(C)P(=O)([O-])O	mol36083	CN(C)C(C)(C)P(=O)(O)O
4.48999977111816	QSARToolbox	1	0	CN(C)C(=[OH+])OCC[C@@H](N(C)C)C(F)(F)F,CN(C)C(=O)OCC[C@@H]([NH+](C)C)C(F)(F)F	CN(C)C(=O)OCC[C@@H](N(C)C)C(F)(F)F	mol36084	CN(C)C(=O)OCCC(N(C)C)C(F)(F)F
7.19999980926514	QSARToolbox	1	0	C[NH+](C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	mol20527	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1
7.67000007629395	QSARToolbox	2	1	C[NH+](C)C1CC(C)(C)[NH2+]C(C)(C)C1	CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1,C[NH+](C)C1CC(C)(C)NC(C)(C)C1	mol13870	CN(C)C1CC(C)(C)NC(C)(C)C1
8.10000038146973	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc(Br)cc1	CN(C)C=Nc1ccc(Br)cc1	mol32815	CN(C)C=Nc1ccc(Br)cc1
9.21000003814697	QSARToolbox	1	0	Cc1ccc([NH+]=CN(C)C)cc1	Cc1ccc(N=CN(C)C)cc1	mol32584	Cc1ccc(N=CN(C)C)cc1
8.46000003814697	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc(Cl)cc1	CN(C)C=Nc1ccc(Cl)cc1	mol32739	CN(C)C=Nc1ccc(Cl)cc1
6.71000003814697	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc([N+](=O)[O-])cc1	CN(C)C=Nc1ccc([N+](=O)[O-])cc1	mol32817	CN(C)C=Nc1ccc([N+](=O)[O-])cc1
8.39999961853027	QSARToolbox	0	-1	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	Cn1c(CCl)nc2c([O-])ccc(O)c21,Cn1c(CCl)nc2c(O)ccc([O-])c21,Cn1c(CCl)[nH+]c2c([O-])ccc([O-])c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
4.03000020980835	QSARToolbox	1	0	Cn1c(CCl)[nH+]c2c(O)ccc(O)c21	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
3.47000002861023	QSARToolbox	1	0	Clc1c(Cl)c2ccc[nH+]c2c2ncccc12	Clc1c(Cl)c2cccnc2c2ncccc12	mol5082	Clc1c(Cl)c2cccnc2c2ncccc12
5.90000009536743	QSARToolbox	1	0	Clc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Clc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol36087	Clc1c2ccccc2c(CN2CCOCC2)c2ccccc12
2.40000009536743	QSARToolbox	1	0	Clc1c2ccccc2c(C[NH2+]c2ccccc2)c2ccccc12	Clc1c2ccccc2c(CNc2ccccc2)c2ccccc12	mol36088	Clc1c2ccccc2c(CNc2ccccc2)c2ccccc12
4.78399991989136	QSARToolbox	0	-1	Clc1cc(Cl)c(Nc2nnn[nH]2)cc1Cl	Clc1cc(Cl)c(Nc2nnn[n-]2)cc1Cl,Clc1cc(Cl)c([N-]c2nnn[nH]2)cc1Cl	mol36089	Clc1cc(Cl)c(Nc2nnn[nH]2)cc1Cl
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccc([C@H](CC(=O)O)c2ccccc2)cc1	O=C(O)[CH-]c1ccc([C@H](CC(=O)O)c2ccccc2)cc1,O=C([O-])Cc1ccc([C@H](CC(=O)O)c2ccccc2)cc1,O=C([O-])C[C@H](c1ccccc1)c1ccc(CC(=O)O)cc1	mol36090	O=C(O)Cc1ccc(C(CC(=O)O)c2ccccc2)cc1
4.69999980926514	QSARToolbox	0	-1	O=C(O)C[C@@H](c1ccccc1)c1ccccc1Cl	O=C([O-])C[C@@H](c1ccccc1)c1ccccc1Cl	mol14899	O=C(O)CC(c1ccccc1)c1ccccc1Cl
4.61999988555908	QSARToolbox	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCCO1	O=C([O-])C[C@@H]1CCCCO1	mol12946	O=C(O)CC1CCCCO1
4.03999996185303	QSARToolbox	0	-1	O=C(O)CC=C(Cl)Cl	O=C([O-])CC=C(Cl)Cl	mol22321	O=C(O)CC=C(Cl)Cl
3.59999990463257	QSARToolbox	0	-1	O=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1	O=C(O)CCC(=O)Oc1ccc(C(=O)[O-])cc1,O=C([O-])CCC(=O)Oc1ccc(C(=O)O)cc1	mol36091	O=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1
5.3899998664856	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
3.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
6.38000011444092	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
7.78999996185303	QSARToolbox	-1	-2	O=C([O-])CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H](N=Cc1ccccc1O)C(=O)O,O=C(O)CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H]([NH+]=Cc1ccccc1O)C(=O)[O-]	O=C([O-])CC[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])CC[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1[O-])C(=O)[O-]	mol36092	O=C(O)CCC(N=Cc1ccccc1O)C(=O)O
3.67000007629395	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C(O)CC[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C([O-])CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	mol36093	O=C(O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	O=C([O-])CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-]	mol36094	O=C(O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O
4.57000017166138	QSARToolbox	0	-1	O=C(O)CCC=C(Cl)Cl	O=C([O-])CCC=C(Cl)Cl	mol22365	O=C(O)CCC=C(Cl)Cl
4.30000019073486	QSARToolbox	0	-1	O=C(O)CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol36095	O=C(O)CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
4.6399998664856	QSARToolbox	0	-1	N#C[C@@H](CCCC(=O)O)c1ccccc1	N#C[C@@H](CCCC(=O)[O-])c1ccccc1	mol14324	N#CC(CCCC(=O)O)c1ccccc1
4.17000007629395	QSARToolbox	0	-1	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCCC(C(=O)O)(c1ccccc1)c1ccccc1	mol33049	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.40000009536743	QSARToolbox	-1	-2	O=C(O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33049	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCC(Cl)(Cl)Cl	O=C([O-])CCCC(Cl)(Cl)Cl	mol22461	O=C(O)CCCC(Cl)(Cl)Cl
4.75	QSARToolbox	0	-1	N#C[C@@H](CCCCC(=O)O)c1ccccc1	N#C[C@@H](CCCCC(=O)[O-])c1ccccc1	mol14461	N#CC(CCCCC(=O)O)c1ccccc1
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33051	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])CCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33051	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.30999994277954	QSARToolbox	0	-1	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33052	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33052	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33053	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.38000011444092	QSARToolbox	-1	-2	O=C([O-])CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33053	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.09000015258789	QSARToolbox	0	-1	O=C(O)CCCCCC[C@H](C(=O)O)c1ccccc1	O=C([O-])CCCCCC[C@H](C(=O)O)c1ccccc1,O=C(O)CCCCCC[C@H](C(=O)[O-])c1ccccc1,O=C(O)CCCCCC[C-](C(=O)O)c1ccccc1	mol36096	O=C(O)CCCCCCC(C(=O)O)c1ccccc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)CCCCCCC[C@H](C(=O)O)c1ccccc1	O=C(O)CCCCCCC[C-](C(=O)O)c1ccccc1,O=C([O-])CCCCCCC[C@H](C(=O)O)c1ccccc1,O=C(O)CCCCCCC[C@H](C(=O)[O-])c1ccccc1	mol36097	O=C(O)CCCCCCCC(C(=O)O)c1ccccc1
1.75999999046326	QSARToolbox	0	-1	O=C(O)CCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=C([O-])CCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O	O=C(O)CCCCCN(CP(=O)([O-])O)CP(=O)(O)O,O=C([O-])CCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])CCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O	mol36098	O=C(O)CCCCCN(CP(=O)(O)O)CP(=O)(O)O
10.4709997177124	QSARToolbox	0	-1	O=C([O-])CCCCC[NH+]1CCCCC1,O=C(O)CCCCCN1CCCCC1	O=C([O-])CCCCCN1CCCCC1	mol13273	O=C(O)CCCCCN1CCCCC1
8.46000003814697	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccc(Br)cc1,O=C([O-])CCCCCNS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc(Br)cc1	mol36099	O=C(O)CCCCCNS(=O)(=O)c1ccc(Br)cc1
8.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCCCCNS(=O)(=O)c1ccc(Cl)cc1,O=C(O)CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	mol36100	O=C(O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1
8.42000007629395	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1,O=C([O-])CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol36101	O=C(O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.39999961853027	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-],O=C([O-])CCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	mol36102	O=C(O)CCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
5.09999990463257	QSARToolbox	0	-1	O=C(O)CCCCC[C@H]1NC(=O)CS1	O=C([O-])CCCCC[C@H]1NC(=O)CS1,O=C(O)CCCCC[C@H]1[N-]C(=O)CS1	mol36103	O=C(O)CCCCC[C@H]1NC(=O)CS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@H]1CCSS1	O=C([O-])CCCC[C@H]1CCSS1	mol36104	O=C(O)CCCC[C@H]1CCSS1
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCOC(=O)CCCBr	O=C([O-])CCCOC(=O)CCCBr	mol13682	O=C(O)CCCOC(=O)CCCBr
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCOC(=O)CCCCl	O=C([O-])CCCOC(=O)CCCCl	mol36105	O=C(O)CCCOC(=O)CCCCl
4.46999979019165	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol36106	O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1
3.25	QSARToolbox	0	-1	O=C([O-])C[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC(=O)O,O=C(O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CCN(CCC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CCC(=O)O	mol36107	O=C(O)CCN(CCC(=O)O)CC(=O)O
10.3199996948242	QSARToolbox	-2	-3	O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc([O-])cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc([O-])cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
7.55000019073486	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc([O-])cc1,O=C(O)CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CCN(CCC(=O)O)c1ccc(O)cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc([O-])cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
2.94000005722046	QSARToolbox	1	0	O=C(O)CC[NH+](CCC(=O)O)c1ccc(O)cc1,O=C(O)CCN(CCC(O)=[OH+])c1ccc(O)cc1	O=C(O)CC[NH+](CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc(O)cc1,O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
11.0	QSARToolbox	-2	-3	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O,O=C([O-])CCN(CCC(=O)O)c1ccccc1[O-]	O=C([O-])CCN(CCC(=O)[O-])c1ccccc1[O-]	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
7.13000011444092	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1[O-],O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1[O-],O=C([O-])CCN(CCC(=O)O)c1ccccc1O	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O,O=C([O-])CCN(CCC(=O)O)c1ccccc1[O-]	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
3.22000002861023	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1O,O=C(O)CC[NH+](CCC(=O)O)c1ccccc1[O-]	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1[O-],O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1[O-],O=C([O-])CCN(CCC(=O)O)c1ccccc1O	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
9.10000038146973	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)[O-])c1cc[nH+]cc1,O=C([O-])CCN(CCC(=O)O)c1ccncc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccncc1	O=C([O-])CCN(CCC(=O)[O-])c1ccncc1	mol36110	O=C(O)CCN(CCC(=O)O)c1ccncc1
5.51999998092651	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)O)c1ccc(Br)cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc(Br)cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc(Br)cc1	mol36111	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1
2.91000008583069	QSARToolbox	1	0	O=C(O)CCN(CCC(O)=[OH+])c1ccc(Br)cc1,O=C(O)CC[NH+](CCC(=O)O)c1ccc(Br)cc1	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc(Br)cc1	mol36111	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1
6.46999979019165	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1,O=C([O-])CCN(CCC(=O)O)c1ccccc1	O=C([O-])CCN(CCC(=O)[O-])c1ccccc1	mol36112	O=C(O)CCN(CCC(=O)O)c1ccccc1
2.91000008583069	QSARToolbox	1	0	O=C(O)CCN(CCC(O)=[OH+])c1ccccc1,O=C(O)CC[NH+](CCC(=O)O)c1ccccc1	O=C(O)CCN(CCC(=O)O)c1ccccc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1	mol36112	O=C(O)CCN(CCC(=O)O)c1ccccc1
4.71999979019165	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCCCC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCCCCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCCCCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36113	O=C(O)CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
4.80999994277954	QSARToolbox	0	-1	O=C(O)CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36114	O=C(O)CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
3.0	QSARToolbox	0	-1	O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.78999996185303	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
5.98000001907349	QSARToolbox	-2	-3	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.0	QSARToolbox	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
3.4300000667572	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
6.76999998092651	QSARToolbox	-2	-3	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
2.45000004768372	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CCN(CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)O	mol36115	O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)O
8.94999980926514	QSARToolbox	0	-1	O=C([O-])CC[NH+]=C1CCCN1,O=C(O)CCN=C1CCCN1	O=C([O-])CCN=C1CCCN1,O=C(O)CCN=C1CCC[N-]1	mol36116	O=C(O)CCN=C1CCCN1
9.72999954223633	QSARToolbox	-1	-2	O=C(O)CC[N-]C(=O)CNS(=O)(=O)c1ccccc1,O=C([O-])CCNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CCNC(=O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])CC[N-]C(=O)CNS(=O)(=O)c1ccccc1,O=C([O-])CCNC(=O)C[N-]S(=O)(=O)c1ccccc1,O=C(O)CC[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1	mol36117	O=C(O)CCNC(=O)CNS(=O)(=O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(O)CC[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C([O-])CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol36118	O=C(O)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.60999989509583	QSARToolbox	0	-1	O=C([O-])C[NH2+]CCC(=O)O,O=C(O)CCNCC(=O)O,O=C([O-])CC[NH2+]CC(=O)O	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	O=C([O-])CCNCC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
7.84999990463257	QSARToolbox	0	-1	N#CCCNCCC(=O)O,N#CCC[NH2+]CCC(=O)[O-]	N#CCCNCCC(=O)[O-]	mol8490	N#CCCNCCC(=O)O
6.86999988555908	QSARToolbox	0	-1	O=C([O-])CC[NH2+]CCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)O,O=C(O)CCNCCNCCC(=O)O,O=C([O-])CC[NH2+]CC[NH2+]CCC(=O)[O-]	O=C([O-])CCNCCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)[O-]	mol33161	O=C(O)CCNCCNCCC(=O)O
9.60000038146973	QSARToolbox	-1	-2	O=C([O-])CCNCCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)[O-]	O=C([O-])CCNCCNCCC(=O)[O-]	mol33161	O=C(O)CCNCCNCCC(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	O=C([O-])CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	mol36119	O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)CCOc1ccc(Cl)cc1Cl	O=C([O-])CCOc1ccc(Cl)cc1Cl	mol10972	O=C(O)CCOc1ccc(Cl)cc1Cl
3.73000001907349	QSARToolbox	0	-1	O=C(O)CC[As](=O)(O)O	O=C(O)CC[As](=O)([O-])O,O=C([O-])CC[As](=O)(O)O	mol36120	O=C(O)CC[As](=O)(O)O
4.3600001335144	QSARToolbox	0	-1	O=C(O)CC[C@@H]1NC(=O)CNC1=O	O=C(O)CC[C@@H]1NC(=O)C[N-]C1=O,O=C(O)CC[C@@H]1[N-]C(=O)CNC1=O,O=C([O-])CC[C@@H]1NC(=O)CNC1=O	mol36121	O=C(O)CC[C@@H]1NC(=O)CNC1=O
3.05999994277954	QSARToolbox	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
2.20000004768372	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	mol36122	O=C(O)CN(CC(=O)O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
2.75	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol36122	O=C(O)CN(CC(=O)O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
1.61000001430511	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCC1,O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCC1	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCC1	mol11413	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1
1.62999999523163	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCC1	O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCC1	mol11622	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1
1.60000002384186	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCCC1	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCCC1	mol36123	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCCC1
2.0699999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C(O)CN(CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1	O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1	mol36124	O=C(O)CN(CC(=O)O)C1CCC(N(CC(=O)O)CC(=O)O)CC1
1.76999998092651	QSARToolbox	2	1	O=C(O)CN(CC(O)=[OH+])[C@@H]1CCC[C@@H](N(CC(=O)O)CC(O)=[OH+])C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H](N(CC(O)=[OH+])CC(O)=[OH+])C1,O=C(O)CN(CC(O)=[OH+])[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)C[NH+](CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(O)=[OH+])C1	O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H](N(CC(=O)O)CC(O)=[OH+])C1	mol36125	O=C(O)CN(CC(=O)O)C1CCCC(N(CC(=O)O)CC(=O)O)C1
11.1700000762939	QSARToolbox	-5	-6	O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(C[NH+](CC(=O)[O-])CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(CN(CC(=O)[O-])CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(CN(CC(=O)[O-])CC(=O)[O-])c1ccccc1	mol36126	O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)c1ccccc1
10.3500003814697	QSARToolbox	-2	-3	O=Cc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,O=Cc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,O=Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1	O=Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol36127	O=Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	O=C([O-])C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
12.3000001907349	QSARToolbox	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(F)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(F)ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc(F)ccc1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc(F)ccc1[O-]	mol36128	O=C(O)CN(CC(=O)O)Cc1cc(F)ccc1O
2.0	QSARToolbox	1	0	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(O)=[OH+])c1O,O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-]	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	mol36129	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O
6.17999982833862	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C(O)C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
3.09999990463257	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1	mol36130	O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1
3.29999995231628	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)c1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)[O-])cc4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1	mol36131	O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C(O)CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1	mol36132	O=C(O)CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1
2.40000009536743	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1	O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)[O-])CC(=O)O)n1	mol36133	O=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)n1
3.20000004768372	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1,O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1	O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1	mol36134	O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1
8.30000019073486	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)[nH+]1	O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1	mol36135	O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
2.90000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O	mol36136	O=C(O)CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O
2.70000004768372	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O	mol36137	O=C(O)CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O	mol36138	O=C(O)CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O
6.86999988555908	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])CN(CC(=O)[O-])Cc1nc2ccccc2[nH]1	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
2.40000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O	mol36139	O=C(O)CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O
2.70000004768372	QSARToolbox	1	0	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(O)=[OH+],O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O	mol36140	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O
2.30999994277954	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C(O)C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
2.98000001907349	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.33999991416931	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
7.75	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)[O-]	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.9300000667572	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol36141	O=C(O)CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O
2.8199999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol36142	O=C(O)CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.09999990463257	QSARToolbox	-1	-2	O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCOCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O	mol36143	O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.8599996566772	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36144	O=C(O)CN(CCCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
10.9099998474121	QSARToolbox	-4	-5	O=C([O-])CN(CCC[NH+](CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCCN(CC(=O)[O-])CC(=O)[O-]	mol36145	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CCCN(CC(=O)O)CC(=O)O
10.6999998092651	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)O)C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36146	O=C(O)CN(CCCN(CC(=O)O)C[C@H](Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
2.09999990463257	QSARToolbox	-1	-2	O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
7.80999994277954	QSARToolbox	-1	-2	O=C([O-])CN(CCCl)CCN(CCCl)CC(=O)O,O=C([O-])CN(CCCl)CC[NH+](CCCl)CC(=O)[O-]	O=C([O-])CN(CCCl)CCN(CCCl)CC(=O)[O-]	mol36147	O=C(O)CN(CCCl)CCN(CCCl)CC(=O)O
2.63000011444092	QSARToolbox	-1	-2	O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])C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1.60000002384186	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC(=O)O)CC(O)=[OH+])C1CCCCC1,O=C(O)CN(CCN(CC(O)=[OH+])CC(O)=[OH+])C1CCCCC1,O=C(O)CN(CC[NH+](CC(O)=[OH+])C1CCCCC1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)C1CCCCC1)CC(O)=[OH+],O=C(O)CN(CCN(CC(O)=[OH+])C1CCCCC1)CC(O)=[OH+],O=C(O)C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C(O)C[NH+](CCN(CC(O)=[OH+])C1CCCCC1)CC(=O)O	O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(O)=[OH+],O=C(O)CN(CCN(CC(O)=[OH+])C1CCCCC1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C1CCCCC1	mol36148	O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O
3.53999996185303	QSARToolbox	1	0	O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=[OH+])NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(O)=[OH+])CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)NCc1ccccc1)CC(O)=[OH+]	O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)[O-])CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1	mol36149	O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1
6.82000017166138	QSARToolbox	0	-1	O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1cccc[nH+]1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1cccc[nH+]1,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1cccc[nH+]1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1,O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1	O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1,O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)[N-]c1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1	mol36150	O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1
2.52999997138977	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc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8.5	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)[O-])[nH+]1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CCN(CC(=O)O)Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1	mol36151	O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
1.89999997615814	QSARToolbox	1	0	O=C(O)CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)Cc1ccccc1,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)O	mol12041	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
4.21999979019165	QSARToolbox	0	-1	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O	mol36152	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O
8.59000015258789	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1	O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]	mol36153	O=C(O)CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
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8.64999961853027	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2cccc[nH+]2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-]	O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-]	mol36158	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O
3.29999995231628	QSARToolbox	-2	-3	O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)O,O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)(O)O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C(O)C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-]	O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)([O-])[O-])CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-]	mol36159	O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)(O)O)CCS(=O)(=O)O
7.75	QSARToolbox	-1	-2	O=C(O)CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	mol14616	O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
7.82000017166138	QSARToolbox	-1	-2	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-],O=C(O)CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])CN(CC[S-])CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
2.14000010490417	QSARToolbox	0	-1	O=C([O-])C[NH+](CCS)CC(=O)O,O=C(O)C[NH+](CC[S-])CC(=O)O,O=C(O)CN(CCS)CC(=O)O	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	mol9917	O=C(O)CN(CCS)CC(=O)O
1.79999995231628	QSARToolbox	1	0	O=C(O)CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.89999997615814	QSARToolbox	2	1	O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCSCCSCCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O	O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36160	O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.52999997138977	QSARToolbox	0	-1	O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
4.73000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(C[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](C[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(C[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36161	O=C(O)CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
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2.46000003814697	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=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1.96000003814697	QSARToolbox	2	1	O=C(O)CN(C/C=C/CN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(C/C=C/CN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(C/C=C/CN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36164	O=C(O)CN(C/C=C/CN(CC(=O)O)CC(=O)O)CC(=O)O
2.80999994277954	QSARToolbox	0	-1	O=C(O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
6.69999980926514	QSARToolbox	-1	-2	O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2O)sc2ccccc21,O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21,O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2O)sc2ccccc21,O=C([O-])C[n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21,O=C([O-])CN1C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21,O=C([O-])C[n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4[NH+]3CC(=O)[O-])=C2[O-])sc2ccccc21,O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21	O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21,O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2[O-])sc2ccccc21,O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21,O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2O)sc2ccccc21	mol36165	O=C(O)CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21
3.95000004768372	QSARToolbox	1	0	O=C(O)CN1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=[OH+])N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCN(CC(O)=[OH+])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	O=C(O)CN1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	mol36166	O=C(O)CN1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
3.32999992370605	QSARToolbox	1	0	O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=[OH+])Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(O)=[OH+])CC(=O)Nc2ccccc2NC(=O)C1	O=C([O-])CN1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1	mol36167	O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1
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CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1	mol36171	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
10.1000003814697	QSARToolbox	-4	-5	O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1	O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1	mol36171	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
4.40000009536743	QSARToolbox	1	0	O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH2+]CC[NH+](CC(=O)O)CC1,O=C(O)CN1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH2+]CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1	O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCNCCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH2+]CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1	mol36172	O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1
6.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	O=C([O-])CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	mol36173	O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
5.1399998664856	QSARToolbox	0	-1	O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1	O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2[N-]C(=O)C1	mol36174	O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1
3.66000008583069	QSARToolbox	0	-1	O=C(O)CNC(=[OH+])[C@H](S)C[S-],OC(=[OH+])CNC(=[OH+])[C@H]([S-])C[S-],O=C(O)CNC(=[OH+])[C@H]([S-])CS,O=C(NCC(O)=[OH+])[C@H](S)C[S-],O=C(NCC(O)=[OH+])[C@H]([S-])CS,O=C(O)CNC(=O)[C@H](S)CS	O=C(O)CNC(=[OH+])[C@H]([S-])C[S-],O=C(O)C[N-]C(=O)[C@H](S)CS,O=C(NCC(O)=[OH+])[C@H]([S-])C[S-],O=C([O-])CNC(=O)[C@H](S)CS,O=C(O)CNC(=O)[C@H](S)C[S-],O=C(O)CNC(=O)[C@H]([S-])CS	mol36175	O=C(O)CNC(=O)C(S)CS
10.6599998474121	QSARToolbox	-1	-2	O=C([O-])CNC(=O)CCNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CC[N-]S(=O)(=O)c1ccccc1,O=C(O)C[N-]C(=O)CCNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CC[N-]S(=O)(=O)c1ccccc1,O=C([O-])C[N-]C(=O)CCNS(=O)(=O)c1ccccc1,O=C(O)C[N-]C(=O)CC[N-]S(=O)(=O)c1ccccc1	mol36176	O=C(O)CNC(=O)CCNS(=O)(=O)c1ccccc1
3.26999998092651	QSARToolbox	1	0	O=C(O)CNC(=[OH+])CNC(=O)CNC(=O)[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=[OH+])[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=[OH+])CNC(=O)[C@@H]1CCCN1,O=C(CNC(=O)CNC(=O)[C@@H]1CCCN1)NCC(O)=[OH+]	O=C([O-])CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1	mol36177	O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1
3.35999989509583	QSARToolbox	0	-1	O=C([O-])CNC(=O)C[NH2+]S(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
3.44000005722046	QSARToolbox	0	-1	O=C([O-])CNC(=O)C[NH2+]S(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C(O)C[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol36178	O=C(O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.54999995231628	QSARToolbox	-1	-2	O=C(O)CNC(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C(O)C[N-]C(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)C[NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1	O=C([O-])CN(CC(=O)O)CC(=O)[N-]c1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(C(=O)[N-]CC(=O)O)cc1,O=C(O)C[N-]C(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])C[N-]C(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)CN(CC(=O)[O-])CC(=O)O)cc1	mol36179	O=C(O)CNC(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1
7.40000009536743	QSARToolbox	-1	-2	O=C([O-])CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,O=C(O)CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C(O)C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,O=C([O-])CNC(=O)c1ccc([NH+]=Cc2ccc([O-])cc2)cc1	O=C(O)C[N-]C(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C([O-])CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C([O-])C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1	mol36180	O=C(O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1
2.0699999332428	QSARToolbox	2	1	OC(=[OH+])CNC(=[OH+])c1ccc(N=Cc2ccccc2)cc1,O=C(O)CNC(=[OH+])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(NCC(O)=[OH+])c1ccc([NH+]=Cc2ccccc2)cc1	O=C(O)CNC(=[OH+])c1ccc(N=Cc2ccccc2)cc1,O=C(O)CNC(=O)c1ccc([NH+]=Cc2ccccc2)cc1,O=C(NCC(O)=[OH+])c1ccc(N=Cc2ccccc2)cc1	mol36181	O=C(O)CNC(=O)c1ccc(N=Cc2ccccc2)cc1
3.84999990463257	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccn1,O=C([O-])CNC(=O)c1cccc[nH+]1	O=C(O)C[N-]C(=O)c1ccccn1,O=C([O-])CNC(=O)c1ccccn1	mol36182	O=C(O)CNC(=O)c1ccccn1
5.90000009536743	QSARToolbox	0	-1	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1	O=C(O)[CH-]OC1COc2ccccc2OCCOCCOc2ccccc2OC1,O=C([O-])COC1COc2ccccc2OCCOCCOc2ccccc2OC1	mol36183	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1
4.55999994277954	QSARToolbox	0	-1	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1	O=C(O)[CH-]OC1COc2ccccc2OCCOCCOc2ccccc2OC1,O=C([O-])COC1COc2ccccc2OCCOCCOc2ccccc2OC1	mol36183	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1
4.98000001907349	QSARToolbox	0	-1	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O,O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	mol36184	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1,O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1,O=C([O-])COCC(COCC(=O)[O-])(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1,O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1	mol36185	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1,O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)c1ccccc1	mol36186	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1
7.30000019073486	QSARToolbox	-1	-2	O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1	O=C([O-])COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1	mol36187	O=C(O)COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1
6.75	QSARToolbox	0	-1	N#Cc1ccc(-c2nc3ccccc3[nH]2)c([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,[NH+]#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c1,N#Cc1ccc(-c2nc3ccccc3[n-]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	mol36188	N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1
7.98000001907349	QSARToolbox	-1	-2	O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1	O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C([O-])[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1	mol36189	O=C(O)COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1
5.21000003814697	QSARToolbox	0	-1	[NH+]#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3[NH2+]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1	N#Cc1ccc2[n-]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	mol36190	N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
2.05999994277954	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])C(F)(F)F	O=C([O-])C[S@@+]([O-])C(F)(F)F	mol9104	O=C(O)C[S+]([O-])C(F)(F)F
4.26999998092651	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Br)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Br)cc1	mol10754	O=C(O)C[S+]([O-])c1ccc(Br)cc1
4.26000022888184	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Cl)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Cl)cc1	mol10752	O=C(O)C[S+]([O-])c1ccc(Cl)cc1
4.28000020980835	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(F)cc1	O=C([O-])C[S@@+]([O-])c1ccc(F)cc1	mol10756	O=C(O)C[S+]([O-])c1ccc(F)cc1
4.05000019073486	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1cccc(Br)c1	O=C([O-])C[S@+]([O-])c1cccc(Br)c1	mol10753	O=C(O)C[S+]([O-])c1cccc(Br)c1
4.28999996185303	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1cccc(Cl)c1	O=C([O-])C[S@@+]([O-])c1cccc(Cl)c1	mol10751	O=C(O)C[S+]([O-])c1cccc(Cl)c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1ccccc1	O=C([O-])C[S@+]([O-])c1ccccc1	mol10613	O=C(O)C[S+]([O-])c1ccccc1
3.59999990463257	QSARToolbox	-1	-2	O=C([O-])CS[C@@H](S)C(=O)O,O=C(O)CS[C@@H](S)C(=O)[O-],O=C(O)CS[C@@H]([S-])C(=O)O	O=C([O-])CS[C@@H]([S-])C(=O)O,O=C(O)CS[C@@H]([S-])C(=O)[O-],O=C([O-])CS[C@@H](S)C(=O)[O-]	mol36191	O=C(O)CSC(S)C(=O)O
4.32000017166138	QSARToolbox	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.32999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.76999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccc(S)cc1	O=C([O-])CSc1ccc(S)cc1,O=C(O)CSc1ccc([S-])cc1	mol12521	O=C(O)CSc1ccc(S)cc1
2.53999996185303	QSARToolbox	2	1	Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.96000003814697	QSARToolbox	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
7.44999980926514	QSARToolbox	1	0	O=S(=O)(Cc1ccc(Cl)cc1)[NH2+]CCCCc1c[nH]cn1,O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]c[nH+]1	O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1	mol36192	O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1
6.69000005722046	QSARToolbox	1	0	Clc1ccc(Cc2noc(CCc3c[nH]c[nH+]3)n2)cc1,Clc1ccc(Cc2noc(CCc3c[nH]cn3)[nH+]2)cc1,Clc1ccc(Cc2nc(CCc3c[nH]cn3)o[nH+]2)cc1	Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1	mol36193	Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
5.32800006866455	QSARToolbox	0	-1	Clc1ccc(Cl)c(Nc2nnn[nH]2)c1	Clc1ccc(Cl)c(Nc2nnn[n-]2)c1,Clc1ccc(Cl)c([N-]c2nnn[nH]2)c1	mol36194	Clc1ccc(Cl)c(Nc2nnn[nH]2)c1
9.69999980926514	QSARToolbox	0	-1	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]	[N-]=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-]c1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccc(Cl)cc1	mol28078	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]
8.5	QSARToolbox	1	0	N/C(=[NH+]\c1ccc(Cl)cc1)c1ccccc1	N/C(=N\c1ccc(Cl)cc1)c1ccccc1	mol28094	N/C(=N\c1ccc(Cl)cc1)c1ccccc1
10.8000001907349	QSARToolbox	0	-1	S=CNc1ccc(Cl)cc1	S=C[N-]c1ccc(Cl)cc1	mol13026	S=CNc1ccc(Cl)cc1
4.69000005722046	QSARToolbox	1	0	Clc1ccc(N/N=C/c2ccccn2)[nH+]c1,Clc1ccc([NH2+]/N=C/c2ccccn2)nc1,Clc1ccc(N/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)nc1	Clc1ccc(N/N=C/c2ccccn2)nc1	mol36197	Clc1ccc(N/N=C/c2ccccn2)nc1
2.0699999332428	QSARToolbox	2	1	Clc1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,Clc1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1,Clc1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,Clc1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,Clc1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1	Clc1ccc(N/N=C/c2ccccn2)[nH+]c1,Clc1ccc([NH2+]/N=C/c2ccccn2)nc1,Clc1ccc(N/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)nc1	mol36197	Clc1ccc(N/N=C/c2ccccn2)nc1
5.01900005340576	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)c(Cl)c1	Clc1ccc(Nc2nnn[n-]2)c(Cl)c1,Clc1ccc([N-]c2nnn[nH]2)c(Cl)c1	mol36198	Clc1ccc(Nc2nnn[nH]2)c(Cl)c1
5.62400007247925	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)cc1	Clc1ccc([N-]c2nnn[nH]2)cc1,Clc1ccc(Nc2nnn[n-]2)cc1	mol36199	Clc1ccc(Nc2nnn[nH]2)cc1
5.27799987792969	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)cc1Cl	Clc1ccc(Nc2nnn[n-]2)cc1Cl,Clc1ccc([N-]c2nnn[nH]2)cc1Cl	mol36200	Clc1ccc(Nc2nnn[nH]2)cc1Cl
5.11999988555908	QSARToolbox	0	-1	S=C(Nc1ccccc1)Sc1ccc(Cl)cc1	S=C([N-]c1ccccc1)Sc1ccc(Cl)cc1	mol36201	S=C(Nc1ccccc1)Sc1ccc(Cl)cc1
10.3900003433228	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1	mol36202	O=C1N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1
0.699999988079071	QSARToolbox	1	0	Clc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14843	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.409999996423721	QSARToolbox	1	0	Clc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14841	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1
6.17999982833862	QSARToolbox	1	0	Clc1ccc([C@H]2C[NH2+]2)cc1	Clc1ccc([C@H]2CN2)cc1	mol13183	Clc1ccc(C2CN2)cc1
5.01000022888184	QSARToolbox	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
7.90000009536743	QSARToolbox	1	0	Clc1ccc(C=NCC[NH+]=Cc2ccc(Cl)cc2)cc1	Clc1ccc(C=NCCN=Cc2ccc(Cl)cc2)cc1	mol36204	Clc1ccc(C=NCCN=Cc2ccc(Cl)cc2)cc1
7.98000001907349	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(Cl)cc1	mol798	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1
11.789999961853	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1	mol36205	O=C1N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1
1.66999995708466	QSARToolbox	1	0	[OH+]=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1,O=C(N/N=C/c1ccc(Cl)cc1)c1cc[nH+]cc1,O=C(N/[NH+]=C/c1ccc(Cl)cc1)c1ccncc1	O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1	mol36206	O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1
10.5299997329712	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1	mol36207	O=C1N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1
11.8400001525879	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2[N-]1	mol36208	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1
2.08999991416931	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2Br)c2cc(Cl)ccc2N1,[OH+]=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	mol36208	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1
2.0	QSARToolbox	2	1	O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc2N1,[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2cc(Cl)ccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc2N1	mol36209	O=C1CN/N=C(/c2ccccc2)c2cc(Cl)ccc2N1
6.19999980926514	QSARToolbox	2	1	Clc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol36210	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.44000005722046	QSARToolbox	1	0	Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol36210	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.15999984741211	QSARToolbox	1	0	Clc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,Clc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol36211	Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
3.84999990463257	QSARToolbox	1	0	Clc1ccc2[nH+]c3ccccc3c(Cl)c2c1	Clc1ccc2nc3ccccc3c(Cl)c2c1	mol36212	Clc1ccc2nc3ccccc3c(Cl)c2c1
4.69999980926514	QSARToolbox	0	-1	N#CC(C#N)=NNc1c(Cl)cccc1Cl	N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
5.15000009536743	QSARToolbox	0	-1	S=C(Nc1cccc(Cl)c1)Sc1ccccc1	S=C([N-]c1cccc(Cl)c1)Sc1ccccc1	mol36213	S=C(Nc1cccc(Cl)c1)Sc1ccccc1
10.8000001907349	QSARToolbox	0	-1	S=CNc1cccc(Cl)c1	S=C[N-]c1cccc(Cl)c1	mol13023	S=CNc1cccc(Cl)c1
5.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1cccc(Cl)c1Cl	N#CC(C#N)=N[N-]c1cccc(Cl)c1Cl	mol14298	N#CC(C#N)=NNc1cccc(Cl)c1Cl
5.53499984741211	QSARToolbox	0	-1	Clc1cccc(Nc2nnn[nH]2)c1	Clc1cccc([N-]c2nnn[nH]2)c1,Clc1cccc(Nc2nnn[n-]2)c1	mol25953	Clc1cccc(Nc2nnn[nH]2)c1
12.3500003814697	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1	mol36215	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1
3.60999989509583	QSARToolbox	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
11.5200004577637	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	mol36216	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
10.6999998092651	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1	mol36217	O=C1N/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1
3.70000004768372	QSARToolbox	1	0	Clc1cccc(-c2cccc[nH+]2)n1,Clc1cccc(-c2ccccn2)[nH+]1	Clc1cccc(-c2ccccn2)n1	mol13756	Clc1cccc(-c2ccccn2)n1
10.0299997329712	QSARToolbox	0	-1	S=CNc1ccccc1Cl	S=C[N-]c1ccccc1Cl	mol13019	S=CNc1ccccc1Cl
5.82999992370606	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.84999990463257	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.2979998588562	QSARToolbox	0	-1	Clc1ccccc1Nc1nnn[nH]1	Clc1ccccc1Nc1nnn[n-]1,Clc1ccccc1[N-]c1nnn[nH]1	mol25952	Clc1ccccc1Nc1nnn[nH]1
10.8500003814697	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1	mol36218	O=C1N/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1
3.79999995231628	QSARToolbox	1	0	Clc1cc[nH+]c(-c2ccccn2)c1,Clc1ccnc(-c2cccc[nH+]2)c1	Clc1ccnc(-c2ccccn2)c1	mol13757	Clc1ccnc(-c2ccccn2)c1
3.99000000953674	QSARToolbox	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
2.6800000667572	QSARToolbox	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
1.5900000333786	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Cl)n2)n1	mol13472	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1
0.159999996423721	QSARToolbox	1	0	Cn1cc(Cl)c[nH+]1	Cn1cc(Cl)cn1	mol16027	Cn1cc(Cl)cn1
5.51999998092651	QSARToolbox	1	0	Cn1cc([NH3+])cn1,Cn1cc(N)c[nH+]1	Cn1cc(N)cn1	mol16044	Cn1cc(N)cn1
11.8000001907349	QSARToolbox	0	-1	Cn1cc([C@@]2(c3c[nH]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21	Cn1cc([C@@]2(c3c[n-]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21	mol36220	Cn1cc(C2(c3c[nH]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21
0.400000005960465	QSARToolbox	2	1	Cn1cc[nH+]c1-c1cccc[nH+]1	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
4.90999984741211	QSARToolbox	1	0	Cn1ccnc1-c1[nH+]ccn1C	Cn1ccnc1-c1nccn1C	mol12756	Cn1ccnc1-c1nccn1C
9.60999965667725	QSARToolbox	-1	-2	Cn1cc[nH+]c1C(O)(C[S-])C[S-],Cn1ccnc1C(O)(C[S-])CS,Cn1ccnc1C([O-])(CS)CS,Cn1ccnc1C([OH2+])(C[S-])C[S-]	Cn1ccnc1C([O-])(C[S-])CS,Cn1ccnc1C(O)(C[S-])C[S-]	mol36221	Cn1ccnc1C(O)(CS)CS
4.05000019073486	QSARToolbox	1	0	""	""	mol13672	Cn1ccnc1N=[N+]=[N-]
5.48000001907349	QSARToolbox	0	-1	Cn1cnc(/N=N/[O-])[nH+]1,Cn1c[nH+]c(/N=N/[O-])n1,Cn1cnc(/N=N/O)n1	Cn1cnc(/N=N/[O-])n1	mol13675	Cn1cnc(/N=N/O)n1
8.07999992370606	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc(Br)c1	CN(C)C=Nc1cccc(Br)c1	mol32736	CN(C)C=Nc1cccc(Br)c1
9.10999965667725	QSARToolbox	1	0	Cc1cccc([NH+]=CN(C)C)c1	Cc1cccc(N=CN(C)C)c1	mol32769	Cc1cccc(N=CN(C)C)c1
7.96999979019165	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc(Cl)c1	CN(C)C=Nc1cccc(Cl)c1	mol32738	CN(C)C=Nc1cccc(Cl)c1
7.28999996185303	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc([N+](=O)[O-])c1	CN(C)C=Nc1cccc([N+](=O)[O-])c1	mol32740	CN(C)C=Nc1cccc([N+](=O)[O-])c1
9.0	QSARToolbox	1	0	CN(C)C=[NH+]c1ccccc1	CN(C)C=Nc1ccccc1	mol32818	CN(C)C=Nc1ccccc1
7.40999984741211	QSARToolbox	1	0	CN(C)C=[NH+]c1ccccc1O	CN(C)C=[NH+]c1ccccc1[O-],CN(C)C=Nc1ccccc1O	mol32465	CN(C)C=Nc1ccccc1O
10.1199998855591	QSARToolbox	1	0	C[NH+](C)CC#CCCCCCN,CN(C)CC#CCCCCC[NH3+]	CN(C)CC#CCCCCCN	mol36222	CN(C)CC#CCCCCCN
7.46000003814697	QSARToolbox	1	0	CC(Cc1ccccc1)=[NH+]NC(=O)CN(C)C,CC(Cc1ccccc1)=NNC(=O)C[NH+](C)C,CC(Cc1ccccc1)=NNC(=[OH+])CN(C)C	CC(Cc1ccccc1)=NNC(=O)CN(C)C	mol36223	CC(Cc1ccccc1)=NNC(=O)CN(C)C
7.09999990463257	QSARToolbox	1	0	C[NH+](C)CC(=O)NO	C[NH+](C)CC(=O)N[O-],CN(C)CC(=O)NO	mol9244	CN(C)CC(=O)NO
5.21000003814697	QSARToolbox	2	1	C[NH+](C)CC(C)(C)[NH3+]	C[NH+](C)CC(C)(C)N,CN(C)CC(C)(C)[NH3+]	mol24469	CN(C)CC(C)(C)N
10.8999996185303	QSARToolbox	0	-1	CC(CN(C)C)=NO,CC(C[NH+](C)C)=N[O-]	CC(CN(C)C)=N[O-]	mol12469	CC(CN(C)C)=NO
7.44999980926514	QSARToolbox	1	0	CC(=[OH+])O[C@H](COc1cccc2ccccc12)CN(C)C,CC(=O)O[C@H](COc1cccc2ccccc12)C[NH+](C)C	CC(=O)O[C@H](COc1cccc2ccccc12)CN(C)C	mol36224	CC(=O)OC(COc1cccc2ccccc12)CN(C)C
6.09999990463257	QSARToolbox	1	0	C[NH+](C)C[C@@H](CSC#N)SC#N	CN(C)C[C@@H](CSC#N)SC#N	mol12895	CN(C)CC(CSC#N)SC#N
6.5	QSARToolbox	1	0	CN(C)C[C@H](CSC(=O)c1ccccc1)SC(=[OH+])c1ccccc1,CN(C)C[C@H](CSC(=[OH+])c1ccccc1)SC(=O)c1ccccc1,C[NH+](C)C[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1	CN(C)C[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1	mol36225	CN(C)CC(CSC(=O)c1ccccc1)SC(=O)c1ccccc1
7.80000019073486	QSARToolbox	1	0	C[NH+](C)C[C@H](CSC(N)=O)SC(N)=O,CN(C)C[C@H](CSC(N)=O)SC(N)=[OH+],CN(C)C[C@H](CSC(N)=[OH+])SC(N)=O	CN(C)C[C@H](CSC(N)=O)SC(N)=O	mol36226	CN(C)CC(CSC(N)=O)SC(N)=O
7.30000019073486	QSARToolbox	1	0	C[NH+](C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	CN(C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	mol15095	CN(C)CC(CSCc1ccccc1)SCc1ccccc1
7.5	QSARToolbox	1	0	C[NH+](C)C[C@H](Cl)CCl	CN(C)C[C@H](Cl)CCl	mol12477	CN(C)CC(Cl)CCl
5.0	QSARToolbox	1	0	C[NH+](C)CC(F)(F)C(F)(F)F	CN(C)CC(F)(F)C(F)(F)F	mol36227	CN(C)CC(F)(F)C(F)(F)F
6.59999990463257	QSARToolbox	1	0	C[NH+](C)C[C@@H](F)C(F)(F)F	CN(C)C[C@@H](F)C(F)(F)F	mol31879	CN(C)CC(F)C(F)(F)F
6.32000017166138	QSARToolbox	1	0	C[NH+](C)CC(F)F	CN(C)CC(F)F	mol36228	CN(C)CC(F)F
3.80999994277954	QSARToolbox	1	0	C[NH+](C)C[C@H](O)CC(=O)O	CN(C)C[C@H](O)CC(=O)O,C[NH+](C)C[C@H](O)CC(=O)[O-]	mol9822	CN(C)CC(O)CC(=O)O
5.75	QSARToolbox	-1	-2	CN(C)CC(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)(O)O	CN(C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CC(P(=O)([O-])[O-])P(=O)(O)O	mol13702	CN(C)CC(P(=O)(O)O)P(=O)(O)O
8.0	QSARToolbox	1	0	C[NH+](C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	mol20528	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1
5.76999998092651	QSARToolbox	2	1	C[NH+](C)C[C@H]1CCC[NH2+]1	CN(C)C[C@H]1CCC[NH2+]1,C[NH+](C)C[C@H]1CCCN1	mol36229	CN(C)CC1CCCN1
8.64999961853027	QSARToolbox	1	0	CN(C)CCC(=[OH+])NCCO,C[NH+](C)CCC(=O)NCCO,CN(C)CCC(=O)NCC[OH2+]	CN(C)CCC(=O)NCCO	mol36230	CN(C)CCC(=O)NCCO
8.27000045776367	QSARToolbox	1	0	CN(C)CCC(=O)O[NH3+],CN(C)CCC(=[OH+])ON,C[NH+](C)CCC(=O)ON	CN(C)CCC(=O)ON	mol36231	CN(C)CCC(=O)ON
9.36999988555908	QSARToolbox	1	0	C=C(C)C(=O)NC(C)(C)CC[NH+](C)C	C=C(C)C(=O)NC(C)(C)CCN(C)C	mol13329	C=C(C)C(=O)NC(C)(C)CCN(C)C
9.39000034332275	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+](C)C	C=CC(=O)NC(C)(C)CCN(C)C	mol13692	C=CC(=O)NC(C)(C)CCN(C)C
11.1999998092651	QSARToolbox	0	-1	CC(CC[NH+](C)C)=N[O-],CC(CCN(C)C)=NO	CC(CCN(C)C)=N[O-]	mol13494	CC(CCN(C)C)=NO
8.10000038146973	QSARToolbox	1	0	C[NH+](C)CCC(F)(Cl)Cl	CN(C)CCC(F)(Cl)Cl	mol36232	CN(C)CCC(F)(Cl)Cl
8.05000019073486	QSARToolbox	1	0	C[NH+](C)CCC(F)(F)F	CN(C)CCC(F)(F)F	mol36233	CN(C)CCC(F)(F)F
9.85000038146973	QSARToolbox	0	-1	CN(C)CCC(=O)O,C[NH+](C)CCC(=O)[O-]	CN(C)CCC(=O)[O-]	mol5347	CN(C)CCC(=O)O
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	mol20529	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1
8.39999961853027	QSARToolbox	1	0	C[NH+](C)CCCC(=O)NO	CN(C)CCCC(=O)NO,C[NH+](C)CCCC(=O)N[O-]	mol9831	CN(C)CCCC(=O)NO
9.52999973297119	QSARToolbox	1	0	Cc1ccc(OC(=O)CCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCN(C)C)cc1	mol14463	Cc1ccc(OC(=O)CCCN(C)C)cc1
9.88000011444092	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccc(Cl)cc1,CN(C)CCCC(=[OH+])Oc1ccc(Cl)cc1	CN(C)CCCC(=O)Oc1ccc(Cl)cc1	mol36234	CN(C)CCCC(=O)Oc1ccc(Cl)cc1
9.60000038146973	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14862	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.81999969482422	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.69999980926514	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccccc1	CN(C)CCCC(=O)Oc1ccccc1	mol14327	CN(C)CCCC(=O)Oc1ccccc1
9.60000038146973	QSARToolbox	1	0	C[NH+](C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	mol20530	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1
9.86999988555908	QSARToolbox	1	0	Cc1ccc(OC(=O)CCCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCCN(C)C)cc1	mol15257	Cc1ccc(OC(=O)CCCCN(C)C)cc1
10.1300001144409	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccc(Cl)cc1,CN(C)CCCCC(=[OH+])Oc1ccc(Cl)cc1	CN(C)CCCCC(=O)Oc1ccc(Cl)cc1	mol36235	CN(C)CCCCC(=O)Oc1ccc(Cl)cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
10.0699996948242	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol15573	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1
10.0	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccccc1	CN(C)CCCCC(=O)Oc1ccccc1	mol14462	CN(C)CCCCC(=O)Oc1ccccc1
9.02000045776367	QSARToolbox	1	0	CN(C)CCCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCCNC(=O)C=NO	C[NH+](C)CCCCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCCCNC(=O)C=NO	mol32527	CN(C)CCCCCCCCCCNC(=O)C=NO
8.98999977111816	QSARToolbox	1	0	CN(C)CCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCNC(=O)C=NO	CN(C)CCCCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCCCNC(=O)C=N[O-]	mol32524	CN(C)CCCCCCCCCNC(=O)C=NO
8.97000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCCCCNC(=O)C=NO,CN(C)CCCCCCCCNC(=O)C=[NH+]O	C[NH+](C)CCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCNC(=O)C=NO	mol32319	CN(C)CCCCCCCCNC(=O)C=NO
8.97999954223633	QSARToolbox	1	0	CN(C)CCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCNC(=O)C=NO	CN(C)CCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCNC(=O)C=N[O-]	mol32303	CN(C)CCCCCCCNC(=O)C=NO
8.93000030517578	QSARToolbox	1	0	C[NH+](C)CCCCCCNC(=O)C=NO,CN(C)CCCCCCNC(=O)C=[NH+]O,CN(C)CCCCCCNC(=[OH+])C=NO	CN(C)CCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCNC(=O)C=N[O-]	mol32283	CN(C)CCCCCCNC(=O)C=NO
10.4399995803833	QSARToolbox	1	0	CN(C)CCCCC[NH3+],C[NH+](C)CCCCCN	CN(C)CCCCCN	mol36236	CN(C)CCCCCN
8.88000011444092	QSARToolbox	1	0	CN(C)CCCCCNC(=O)C=[NH+]O,CN(C)CCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCNC(=O)C=NO	C[NH+](C)CCCCCNC(=O)C=N[O-],CN(C)CCCCCNC(=O)C=NO	mol32568	CN(C)CCCCCNC(=O)C=NO
7.40000009536743	QSARToolbox	2	1	C[NH+](C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14994	CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
5.17999982833862	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
3.73000001907349	QSARToolbox	2	1	C[NH+](C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O	C[NH+](C)CCCCN=C(c1ccccc1O)c1ccccc1O,CN(C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCCC[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol36237	CN(C)CCCCN=C(c1ccccc1O)c1ccccc1O
8.8100004196167	QSARToolbox	1	0	C[NH+](C)CCCCNC(=O)C=NO,CN(C)CCCCNC(=O)C=[NH+]O,CN(C)CCCCNC(=[OH+])C=NO	CN(C)CCCCNC(=O)C=NO,C[NH+](C)CCCCNC(=O)C=N[O-]	mol32450	CN(C)CCCCNC(=O)C=NO
6.90000009536743	QSARToolbox	2	1	CN(C)CCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.71000003814697	QSARToolbox	2	1	CN(C)CCCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CN(C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	mol15373	CN(C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C(C)(C)C)cc1	CN(C)CCCCc1ccc(C(C)(C)C)cc1	mol262	CN(C)CCCCc1ccc(C(C)(C)C)cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2(C)COC2)cc1	CN(C)CCCCc1ccc(C2(C)COC2)cc1	mol20525	CN(C)CCCCc1ccc(C2(C)COC2)cc1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2(F)COC2)cc1	CN(C)CCCCc1ccc(C2(F)COC2)cc1	mol20796	CN(C)CCCCc1ccc(C2(F)COC2)cc1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2COC2)cc1	CN(C)CCCCc1ccc(C2COC2)cc1	mol20526	CN(C)CCCCc1ccc(C2COC2)cc1
8.68000030517578	QSARToolbox	1	0	CN(C)CCCN(C)C(=O)C=[NH+]O,CN(CCC[NH+](C)C)C(=O)C=NO,CN(C)CCCN(C)C(=[OH+])C=NO	CN(C)CCCN(C)C(=O)C=NO,CN(CCC[NH+](C)C)C(=O)C=N[O-]	mol32564	CN(C)CCCN(C)C(=O)C=NO
4.53999996185303	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
3.38000011444092	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc(C(F)(F)F)c1	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc(C(F)(F)F)c1,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc(C(F)(F)F)c1	mol36238	Cc1ccccc1C(=NCCCN(C)C)c1cccc(C(F)(F)F)c1
3.82999992370605	QSARToolbox	2	1	Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.25999999046326	QSARToolbox	2	1	Cc1cccc(Cl)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
3.86999988555908	QSARToolbox	2	1	Cc1ccc(Cl)cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
3.14000010490417	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
5.09999990463257	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccc2ccccc2c1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccc2ccccc2c1,C[NH+](C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1	mol32762	CN(C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1
4.15999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1cccc2ccccc12	C[NH+](C)CCCN=C(c1ccccc1)c1cccc2ccccc12,CN(C)CCC[NH+]=C(c1ccccc1)c1cccc2ccccc12	mol32755	CN(C)CCCN=C(c1ccccc1)c1cccc2ccccc12
5.19999980926514	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
4.42999982833862	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1-c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1-c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1	mol32757	CN(C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1
4.28999996185303	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1	mol15378	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1
3.46000003814697	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl	C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1Cl,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl	mol32751	CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl
3.30999994277954	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1O	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1[O-],C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1O,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1O	mol32753	CN(C)CCCN=C(c1ccccc1)c1ccccc1O
4.1399998664856	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
4.67000007629395	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1-c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1	mol15600	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1
4.30000019073486	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
3.36999988555908	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.8199999332428	QSARToolbox	3	2	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+],Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.95000004768372	QSARToolbox	2	1	CC(=[OH+])Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,CC(=O)Nc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C,CC(=[OH+])Nc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	CC(=O)Nc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C,CC(=[OH+])Nc1ccccc1C(=NCCCN(C)C)c1ccccc1C,CC(=O)Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C	mol36239	CC(=O)Nc1ccccc1C(=NCCCN(C)C)c1ccccc1C
3.41000008583069	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1O)c1ccccc1O	CN(C)CCC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCCN=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCC[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol36240	CN(C)CCCN=C(c1ccccc1O)c1ccccc1O
9.13000011444092	QSARToolbox	1	0	CC(=[NH+]O)C(=O)NCCCN(C)C,CC(=NO)C(=[OH+])NCCCN(C)C,CC(=NO)C(=O)NCCC[NH+](C)C	CC(=NO)C(=O)NCCCN(C)C,CC(=N[O-])C(=O)NCCC[NH+](C)C	mol36241	CC(=NO)C(=O)NCCCN(C)C
9.8100004196167	QSARToolbox	0	-1	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	CN(C)CCCNC(=O)C=N[O-],CN(C)CCC[N-]C(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
8.67000007629395	QSARToolbox	1	0	C[NH+](C)CCCNC(=O)C=NO,CN(C)CCCNC(=O)C=[NH+]O,CN(C)CCCNC(=[OH+])C=NO	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
6.67000007629395	QSARToolbox	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6399998664856	QSARToolbox	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.09999990463257	QSARToolbox	2	1	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	mol15078	Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C
6.07000017166138	QSARToolbox	2	1	Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C	mol15077	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C
6.01000022888184	QSARToolbox	2	1	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCCN(C)C	mol15372	Cc1cnc2cccc([N+](=O)[O-])c2c1NCCCN(C)C
5.34999990463257	QSARToolbox	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
4.42999982833862	QSARToolbox	2	1	CN(C)CCC[NH2+]c1c([N+](=O)[O-])c[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
6.40999984741211	QSARToolbox	2	1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1,Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
5.42999982833862	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)nc12	mol15598	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)nc12
6.71000003814697	QSARToolbox	2	1	Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12	mol15369	Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12
6.36999988555908	QSARToolbox	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.84000015258789	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
5.51000022888184	QSARToolbox	2	1	Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]	Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]	mol18079	Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]
6.90999984741211	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
7.38000011444092	QSARToolbox	2	1	Cc1cc2[nH+]ccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
6.76999998092651	QSARToolbox	2	1	C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1cc[nH+]c2cc([N+](=O)[O-])ccc12	CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol14728	CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12
6.15000009536743	QSARToolbox	2	1	Cc1ccc2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.98999977111816	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
6.3899998664856	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
8.85000038146973	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
4.05000019073486	QSARToolbox	2	1	CN(C)CCC[NH2+]c1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1nc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]c[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12	mol18078	CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12
3.11999988555908	QSARToolbox	5	4	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol36242	CN(C)CCN(C)CCN(C)CCN(C)CCN(C)C
5.90000009536743	QSARToolbox	4	3	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CC[NH+](C)CCN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C	mol36243	CN(C)CCN(C)CCN(C)CCN(C)CCN(C)CCN(C)C
4.8600001335144	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCC1	C[NH+](C)CCN1CCCC1,CN(C)CC[NH+]1CCCC1	mol3881	CN(C)CCN1CCCC1
5.96999979019165	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCCC1	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	mol3574	CN(C)CCN1CCCCC1
9.43000030517578	QSARToolbox	1	0	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	CN(C)CCN1CCCCC1	mol3574	CN(C)CCN1CCCCC1
5.97499990463257	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCCC1	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	mol3574	CN(C)CCN1CCCCC1
2.8199999332428	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.49000000953674	QSARToolbox	2	1	C[NH+](C)CC[NH+]=C(c1ccccc1O)c1ccccc1O	C[NH+](C)CC[NH+]=C(c1ccccc1[O-])c1ccccc1O,CN(C)CC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCN=C(c1ccccc1O)c1ccccc1O	mol36244	CN(C)CCN=C(c1ccccc1O)c1ccccc1O
8.17000007629395	QSARToolbox	1	0	C[NH+](C)CCNC(=O)C=NO,CN(C)CCNC(=[OH+])C=NO,CN(C)CCNC(=O)C=[NH+]O	C[NH+](C)CCNC(=O)C=N[O-],CN(C)CCNC(=O)C=NO	mol32549	CN(C)CCNC(=O)C=NO
5.07999992370606	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc([NH2+]c2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1	CN(C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1	mol36245	CN(C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1
8.30000019073486	QSARToolbox	1	0	CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12	mol16149	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
4.19999980926514	QSARToolbox	1	0	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCC[NH+](C)C)n1,CN(C)CCNC(=O)c1nc(C(=[OH+])NCCN(C)C)n[nH]1,CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)[nH+]1,CN(C)CCNC(=O)c1n[nH]c(C(=[OH+])NCCN(C)C)n1,CN(C)CCNC(=O)c1nc(C(=O)NCCN(C)C)[nH+][nH]1,CN(C)CCNC(=O)c1nc(C(=O)NCC[NH+](C)C)n[nH]1	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1	mol36246	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1
3.73000001907349	QSARToolbox	3	2	C[NH+](C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C	C[NH+](C)CCNC1=NC(C)(C)[NH+]([O])C1(C)C,CN(C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C,C[NH+](C)CCNC1=[NH+]C(C)(C)N([O])C1(C)C	mol36247	CN(C)CCNC1=NC(C)(C)N([O])C1(C)C
3.5699999332428	QSARToolbox	2	1	CN(C)CC[NH2+]S(=O)(=O)c1cccc2c([NH+](C)C)cccc12,C[NH+](C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+](C)C)cccc12	CN(C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)CC[NH2+]S(=O)(=O)c1cccc2c(N(C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
4.90000009536743	QSARToolbox	2	1	CN(C)CC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15647	CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
5.76999998092651	QSARToolbox	2	1	CN(C)CC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	mol15456	CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12
7.03999996185303	QSARToolbox	1	0	CN(C)CCS(=O)(=[OH+])c1ccccc1,C[NH+](C)CCS(=O)(=O)c1ccccc1	CN(C)CCS(=O)(=O)c1ccccc1	mol36248	CN(C)CCS(=O)(=O)c1ccccc1
7.05000019073486	QSARToolbox	1	0	CN(C)CCS(=O)(=[OH+])c1ccccc1,C[NH+](C)CCS(=O)(=O)c1ccccc1	CN(C)CCS(=O)(=O)c1ccccc1	mol36248	CN(C)CCS(=O)(=O)c1ccccc1
8.0	QSARToolbox	2	1	C[NH+](C)CCSCC[NH+](C)C	CN(C)CCSCC[NH+](C)C	mol14055	CN(C)CCSCCN(C)C
9.10000038146973	QSARToolbox	1	0	CN(C)CCSCC[NH+](C)C	CN(C)CCSCCN(C)C	mol14055	CN(C)CCSCCN(C)C
4.36999988555908	QSARToolbox	0	-1	CN(C)CCSP(=O)(O)O	""	mol36249	CN(C)CCSP(=O)(O)O
4.73999977111816	QSARToolbox	1	0	C[NH+](C)CC[SeH]	CN(C)CC[SeH],C[NH+](C)CC[Se-]	mol15888	CN(C)CC[SeH]
9.39000034332275	QSARToolbox	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
6.05000019073486	QSARToolbox	0	-1	CN(C)CS(=O)(=O)O,C[NH+](C)CS(=O)(=O)[O-]	CN(C)CS(=O)(=O)[O-]	mol36250	CN(C)CS(=O)(=O)O
12.1800003051758	QSARToolbox	0	-1	CN(C)Cc1c(O)c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12,C[NH+](C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12	CN(C)Cc1c([O-])c(O)c(CN(C)C)c2ccccc12,CN(C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12	mol12091	CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12
6.94999980926514	QSARToolbox	1	0	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)[O-],C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c([O-])c(O)c(C[NH+](C)C)c1C(=O)O	mol11890	CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O
9.19999980926514	QSARToolbox	1	0	C[NH+](C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	mol14872	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C
6.44999980926514	QSARToolbox	2	1	Cc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	Cc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,Cc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11892	Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
8.69999980926514	QSARToolbox	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.64999961853027	QSARToolbox	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
4.92000007629395	QSARToolbox	3	2	C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O	CN(C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1[O-],CN(C)Cc1cc(C[NH+](C)C)c(O)c(O)c1C[NH+](C)C,CN(C)Cc1c(C[NH+](C)C)cc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c([O-])c1O	mol30876	CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O
5.19999980926514	QSARToolbox	2	1	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	mol11805	CN(C)Cc1cc(Cl)cc(CN(C)C)c1O
7.94999980926514	QSARToolbox	1	0	C[NH+](C)Cc1cc(Cl)ccc1O	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	mol11134	CN(C)Cc1cc(Cl)ccc1O
5.76999998092651	QSARToolbox	2	1	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(F)cc(C[NH+](C)C)c1O	mol11806	CN(C)Cc1cc(F)cc(CN(C)C)c1O
7.21999979019165	QSARToolbox	2	1	C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1	C[NH+](C)Cc1cc(O)c([O-])c(C[NH+](C)C)c1,C[NH+](C)Cc1cc([O-])c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O	mol14443	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
5.65000009536743	QSARToolbox	2	1	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	mol12225	CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O
6.30000019073486	QSARToolbox	2	1	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	mol12092	CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O
6.3899998664856	QSARToolbox	2	1	C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1O	CN(C)Cc1ccc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1[O-]	mol14442	CN(C)Cc1ccc(CN(C)C)c(O)c1O
8.43000030517578	QSARToolbox	1	0	CN(C)Cc1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)Cc1ccc(NC(=O)C=NO)cc1,CN(C)Cc1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)Cc1ccc(NC(=O)C=N[O-])cc1,CN(C)Cc1ccc(NC(=O)C=NO)cc1	mol32298	CN(C)Cc1ccc(NC(=O)C=NO)cc1
8.26000022888184	QSARToolbox	1	0	C[NH+](C)Cc1ccc(O)c(O)c1O	C[NH+](C)Cc1ccc(O)c(O)c1[O-],C[NH+](C)Cc1ccc([O-])c(O)c1O,C[NH+](C)Cc1ccc(O)c([O-])c1O,CN(C)Cc1ccc(O)c(O)c1O	mol13959	CN(C)Cc1ccc(O)c(O)c1O
8.30000019073486	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
11.1000003814697	QSARToolbox	0	-1	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	Cc1cccc(CN(C)C)c1[O-]	mol11407	Cc1cccc(CN(C)C)c1O
8.06999969482422	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.27999973297119	QSARToolbox	1	0	C[NH+](C)Cc1cccc(NC(=O)C=NO)c1,CN(C)Cc1cccc(NC(=O)C=[NH+]O)c1,CN(C)Cc1cccc(NC(=[OH+])C=NO)c1	CN(C)Cc1cccc(NC(=O)C=NO)c1,C[NH+](C)Cc1cccc(NC(=O)C=N[O-])c1	mol32514	CN(C)Cc1cccc(NC(=O)C=NO)c1
8.01000022888184	QSARToolbox	1	0	C[NH+](C)Cc1cccc(O)c1O	C[NH+](C)Cc1cccc(O)c1[O-],CN(C)Cc1cccc(O)c1O,C[NH+](C)Cc1cccc([O-])c1O	mol11079	CN(C)Cc1cccc(O)c1O
8.71000003814697	QSARToolbox	1	0	Cc1ccccc1C[NH+](C)C	Cc1ccccc1CN(C)C	mol14194	Cc1ccccc1CN(C)C
8.77999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1CO	CN(C)Cc1ccccc1CO	mol12680	CN(C)Cc1ccccc1CO
3.1800000667572	QSARToolbox	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)c[nH+]c12	Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)cnc12,Cc1cc(-c2ccccc2)nn2c(CN(C)C)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
2.99000000953674	QSARToolbox	2	1	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)[nH+]n12,C[NH+](C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)nn12,CN(C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	mol15521	CN(C)Cc1cnc2ccc(-c3ccccc3)nn12
4.59999990463257	QSARToolbox	1	0	CC(=N[NH+](C)C)NC(=O)Nc1cccc2ccccc12,CC(NC(=O)Nc1cccc2ccccc12)=[NH+]N(C)C,CC(=NN(C)C)NC(=[OH+])Nc1cccc2ccccc12	CC(=NN(C)C)NC(=O)Nc1cccc2ccccc12	mol36251	CC(=NN(C)C)NC(=O)Nc1cccc2ccccc12
9.69999980926514	QSARToolbox	1	0	CC(NN(C)C)=[NH+]N(C)C,CC(=N[NH+](C)C)NN(C)C,CC(=NN(C)C)N[NH+](C)C	CC(=NN(C)C)NN(C)C	mol36252	CC(=NN(C)C)NN(C)C
9.73999977111816	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1cccc(Cl)c1	CN(C)S(=O)(=O)[N-]c1cccc(Cl)c1	mol36253	CN(C)S(=O)(=O)Nc1cccc(Cl)c1
6.23000001907349	QSARToolbox	0	-1	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol15622	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
5.8600001335144	QSARToolbox	3	2	CN(C)[C@@H]1[C@H](O)[C@H](N(C)C)[C@H]([OH2+])[C@H]([NH+](C)C)[C@@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+],C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+]	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@@H]1[C@H](O)[C@H]([NH+](C)C)[C@H](O)[C@H](N(C)C)[C@@H]1[OH2+]	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
5.8899998664856	QSARToolbox	3	2	CN(C)[C@@H]1[C@H](O)[C@H](N(C)C)[C@H]([OH2+])[C@H]([NH+](C)C)[C@@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+],C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+]	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@@H]1[C@H](O)[C@H]([NH+](C)C)[C@H](O)[C@H](N(C)C)[C@@H]1[OH2+]	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
7.01999998092651	QSARToolbox	1	0	C[NH+](C)[C@H]1CCC[C@@H]1C#N	CN(C)[C@H]1CCC[C@@H]1C#N	mol12963	CN(C)[C@H]1CCC[C@@H]1C#N
10.7799997329712	QSARToolbox	1	0	""	CN(C)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C	mol36255	CN(C)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
8.27999973297119	QSARToolbox	0	-1	CN(C)/C=[NH+]/c1ccc([O-])cc1,CN(C)/C=N/c1ccc(O)cc1	CN(C)/C=N/c1ccc([O-])cc1	mol12620	CN(C)/C=N/c1ccc(O)cc1
7.88000011444092	QSARToolbox	1	0	CN(C)/C=[NH+]/c1cccc(O)c1	CN(C)/C=N/c1cccc(O)c1,CN(C)/C=[NH+]/c1cccc([O-])c1	mol12616	CN(C)/C=N/c1cccc(O)c1
6.71000003814697	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccccc1Br	CN(C)/C=N/c1ccccc1Br	mol12574	CN(C)/C=N/c1ccccc1Br
6.84999990463257	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccccc1Cl	CN(C)/C=N/c1ccccc1Cl	mol12573	CN(C)/C=N/c1ccccc1Cl
4.80000019073486	QSARToolbox	0	-1	CN(C)c1c(OS(=O)(=O)O)ccc2ccccc12,C[NH+](C)c1c(OS(=O)(=O)[O-])ccc2ccccc12	CN(C)c1c(OS(=O)(=O)[O-])ccc2ccccc12	mol36256	CN(C)c1c(OS(=O)(=O)O)ccc2ccccc12
4.53000020980835	QSARToolbox	1	0	Cc1cccc2cc([NH+](C)C)cc(C)c12	Cc1cccc2cc(N(C)C)cc(C)c12	mol23884	Cc1cccc2cc(N(C)C)cc(C)c12
4.57000017166138	QSARToolbox	1	0	Cc1cc([NH+](C)C)cc2ccccc12	Cc1cc(N(C)C)cc2ccccc12	mol23840	Cc1cc(N(C)C)cc2ccccc12
3.70000004768372	QSARToolbox	-1	-2	C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)O)CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1	mol36257	CN(C)c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1
7.15999984741211	QSARToolbox	1	0	Cc1c(N(C)C)cc(Cc2cnc(N)nc2[NH3+])cc1N(C)C,Cc1c(N(C)C)cc(Cc2cnc(N)[nH+]c2N)cc1N(C)C,Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1[NH+](C)C,Cc1c(N(C)C)cc(Cc2cnc([NH3+])nc2N)cc1N(C)C,Cc1c(N(C)C)cc(Cc2c[nH+]c(N)nc2N)cc1N(C)C	Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C	mol36258	Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C
6.8899998664856	QSARToolbox	1	0	CN(C)c1cc(N(C)C)nc([NH+](C)C)n1,CN(C)c1cc(N(C)C)[nH+]c(N(C)C)n1,CN(C)c1cc([NH+](C)C)nc(N(C)C)n1	CN(C)c1cc(N(C)C)nc(N(C)C)n1	mol36259	CN(C)c1cc(N(C)C)nc(N(C)C)n1
4.92000007629395	QSARToolbox	1	0	C[NH+](C)c1cc2c3c(cccc3c1)CC2	CN(C)c1cc2c3c(cccc3c1)CC2	mol23877	CN(C)c1cc2c3c(cccc3c1)CC2
4.88000011444092	QSARToolbox	1	0	Cc1cc2c(cc1[NH+](C)C)Oc1cc(N)ccc1N2,Cc1cc2c(cc1N(C)C)Oc1cc([NH3+])ccc1N2,Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1[NH2+]2	Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1N2	mol36260	Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1N2
3.09999990463257	QSARToolbox	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.80000019073486	QSARToolbox	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
4.73999977111816	QSARToolbox	1	0	Cc1cccc2c([NH+](C)C)ccc(C)c12	Cc1cccc2c(N(C)C)ccc(C)c12	mol23883	Cc1cccc2c(N(C)C)ccc(C)c12
4.73000001907349	QSARToolbox	1	0	Cc1ccc([NH+](C)C)c2ccccc12	Cc1ccc(N(C)C)c2ccccc12	mol23839	Cc1ccc(N(C)C)c2ccccc12
4.30000019073486	QSARToolbox	1	0	CN(C)c1ccc(C=Cc2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	mol32633	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1
6.25	QSARToolbox	1	0	C[NH+](C)c1ccc(C=Cc2ccncc2)cc1,CN(C)c1ccc(C=Cc2cc[nH+]cc2)cc1	CN(C)c1ccc(C=Cc2ccncc2)cc1	mol32750	CN(C)c1ccc(C=Cc2ccncc2)cc1
3.47000002861023	QSARToolbox	1	0	CN(C)c1ccc(C=Cc2nn[nH+]n2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2[nH+]nnn2-c2ccccc2)cc1,C[NH+](C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2n[nH+]nn2-c2ccccc2)cc1	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1	mol32748	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1
4.09999990463257	QSARToolbox	2	1	C[NH+](C)c1ccc(C[NH3+])cc1	C[NH+](C)c1ccc(CN)cc1,CN(C)c1ccc(C[NH3+])cc1	mol24256	CN(C)c1ccc(CN)cc1
3.30999994277954	QSARToolbox	1	0	Cn1c[nH+]c2c(N=O)c(O)ccc21	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
4.44999980926514	QSARToolbox	0	-1	Cn1cnc2c1NC=NS2(=O)=O	Cn1cnc2c1[N-]C=NS2(=O)=O	mol12765	Cn1cnc2c1NC=NS2(=O)=O
6.36999988555908	QSARToolbox	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.28999996185303	QSARToolbox	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
2.90000009536743	QSARToolbox	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.09999990463257	QSARToolbox	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
9.85000038146973	QSARToolbox	0	-1	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
4.03000020980835	QSARToolbox	0	-1	Cn1nc(Cl)nc1NN=O	Cn1nc(Cl)nc1[N-]N=O	mol13092	Cn1nc(Cl)nc1NN=O
3.22000002861023	QSARToolbox	0	-1	Cn1nc([N+](=O)[O-])nc1NN=O	Cn1nc([N+](=O)[O-])nc1[N-]N=O	mol12631	Cn1nc([N+](=O)[O-])nc1NN=O
2.69000005722046	QSARToolbox	1	0	Cn1ncc2c(N)[nH+]c(Cl)nc21,Cn1[nH+]cc2c(N)nc(Cl)nc21,Cn1ncc2c([NH3+])nc(Cl)nc21,Cn1ncc2c(N)nc(Cl)[nH+]c21	Cn1ncc2c(N)nc(Cl)nc21	mol4922	Cn1ncc2c(N)nc(Cl)nc21
3.96000003814697	QSARToolbox	1	0	Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21,Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21	mol15495	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21
3.85999989509583	QSARToolbox	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
3.66000008583069	QSARToolbox	1	0	Cn1ncc2c(NCc3ccccc3)[nH+]cnc21,Cn1[nH+]cc2c(NCc3ccccc3)ncnc21,Cn1ncc2c(NCc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21	Cn1ncc2c(NCc3ccccc3)ncnc21	mol4933	Cn1ncc2c(NCc3ccccc3)ncnc21
3.79999995231628	QSARToolbox	1	0	Cn1[nH+]cc2c(NCc3ccco3)ncnc21,Cn1ncc2c([NH2+]Cc3ccco3)ncnc21,Cn1ncc2c(NCc3ccco3)[nH+]cnc21,Cn1ncc2c(NCc3ccco3)nc[nH+]c21	Cn1ncc2c(NCc3ccco3)ncnc21	mol4949	Cn1ncc2c(NCc3ccco3)ncnc21
3.52999997138977	QSARToolbox	1	0	Cn1[nH+]cc2c(Nc3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]c3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)[nH+]cnc21	Cn1ncc2c(Nc3ccccc3)ncnc21	mol4931	Cn1ncc2c(Nc3ccccc3)ncnc21
2.5	QSARToolbox	1	0	Cn1ncc2cnc[nH+]c21,Cn1[nH+]cc2cncnc21,Cn1ncc2c[nH+]cnc21	Cn1ncc2cncnc21	mol4954	Cn1ncc2cncnc21
4.44999980926514	QSARToolbox	1	0	Cn1[nH+]c[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/O,Cn1ncnc1/N=[NH+]/O,Cn1nc[nH+]c1/N=N/O	Cn1nc[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/[O-],Cn1ncnc1/N=N/O	mol13676	Cn1ncnc1/N=N/O
3.44000005722046	QSARToolbox	0	-1	Cn1nnc(CC(=O)[O-])[nH+]1,Cn1nc(CC(=O)[O-])n[nH+]1,Cn1n[nH+]c(CC(=O)[O-])n1,Cn1nnc(CC(=O)O)n1	Cn1nnc(CC(=O)[O-])n1	mol12953	Cn1nnc(CC(=O)O)n1
1.70000004768372	QSARToolbox	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
5.8899998664856	QSARToolbox	0	-1	Cn1[nH+]nnc1NC(=O)c1ccccc1[O-],Cn1nn[nH+]c1NC(=O)c1ccccc1[O-],Cn1n[nH+]nc1NC(=O)c1ccccc1[O-],Cn1nnnc1NC(=O)c1ccccc1O	Cn1nnnc1[N-]C(=O)c1ccccc1O,Cn1nnnc1NC(=O)c1ccccc1[O-]	mol36262	Cn1nnnc1NC(=O)c1ccccc1O
2.72000002861023	QSARToolbox	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
6.03999996185303	QSARToolbox	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
0.769999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
11.6999998092651	QSARToolbox	0	-1	O=C(c1ccccc1)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	O=C(c1ccccc1)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol36264	O=C(c1ccccc1)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
1.54999995231628	QSARToolbox	0	-1	FC(F)(F)CNC(=S)S	FC(F)(F)CNC(=S)[S-],FC(F)(F)C[N-]C(=S)S	mol36265	FC(F)(F)CNC(=S)S
12.0	QSARToolbox	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F	O=C([N-]c1ccc([N+](=O)[O-])cc1)OCC(F)(F)F	mol36266	O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F
5.40000009536743	QSARToolbox	1	0	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2[NH2+]S(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F,O=S(=O)(Nc1ccccc1CN1CCOCCOCC[NH+](Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F	mol36268	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F
7.51000022888184	QSARToolbox	0	-1	FC(F)(F)c1cc(C(F)(F)F)[nH]n1	FC(F)(F)c1cc(C(F)(F)F)[n-]n1	mol13872	FC(F)(F)c1cc(C(F)(F)F)[nH]n1
10.039999961853	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2	mol36270	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2
10.0500001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2	mol36271	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
7.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1	mol36272	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1
7.46000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1	mol36273	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1
5.30000019073486	QSARToolbox	-1	-2	N#C[C-](C#N)c1ccc(C(C#N)C#N)cc1C(F)(F)F,N#C[C-](C#N)c1ccc(C(C#N)C#N)c(C(F)(F)F)c1	N#C[C-](C#N)c1ccc([C-](C#N)C#N)c(C(F)(F)F)c1	mol36274	N#CC(C#N)c1ccc(C(C#N)C#N)c(C(F)(F)F)c1
6.75	QSARToolbox	1	0	FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15332	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
12.3000001907349	QSARToolbox	0	-1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2[N-]1	mol36275	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1
3.05999994277954	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	mol36275	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1
10.5100002288818	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1	mol36276	O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1
7.40999984741211	QSARToolbox	1	0	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,FC(F)(F)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol36277	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.07000017166138	QSARToolbox	1	0	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,FC(F)(F)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol36278	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
10.7799997329712	QSARToolbox	0	-1	FC(F)(F)c1cccc(NC=S)c1	FC(F)(F)c1cccc([N-]C=S)c1	mol13907	FC(F)(F)c1cccc(NC=S)c1
5.05000019073486	QSARToolbox	0	-1	FC(F)(F)c1cccc(SC(=S)Nc2ccccc2)c1	FC(F)(F)c1cccc(SC(=S)[N-]c2ccccc2)c1	mol36279	FC(F)(F)c1cccc(SC(=S)Nc2ccccc2)c1
12.2600002288818	QSARToolbox	0	-1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2[N-]1	mol36280	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1
3.22000002861023	QSARToolbox	1	0	[OH+]=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1,O=C1C[NH+]=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	mol36280	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1
11.9499998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2[N-]1	mol36281	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
1.73000001907349	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	mol36281	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
12.2399997711182	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2[N-]1	mol36282	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1
2.39000010490417	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1,O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2ccccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1	mol36282	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1
5.0	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1C(F)(F)F	N#CC(C#N)=N[N-]c1ccccc1C(F)(F)F	mol15233	N#CC(C#N)=NNc1ccccc1C(F)(F)F
0.25	QSARToolbox	1	0	FC(F)C(F)(F)C(F)(F)C(F)(F)C[NH2+]c1ccccc1	FC(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccccc1	mol36283	FC(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccccc1
3.08999991416931	QSARToolbox	1	0	FC(F)C(F)(F)C[NH2+]CC(F)(F)C(F)F	FC(F)C(F)(F)CNCC(F)(F)C(F)F	mol36284	FC(F)C(F)(F)CNCC(F)(F)C(F)F
0.779999971389771	QSARToolbox	1	0	FC(F)C(F)(F)C[NH2+]c1ccccc1	FC(F)C(F)(F)CNc1ccccc1	mol36285	FC(F)C(F)(F)CNc1ccccc1
9.22000026702881	QSARToolbox	1	0	O=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCCNCCC[NH2+]CCNC(=O)C1(F)F	O=C1NCCNCCCNCCNC(=O)C1(F)F	mol36286	O=C1NCCNCCCNCCNC(=O)C1(F)F
5.17999982833862	QSARToolbox	2	1	O=C1NCCNCCC[NH2+]CCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CCCNCCNC(=[OH+])C1(F)F,[OH+]=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1(F)F	O=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCCNCCC[NH2+]CCNC(=O)C1(F)F	mol36286	O=C1NCCNCCCNCCNC(=O)C1(F)F
1.89999997615814	QSARToolbox	3	2	[OH+]=C1NCCNCC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F	O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=O)C1(F)F,[OH+]=C1NCCNCC(F)(F)CNCCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CC(F)(F)CNCCNC(=[OH+])C1(F)F,O=C1NCCNCC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F	mol36287	O=C1NCCNCC(F)(F)CNCCNC(=O)C1(F)F
6.69999980926514	QSARToolbox	1	0	FC1(F)CNCCNCC(F)(F)C[NH2+]CCNC1	FC1(F)CNCCNCC(F)(F)CNCCNC1	mol36288	FC1(F)CNCCNCC(F)(F)CNCCNC1
10.7799997329712	QSARToolbox	1	0	FC1(F)CNCCNCCCNCC[NH2+]C1,FC1(F)CNCCNCCC[NH2+]CCNC1	FC1(F)CNCCNCCCNCCNC1	mol36289	FC1(F)CNCCNCCCNCCNC1
7.51999998092651	QSARToolbox	2	1	FC1(F)C[NH2+]CCNCCCNCC[NH2+]C1,FC1(F)CNCC[NH2+]CCC[NH2+]CCNC1,FC1(F)CNCCNCCC[NH2+]CC[NH2+]C1,FC1(F)CNCC[NH2+]CCCNCC[NH2+]C1	FC1(F)CNCCNCCCNCC[NH2+]C1,FC1(F)CNCCNCCC[NH2+]CCNC1	mol36289	FC1(F)CNCCNCCCNCCNC1
9.36999988555908	QSARToolbox	1	0	O=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=O)C1F	O=C1NCCNCCCNCCNC(=O)C1F	mol36290	O=C1NCCNCCCNCCNC(=O)C1F
5.65000009536743	QSARToolbox	2	1	O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1F,[OH+]=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCC[NH2+]CCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=[OH+])C1F	O=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=O)C1F	mol36290	O=C1NCCNCCCNCCNC(=O)C1F
10.960000038147	QSARToolbox	1	0	FC1CNCCNCCCNCC[NH2+]C1,FC1CNCCNCCC[NH2+]CCNC1	FC1CNCCNCCCNCCNC1	mol36291	FC1CNCCNCCCNCCNC1
9.40999984741211	QSARToolbox	1	0	FC1CNCCNCCCNCC[NH2+]C1,FC1CNCCNCCC[NH2+]CCNC1	FC1CNCCNCCCNCCNC1	mol36291	FC1CNCCNCCCNCCNC1
11.25	QSARToolbox	0	-1	Fc1ccc(NC=S)cc1	Fc1ccc([N-]C=S)cc1	mol13021	Fc1ccc(NC=S)cc1
4.39040994644165	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc(F)cc1	O=[N+]([O-])[N-]c1ccc(F)cc1	mol23759	O=[N+]([O-])Nc1ccc(F)cc1
5.80499982833862	QSARToolbox	0	-1	Fc1ccc(Nc2nnn[nH]2)cc1	Fc1ccc(Nc2nnn[n-]2)cc1,Fc1ccc([N-]c2nnn[nH]2)cc1	mol36294	Fc1ccc(Nc2nnn[nH]2)cc1
12.0699996948242	QSARToolbox	0	-1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2[N-]1	mol36295	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
3.21000003814697	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	mol36295	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
12.3100004196167	QSARToolbox	0	-1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2[N-]1	mol36296	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1
4.01000022888184	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(F)cc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccc(F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1	mol36296	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1
4.40000009536743	QSARToolbox	0	-1	O=C1C[C@]2(CCOc3ccc(F)cc32)S(=O)(=O)C1	O=C1[CH-][C@]2(CCOc3ccc(F)cc32)S(=O)(=O)C1,O=C1[CH-]S(=O)(=O)[C@@]2(CCOc3ccc(F)cc32)C1	mol36297	O=C1CC2(CCOc3ccc(F)cc32)S(=O)(=O)C1
4.09999990463257	QSARToolbox	0	-1	O=C1CS(=O)(=O)C[C@@]12CCOc1ccc(F)cc12	O=C1[CH-]S(=O)(=O)C[C@@]12CCOc1ccc(F)cc12	mol36298	O=C1CS(=O)(=O)CC12CCOc1ccc(F)cc12
8.30000019073486	QSARToolbox	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol15287	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
3.11999988555908	QSARToolbox	0	-1	N#Cc1ccc(SCC(=O)O)cc1	N#Cc1ccc(SCC(=O)[O-])cc1	mol11112	N#Cc1ccc(SCC(=O)O)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSc1ccc(C(=O)O)cc1	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
5.0	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.08999991416931	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.38000011444092	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)CSc1cccc(C(F)(F)F)c1	O=C([O-])CSc1cccc(C(F)(F)F)c1	mol11113	O=C(O)CSc1cccc(C(F)(F)F)c1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	O=C([O-])CSc1cccc(C(=O)[O-])c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
5.19999980926514	QSARToolbox	0	-1	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C([O-])CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	O=C([O-])CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C(O)CSc1nc2cc3c(cc2[n-]1)CCCC3	mol14823	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3
1.89999997615814	QSARToolbox	1	0	O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.40000009536743	QSARToolbox	-1	-2	O=C(O)C[C@@H]1CCC[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1CCC[C@@H]1C(=O)O	O=C([O-])C[C@@H]1CCC[C@@H]1C(=O)[O-]	mol36299	O=C(O)C[C@@H]1CCC[C@@H]1C(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol36300	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCC[C@H]1C(=O)O	O=C(O)C[C@@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@@H]1CCC[C@H]1C(=O)O	mol36301	O=C(O)C[C@@H]1CCC[C@H]1C(=O)O
3.9300000667572	QSARToolbox	0	-1	O=C(O)C[C@@H]1NC(=O)CNC1=O	O=C([O-])C[C@@H]1NC(=O)CNC1=O,O=C(O)C[C@@H]1[N-]C(=O)CNC1=O,O=C(O)C[C@@H]1NC(=O)C[N-]C1=O	mol36302	O=C(O)C[C@@H]1NC(=O)CNC1=O
3.10999989509583	QSARToolbox	0	-1	O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	O=C(O)C[C@@H]1[N-]C(=O)[C@H](CC(=O)O)NC1=O,O=C([O-])C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	mol36303	O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
8.65999984741211	QSARToolbox	-2	-3	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1cccc[nH+]1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])[NH+](CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1	mol36304	O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1
9.96000003814697	QSARToolbox	-2	-3	O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-],O=C([O-])C[C@H](NCC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H]([NH2+]CCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)O,O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)O,O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O	O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)O,O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)[O-]	mol36305	O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@@H]1CC(=O)O	mol36306	O=C(O)C[C@H]1CCC[C@@H]1CC(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)C[Se@](=O)O	O=C(O)C[Se@](=O)[O-],O=C([O-])C[Se@](=O)O	mol36307	O=C(O)C[Se](=O)O
3.70000004768372	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Br)cc1	O=C([O-])C[Se]c1ccc(Br)cc1	mol10748	O=C(O)C[Se]c1ccc(Br)cc1
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(C(=O)O)cc1	O=C([O-])C[Se]c1ccc(C(=O)O)cc1,O=C(O)C[Se]c1ccc(C(=O)[O-])cc1	mol36308	O=C(O)C[Se]c1ccc(C(=O)O)cc1
3.64000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1cccc(Cl)c1	O=C([O-])C[Se]c1cccc(Cl)c1	mol10743	O=C(O)C[Se]c1cccc(Cl)c1
3.54999995231628	QSARToolbox	0	-1	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1	O=C([O-])C[Se]c1cccc([N+](=O)[O-])c1	mol10762	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Br	O=C([O-])C[Se]c1ccccc1Br	mol10747	O=C(O)C[Se]c1ccccc1Br
5.3600001335144	QSARToolbox	0	-1	O=C(O)Cc1ccc(SC(F)(F)F)cc1	O=C([O-])Cc1ccc(SC(F)(F)F)cc1,O=C(O)[CH-]c1ccc(SC(F)(F)F)cc1	mol36309	O=C(O)Cc1ccc(SC(F)(F)F)cc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)Cc1ccc(C(=O)O)cc1	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
4.8600001335144	QSARToolbox	0	-1	O=C(O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1	O=C([O-])Cc1ccc(S(=O)(=O)C(F)(F)F)cc1,O=C(O)[CH-]c1ccc(S(=O)(=O)C(F)(F)F)cc1	mol36310	O=C(O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccoc1	O=C([O-])Cc1ccoc1	mol13575	O=C(O)Cc1ccoc1
2.92000007629395	QSARToolbox	0	-1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	O=C([O-])Cn1cc[n+](CC(=O)[O-])c1,O=C([O-])[CH-][n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)[O-])c1	mol36311	O=C([O-])C[n+]1ccn(CC(=O)O)c1
3.08999991416931	QSARToolbox	0	-1	O=C([O-])Cn1nnc(CCCn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1n[nH+]c(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(CCCn2nnc(-c3ccccc3)n2)n[nH+]1,O=C(O)Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)[nH+]2)n1,O=C([O-])Cn1nnc(CCCn2n[nH+]c(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)n2)[nH+]1	O=C(O)[CH-]n1nnc(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1	mol36312	O=C(O)Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1
3.00999999046326	QSARToolbox	0	-1	O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)[nH+]2)n1,O=C(O)Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(CCn2nnc(-c3ccccc3)n2)n[nH+]1,O=C([O-])Cn1n[nH+]c(CCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)n2)[nH+]1,O=C([O-])Cn1nnc(CCn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1nnc(CCn2n[nH+]c(-c3ccccc3)n2)n1	O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1,O=C(O)[CH-]n1nnc(CCn2nnc(-c3ccccc3)n2)n1	mol36313	O=C(O)Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1
2.91000008583069	QSARToolbox	0	-1	O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1n[nH+]c(Cn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(Cn2nnc(-c3ccccc3)n2)n[nH+]1,O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)n2)[nH+]1,O=C([O-])Cn1nnc(Cn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1nnc(Cn2n[nH+]c(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)[nH+]2)n1	O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C(O)[CH-]n1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C(O)Cn1nnc([CH-]n2nnc(-c3ccccc3)n2)n1	mol36314	O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1
3.30999994277954	QSARToolbox	0	-1	O=C([O-])Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1	O=C([O-])Cn1nnc(-c2ccc(Cl)cc2)n1,O=C(O)[CH-]n1nnc(-c2ccc(Cl)cc2)n1	mol26009	O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1
3.30999994277954	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nc(-c2ccccc2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)n1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1
2.95000004768372	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]nc1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCCn1n[nH+]c(-c2ccccc2)n1,O=C(O)Cn1nnnc1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCCn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1nnnc1CCCn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1[nH+]nnc1CCCn1nnc(-c2ccccc2)n1	O=C([O-])Cn1nnnc1CCCn1nnc(-c2ccccc2)n1,O=C(O)[CH-]n1nnnc1CCCn1nnc(-c2ccccc2)n1	mol36315	O=C(O)Cn1nnnc1CCCn1nnc(-c2ccccc2)n1
3.00999999046326	QSARToolbox	0	-1	O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1n[nH+]nc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nnnc1CCn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1nnnc1CCn1n[nH+]c(-c2ccccc2)n1	O=C(O)[CH-]n1nnnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCn1nnc(-c2ccccc2)n1	mol36316	O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1
2.96000003814697	QSARToolbox	0	-1	O=C([O-])Cn1nnnc1Cn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nnnc1Cn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1n[nH+]nc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nnc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1Cn1n[nH+]c(-c2ccccc2)n1,O=C(O)Cn1nnnc1Cn1nnc(-c2ccccc2)n1	O=C(O)Cn1nnnc1[CH-]n1nnc(-c2ccccc2)n1,O=C(O)[CH-]n1nnnc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1Cn1nnc(-c2ccccc2)n1	mol36317	O=C(O)Cn1nnnc1Cn1nnc(-c2ccccc2)n1
6.32999992370606	QSARToolbox	0	-1	O=C(O)[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O	O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C-](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	mol36318	O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
2.13000011444092	QSARToolbox	0	-1	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@H](C(=O)[O-])O1	mol9546	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1
3.16000008583069	QSARToolbox	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
12.1099996566772	QSARToolbox	-1	-2	O=C([O-])[C@H]1[NH2+]CCC[C@H]1C(=O)[O-],O=C([O-])[C@H]1NCCC[C@H]1C(=O)O,O=C(O)[C@H]1NCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1NCCC[C@H]1C(=O)[O-]	mol36319	O=C(O)[C@H]1NCCC[C@H]1C(=O)O
10.2700004577637	QSARToolbox	-1	-2	O=C(O)[C@@H]1CCN[C@H](C(=O)[O-])C1,O=C([O-])[C@@H]1CC[NH2+][C@H](C(=O)[O-])C1,O=C([O-])[C@@H]1CCN[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCN[C@H](C(=O)[O-])C1	mol36320	O=C(O)[C@@H]1CCN[C@H](C(=O)O)C1
10.0500001907349	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)NC1,O=C(O)[C@@H]1CC[C@@H](C(=O)[O-])NC1,O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])NC1	mol36321	O=C(O)[C@@H]1CC[C@@H](C(=O)O)NC1
2.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	mol12515	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	O=C(O)[C-]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C@@H]1CC[C@](C(=O)[O-])(c2ccccc2)c2ccccc21,O=C([O-])[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	mol36322	O=C(O)[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21
9.22999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](F)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](F)CN1	O=C([O-])[C@@H]1C[C@@H](F)CN1	mol36323	O=C(O)[C@@H]1C[C@@H](F)CN1
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1Br	O=C([O-])[C@@H]1C[C@@H]1Br	mol16009	O=C(O)[C@@H]1C[C@@H]1Br
4.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1Cl	O=C([O-])[C@@H]1C[C@@H]1Cl	mol16007	O=C(O)[C@@H]1C[C@@H]1Cl
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@@H]1c1ccccc1	mol12719	O=C(O)[C@@H]1C[C@@H]1c1ccccc1
5.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2	O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1C2	mol36324	O=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
5.13000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
4.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1Cl	O=C([O-])[C@@H]1C[C@H]1Cl	mol36325	O=C(O)[C@@H]1C[C@H]1Cl
5.07999992370606	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1C2	mol36326	O=C(O)[C@@H]1C[C@H]2CC[C@@H]1C2
4.73000001907349	QSARToolbox	1	0	O=C(O)[C@@H]1Cc2[nH]c[nH+]c2CN1,O=C(O)[C@@H]1Cc2[nH]cnc2C[NH2+]1,OC(=[OH+])[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2C[NH2+]1	O=C(O)[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	mol36327	O=C(O)[C@@H]1Cc2[nH]cnc2CN1
8.80000019073486	QSARToolbox	0	-1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)CN1,O=C(O)[C@@H]1Cc2c([n-]c3ccccc23)CN1	mol36328	O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
4.0	QSARToolbox	0	-1	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	mol36329	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O
3.25	QSARToolbox	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
4.65999984741211	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@@H]2C=C[C@H]1CC2	mol36330	O=C(O)[C@@H]1[C@@H]2C=C[C@H]1CC2
4.07000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
3.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
5.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.05999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	mol36331	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
5.73999977111816	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol36331	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
3.04999995231628	QSARToolbox	1	0	O=C(O)[C@@]12CC[NH2+]C[C@@H]1O2,OC(=[OH+])[C@@]12CCNC[C@@H]1O2	O=C(O)[C@@]12CCNC[C@@H]1O2,O=C([O-])[C@@]12CC[NH2+]C[C@@H]1O2	mol36332	O=C(O)[C@@]12CCNC[C@@H]1O2
2.63000011444092	QSARToolbox	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2,OC(=[OH+])[C@@]12CNCC[C@@H]1O2	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol36333	O=C(O)[C@@]12CNCC[C@@H]1O2
8.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1	O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C(O)[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1	mol36334	O=C(O)[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1
1.0900000333786	QSARToolbox	0	-1	O=C(O)[C@H](Cl)Br	O=C(O)[C-](Cl)Br,O=C([O-])[C@H](Cl)Br	mol36335	O=C(O)[C@H](Cl)Br
6.3600001335144	QSARToolbox	0	-1	O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
4.78999996185303	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
2.25999999046326	QSARToolbox	0	-1	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@H](C(=O)O)[C@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)O1	mol9545	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
3.95000004768372	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	mol36336	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O
5.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol36336	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O
3.89000010490417	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
3.99000000953674	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	mol11256	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O
6.15999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
4.30000019073486	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
3.86999988555908	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCCC[C@H]1C(=O)[O-]	mol10915	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O
3.85999989509583	QSARToolbox	0	-1	N#C[C@H]1CCCC[C@@H]1C(=O)O	N#C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol14214	N#C[C@H]1CCCC[C@@H]1C(=O)O
6.76999998092651	QSARToolbox	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
10.539999961853	QSARToolbox	-1	-2	O=C(O)[C@H]1CCCN[C@@H]1C(=O)[O-],O=C([O-])[C@H]1CCC[NH2+][C@@H]1C(=O)[O-],O=C([O-])[C@H]1CCCN[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCN[C@@H]1C(=O)[O-]	mol36337	O=C(O)[C@H]1CCCN[C@@H]1C(=O)O
4.30999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CCC[C@H](C(=O)O)C1	mol36338	O=C(O)[C@H]1CCC[C@H](C(=O)O)C1
3.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@@H]1C(=O)O	mol36339	O=C(O)[C@H]1CCC[C@@H]1C(=O)O
4.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
2.86999988555908	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[C@H](C(=O)O)[NH2+]1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1,O=C(O)[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	mol12643	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.57000017166138	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.42999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
10.4499998092651	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[NH2+][C@H](C(=O)[O-])C1,O=C([O-])[C@H]1CCN[C@H](C(=O)O)C1,O=C(O)[C@H]1CCN[C@H](C(=O)[O-])C1	O=C([O-])[C@H]1CCN[C@H](C(=O)[O-])C1	mol36340	O=C(O)[C@H]1CCN[C@H](C(=O)O)C1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CC[C@H](C(=O)O)C1	mol36341	O=C(O)[C@H]1CC[C@H](C(=O)O)C1
4.32000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CC[C@H](C(=O)O)C1	mol36341	O=C(O)[C@H]1CC[C@H](C(=O)O)C1
3.9300000667572	QSARToolbox	0	-1	O=C(O)[C@@H]1C=C[C@@H](C(=O)O)CC1	O=C([O-])[C@@H]1C=C[C@@H](C(=O)O)CC1	mol36342	O=C(O)[C@@H]1C=C[C@@H](C(=O)O)CC1
4.34999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@H]1CC[C@H](C(=O)[O-])[Se]1	mol36343	O=C(O)[C@H]1CC[C@H](C(=O)O)[Se]1
3.46000003814697	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@H]1CC[C@H](C(=O)[O-])[Se]1	mol36343	O=C(O)[C@H]1CC[C@H](C(=O)O)[Se]1
5.63000011444092	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC[C@@H]1C(=O)[O-]	mol36344	O=C(O)[C@H]1CC[C@@H]1C(=O)O
4.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
5.51000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
4.26000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1C=C[C@H](C(=O)O)CC1	O=C([O-])[C@@H]1C=C[C@H](C(=O)O)CC1	mol36345	O=C(O)[C@@H]1C=C[C@H](C(=O)O)CC1
10.3900003433228	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@@H](C(=O)O)NC1,O=C(O)[C@H]1CC[C@@H](C(=O)[O-])NC1,O=C([O-])[C@H]1CC[C@@H](C(=O)[O-])[NH2+]C1	O=C([O-])[C@H]1CC[C@@H](C(=O)[O-])NC1	mol36346	O=C(O)[C@H]1CC[C@@H](C(=O)O)NC1
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
3.54999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.19999980926514	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)[O-]	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
4.07000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	O=C([O-])[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C-]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C@H]1CC[C@](C(=O)[O-])(c2ccccc2)c2ccccc21	mol36347	O=C(O)[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21
3.16000008583069	QSARToolbox	1	0	OC(=[OH+])[C@H]1C[NH2+]CC[C@@H]1[S-],OC(=[OH+])[C@H]1CNCC[C@@H]1S,O=C(O)[C@H]1C[NH2+]CC[C@@H]1S	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1S,O=C(O)[C@H]1C[NH2+]CC[C@@H]1[S-],O=C(O)[C@H]1CNCC[C@@H]1S,OC(=[OH+])[C@H]1CNCC[C@@H]1[S-]	mol36348	O=C(O)[C@H]1CNCC[C@@H]1S
3.3199999332428	QSARToolbox	1	0	OC(=[OH+])[C@H]1CNCC[C@H]1S,OC(=[OH+])[C@H]1C[NH2+]CC[C@H]1[S-],O=C(O)[C@H]1C[NH2+]CC[C@H]1S	O=C(O)[C@H]1C[NH2+]CC[C@H]1[S-],O=C(O)[C@H]1CNCC[C@H]1S,OC(=[OH+])[C@H]1CNCC[C@H]1[S-],O=C([O-])[C@H]1C[NH2+]CC[C@H]1S	mol36349	O=C(O)[C@H]1CNCC[C@H]1S
4.53000020980835	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc(Cl)cc1	mol13725	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol15751	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1	O=C([O-])[C@H]1C[C@@H]1c1cccc(Cl)c1	mol13726	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1
4.40999984741211	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	mol15752	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol36350	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
4.5	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol36350	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
2.50999999046326	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O,O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)[O-]	mol36351	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O
3.32999992370605	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.46999979019165	QSARToolbox	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@H]1Cc2ccccc2C[C@H]1C(=O)O	mol36352	O=C(O)[C@H]1Cc2ccccc2C[C@H]1C(=O)O
4.94000005722046	QSARToolbox	-2	-3	O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-]	O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-]	mol36353	O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O
3.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
4.51999998092651	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
4.65999984741211	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.76999998092651	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.55000019073486	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.25	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol36354	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
7.03999996185303	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol36354	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
4.5	QSARToolbox	0	-1	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@H]1[C@@H]2C=C[C@H]1CC2	mol13143	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2
2.08999991416931	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
4.55999994277954	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol36355	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.46000003814697	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
3.0699999332428	QSARToolbox	0	-1	N#C/C(=C\C(=O)O)c1ccccc1	N#C/C(=C\C(=O)[O-])c1ccccc1	mol22384	N#C/C(=C\C(=O)O)c1ccccc1
1.77999997138977	QSARToolbox	0	-1	O=C(O)/C=C(\Cl)C(=O)O	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
3.40000009536743	QSARToolbox	0	-1	O=C(O)/C=C(\I)c1ccccc1	O=C([O-])/C=C(\I)c1ccccc1	mol12528	O=C(O)/C=C(\I)c1ccccc1
1.85000002384186	QSARToolbox	0	-1	O=C(O)/C=C(\O)C(F)(F)F	O=C([O-])/C=C(\O)C(F)(F)F,O=C(O)/C=C(\[O-])C(F)(F)F	mol36356	O=C(O)/C=C(\O)C(F)(F)F
1.88999998569489	QSARToolbox	0	-1	O=C(O)/C=C(\SC1CCCCC1)C(=O)O	O=C([O-])/C=C(\SC1CCCCC1)C(=O)O,O=C(O)/C=C(\SC1CCCCC1)C(=O)[O-]	mol36357	O=C(O)/C=C(\SC1CCCCC1)C(=O)O
1.89999997615814	QSARToolbox	0	-1	O=C(O)/C=C(/SC1CCCCC1)C(=O)O	O=C([O-])/C=C(/SC1CCCCC1)C(=O)O,O=C(O)/C=C(/SC1CCCCC1)C(=O)[O-]	mol36358	O=C(O)/C=C(/SC1CCCCC1)C(=O)O
3.52999997138977	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C(O)/C=C\C(=O)[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	mol36359	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C(O)/C=C\C(=O)[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	mol36359	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccccc1	O=C(O)/C=C\C(=O)[N-]c1ccccc1,O=C([O-])/C=C\C(=O)Nc1ccccc1	mol36360	O=C(O)/C=C\C(=O)Nc1ccccc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccccc1	O=C(O)/C=C\C(=O)[N-]c1ccccc1,O=C([O-])/C=C\C(=O)Nc1ccccc1	mol36360	O=C(O)/C=C\C(=O)Nc1ccccc1
4.94999980926514	QSARToolbox	0	-1	O=C(O)/C=C\SC1CCCCC1	O=C([O-])/C=C\SC1CCCCC1	mol12525	O=C(O)/C=C\SC1CCCCC1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C\c1ccc(O)cc1	O=C(O)/C=C\c1ccc([O-])cc1,O=C([O-])/C=C\c1ccc(O)cc1	mol12557	O=C(O)/C=C\c1ccc(O)cc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)/C=C\c1ccc2c(c1)OCO2	O=C([O-])/C=C\c1ccc2c(c1)OCO2	mol36361	O=C(O)/C=C\c1ccc2c(c1)OCO2
3.88000011444092	QSARToolbox	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
10.6599998474121	QSARToolbox	-1	-2	O=C([O-])/C=C\c1ccccc1O,O=C(O)/C=C\c1ccccc1[O-]	O=C([O-])/C=C\c1ccccc1[O-]	mol10842	O=C(O)/C=C\c1ccccc1O
3.19000005722046	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(Br)cc1	O=C([O-])/C=C/C(=O)c1ccc(Br)cc1	mol36362	O=C(O)/C=C/C(=O)c1ccc(Br)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(Cl)cc1	O=C([O-])/C=C/C(=O)c1ccc(Cl)cc1	mol36363	O=C(O)/C=C/C(=O)c1ccc(Cl)cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(F)cc1	O=C([O-])/C=C/C(=O)c1ccc(F)cc1	mol36364	O=C(O)/C=C/C(=O)c1ccc(F)cc1
3.55999994277954	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(O)cc1	O=C([O-])/C=C/C(=O)c1ccc(O)cc1,O=C(O)/C=C/C(=O)c1ccc([O-])cc1	mol36365	O=C(O)/C=C/C(=O)c1ccc(O)cc1
3.23000001907349	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])/C=C/C(F)(F)C(F)(F)C(F)(F)F	mol31727	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F
3.34999990463257	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.48000001907349	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.15000009536743	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
4.1399998664856	QSARToolbox	0	-1	O=C(O)/C=C/CCl	O=C([O-])/C=C/CCl	mol9166	O=C(O)/C=C/CCl
4.69999980926514	QSARToolbox	0	-1	O=C(O)/C=C/SC1CCCCC1	O=C([O-])/C=C/SC1CCCCC1	mol12526	O=C(O)/C=C/SC1CCCCC1
4.40000009536743	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc(O)c1	O=C([O-])/C=C/c1cccc(O)c1,O=C(O)/C=C/c1cccc([O-])c1	mol1275	O=C(O)/C=C/c1cccc(O)c1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
4.25	QSARToolbox	0	-1	O=C(O)/C=C/c1cccs1	O=C([O-])/C=C/c1cccs1	mol12924	O=C(O)/C=C/c1cccs1
4.30999994277954	QSARToolbox	0	-1	O=C(O)/C=C/c1ccoc1	O=C([O-])/C=C/c1ccoc1	mol12933	O=C(O)/C=C/c1ccoc1
11.8000001907349	QSARToolbox	-3	-4	O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)[O-])[nH]c3c(Cl)cccc23)c2ccccc21,O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)O)[n-]c3c(Cl)cccc23)c2ccccc21	O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21	mol36366	O=C1OC(c2c(C(=O)O)[nH]c3c(Cl)cccc23)(c2c(C(=O)O)[nH]c3c(Cl)cccc23)c2ccccc21
10.1999998092651	QSARToolbox	-2	-3	O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)O)[n-]c3c(Cl)cccc23)c2ccccc21,O=C1O[C@@](c2c[nH]c3ccccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21,O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)[O-])[nH]c3c(Cl)cccc23)c2ccccc21	O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21	mol36367	O=C1OC(c2c[nH]c3ccccc23)(c2c(C(=O)O)[nH]c3c(Cl)cccc23)c2ccccc21
1.0	QSARToolbox	0	-1	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12	O=C([O-])c1c(OP(=O)(O)O)ccc2ccccc12,O=C(O)c1c(OP(=O)([O-])O)ccc2ccccc12	mol11557	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12
2.39000010490417	QSARToolbox	0	-1	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol14759	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23263	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23260	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	mol23259	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2
4.05999994277954	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	mol23269	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2
4.38000011444092	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOC2	mol23255	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2
5.30999994277954	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOC2	mol23222	O=C(O)c1c2cccc1COCCOCCOCCOC2
5.80000019073486	QSARToolbox	0	-1	O=C([O-])c1c2cccc1COCCOCc1cccc([nH+]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2	O=C(O)c1c2cccc1COCCOCc1cccc(n1)[CH-]OCCOC2,O=C([O-])c1c2cccc1COCCOCc1cccc(n1)COCCOC2	mol36368	O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2
3.59999990463257	QSARToolbox	0	-1	O=C([O-])c1c2cccc1COCCOCc1cccc([nH+]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2	O=C(O)c1c2cccc1COCCOCc1cccc(n1)[CH-]OCCOC2,O=C([O-])c1c2cccc1COCCOCc1cccc(n1)COCCOC2	mol36368	O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2
2.49000000953674	QSARToolbox	0	-1	O=C(O)c1cc(Br)c(Br)o1	O=C([O-])c1cc(Br)c(Br)o1	mol36369	O=C(O)c1cc(Br)c(Br)o1
4.51000022888184	QSARToolbox	0	-1	O=Cc1cc(C(=O)O)c2cccccc1-2	O=Cc1cc(C(=O)[O-])c2cccccc1-2	mol36370	O=Cc1cc(C(=O)O)c2cccccc1-2
7.90999984741211	QSARToolbox	-1	-2	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(Cl)co1	O=C([O-])c1cc(Cl)co1	mol13577	O=C(O)c1cc(Cl)co1
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cs1	O=C([O-])c1cc(Cl)cs1	mol36371	O=C(O)c1cc(Cl)cs1
6.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-]	O=C([O-])c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-],O=C(O)c1cc([N-]C(=O)C(F)(F)F)ccc1[N+](=O)[O-]	mol36372	O=C(O)c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-]
6.96000003814697	QSARToolbox	-1	-2	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
8.85000038146973	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	mol14758	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
10.3999996185303	QSARToolbox	-1	-2	O=C(O)c1cc([N+](=O)[O-])ccc1[N-]C(=O)C(F)(F)F,O=C([O-])c1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F	O=C([O-])c1cc([N+](=O)[O-])ccc1[N-]C(=O)C(F)(F)F	mol36373	O=C(O)c1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F
10.6499996185303	QSARToolbox	-1	-2	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	mol30883	O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
1.91999995708466	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1	O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1	mol36374	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1
2.14000010490417	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1	mol36375	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S	O=C([O-])c1cc([N+](=O)[O-])ccc1S,O=C(O)c1cc([N+](=O)[O-])ccc1[S-]	mol36376	O=C(O)c1cc([N+](=O)[O-])ccc1S
3.75999999046326	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O	mol36377	O=C(O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O
3.32999992370605	QSARToolbox	1	0	O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.59000015258789	QSARToolbox	0	-1	O=C(O)c1cc2ccc1CCc1ccc(cc1)CC2	O=C([O-])c1cc2ccc1CCc1ccc(cc1)CC2	mol36379	O=C(O)c1cc2ccc1CCc1ccc(cc1)CC2
7.28000020980835	QSARToolbox	0	-1	O=C(O)c1cc2ccc1CCc1ccc(c(Br)c1)CC2	O=C([O-])c1cc2ccc1CCc1ccc(c(Br)c1)CC2	mol36380	O=C(O)c1cc2ccc1CCc1ccc(c(Br)c1)CC2
6.76999998092651	QSARToolbox	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2s1	mol14822	O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
1.46000003814697	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O	O=C([O-])c1cc2ccccc2cc1OP(=O)(O)O,O=C(O)c1cc2ccccc2cc1OP(=O)([O-])O	mol11560	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O
3.83999991416931	QSARToolbox	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
10.8800001144409	QSARToolbox	-1	-2	O=C([O-])c1ccc(Br)cc1C(=O)Nc1ccccc1,O=C(O)c1ccc(Br)cc1C(=O)[N-]c1ccccc1	O=C([O-])c1ccc(Br)cc1C(=O)[N-]c1ccccc1	mol36381	O=C(O)c1ccc(Br)cc1C(=O)Nc1ccccc1
6.40000009536743	QSARToolbox	-1	-2	O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2[NH+]1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1	O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1	mol36382	O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1
7.25	QSARToolbox	0	-1	O=C1C[S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+](O)C1,O=C1[CH-][S@@+](O)[C@]2(CCOc3ccc(F)cc32)C1	O=C1[CH-][S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+]([O-])C1,O=C1[CH-][S@@+](O)[C@@]2([CH-]1)CCOc1ccc(F)cc12	mol36383	O=C1C[S+]([O-])[C@]2(CCOc3ccc(F)cc32)C1
6.59999990463257	QSARToolbox	0	-1	O=C1C[S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+](O)C1,O=C1[CH-][S@@+](O)[C@]2(CCOc3ccc(F)cc32)C1	O=C1[CH-][S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+]([O-])C1,O=C1[CH-][S@@+](O)[C@@]2([CH-]1)CCOc1ccc(F)cc12	mol36383	O=C1C[S+]([O-])[C@]2(CCOc3ccc(F)cc32)C1
11.3599996566772	QSARToolbox	0	-1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2[N-]1	mol36384	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1
1.95000004768372	QSARToolbox	1	0	[OH+]=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1,O=C1C[NH+]=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	mol36384	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1
11.6400003433228	QSARToolbox	0	-1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2[N-]1	mol36385	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1
1.62999999523163	QSARToolbox	1	0	[OH+]=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	mol36385	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1
10.8900003433228	QSARToolbox	0	-1	Fc1cccc(NC=S)c1	Fc1cccc([N-]C=S)c1	mol13020	Fc1cccc(NC=S)c1
5.57299995422363	QSARToolbox	0	-1	Fc1cccc(Nc2nnn[nH]2)c1	Fc1cccc([N-]c2nnn[nH]2)c1,Fc1cccc(Nc2nnn[n-]2)c1	mol36386	Fc1cccc(Nc2nnn[nH]2)c1
11.1999998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2[N-]1	mol36387	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1
2.25999999046326	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1,[OH+]=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	mol36387	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1
3.88000011444092	QSARToolbox	0	-1	Ic1ccc(-c2nnn[nH]2)cc1	Ic1ccc(-c2nnn[n-]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
7.32999992370606	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1	N#CC(C#N)=N[N-]c1ccc(N=Nc2ccccc2)cc1	mol32528	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1
6.19000005722046	QSARToolbox	0	-1	N#CC(C#N)C(c1ccccc1)C(C#N)C#N	N#C[C-](C#N)C(c1ccccc1)C(C#N)C#N	mol15232	N#CC(C#N)C(c1ccccc1)C(C#N)C#N
8.06999969482422	QSARToolbox	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.19999980926514	QSARToolbox	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
10.6999998092651	QSARToolbox	0	-1	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc([N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(NC(=N)[N-][N+](=O)[O-])cc1,CN(C)c1ccc(NC(=[N-])N[N+](=O)[O-])cc1	mol28085	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1
4.94000005722046	QSARToolbox	1	0	CN(C)c1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)c1ccc(NC(=O)C=NO)cc1,CN(C)c1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)c1ccc(NC(=O)C=N[O-])cc1,CN(C)c1ccc(NC(=O)C=NO)cc1	mol32273	CN(C)c1ccc(NC(=O)C=NO)cc1
7.80000019073486	QSARToolbox	1	0	C[NH+](C)c1ccc(NC(=O)CN2CCCCC2)cc1,CN(C)c1ccc(NC(=O)C[NH+]2CCCCC2)cc1,CN(C)c1ccc(NC(=[OH+])CN2CCCCC2)cc1	CN(C)c1ccc(NC(=O)CN2CCCCC2)cc1	mol36388	CN(C)c1ccc(NC(=O)CN2CCCCC2)cc1
11.960000038147	QSARToolbox	0	-1	CN(C)c1ccc(NC=S)cc1	CN(C)c1ccc([N-]C=S)cc1	mol12577	CN(C)c1ccc(NC=S)cc1
8.01000022888184	QSARToolbox	-1	-2	CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	mol36389	CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1
5.03999996185303	QSARToolbox	2	1	CN(C)c1ccc([NH2+]c2ccc3c[n+]4ccccc4cc3c2)cc1,C[NH+](C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1	CN(C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1	mol36390	CN(C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
7.30000019073486	QSARToolbox	0	-1	Cc1ccccc1/C=C/c1ccc([NH+](C)C)c(OS(=O)(=O)[O-])c1,Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)O)c1	Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)[O-])c1	mol36391	Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)O)c1
9.64999961853027	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=N[O-])C(F)(F)F)cc1,CN(C)c1ccc(C(=NO)C(F)(F)F)cc1	CN(C)c1ccc(C(=N[O-])C(F)(F)F)cc1	mol36392	CN(C)c1ccc(C(=NO)C(F)(F)F)cc1
11.1800003051758	QSARToolbox	0	-1	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1	CN(C)c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14919	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1
2.67000007629395	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)F)cc1	mol2403	CN(C)c1ccc(C(F)(F)F)cc1
12.3699998855591	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(F)(F)F)cc1	CN(C)c1ccc([C@H]([O-])C(F)(F)F)cc1	mol36393	CN(C)c1ccc(C(O)C(F)(F)F)cc1
4.80000019073486	QSARToolbox	0	-1	CN(C)c1ccc([C@@H](C=[N+]([O-])O)SCCO)cc1,CN(C)c1ccc([C-](C=[N+](O)O)SCCO)cc1,C[NH+](C)c1ccc([C@@H](C=[N+]([O-])[O-])SCCO)cc1,CN(C)c1ccc([C@@H](C=[N+](O)O)SCC[O-])cc1	CN(C)c1ccc([C-](C=[N+]([O-])O)SCCO)cc1,CN(C)c1ccc([C@@H](C=[N+]([O-])[O-])SCCO)cc1,CN(C)c1ccc([C-](C=[N+](O)O)SCC[O-])cc1,CN(C)c1ccc([C@@H](C=[N+]([O-])O)SCC[O-])cc1	mol36394	CN(C)c1ccc(C(C=[N+]([O-])O)SCCO)cc1
10.289999961853	QSARToolbox	1	0	CN(C)c1ccc([C@@H]2C[NH+]3CCC2CC3)cc1,C[NH+](C)c1ccc([C@@H]2CN3CCC2CC3)cc1	CN(C)c1ccc([C@@H]2CN3CCC2CC3)cc1	mol4479	CN(C)c1ccc(C2CN3CCC2CC3)cc1
3.32999992370605	QSARToolbox	1	0	CN(C)c1ccc(C=NNC(=[OH+])c2ccncc2)cc1,C[NH+](C)c1ccc(C=NNC(=O)c2ccncc2)cc1,CN(C)c1ccc(C=[NH+]NC(=O)c2ccncc2)cc1,CN(C)c1ccc(C=NNC(=O)c2cc[nH+]cc2)cc1	CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1	mol36395	CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1
11.2600002288818	QSARToolbox	0	-1	CN(C)c1ccc(C=NO)cc1,C[NH+](C)c1ccc(C=N[O-])cc1	CN(C)c1ccc(C=N[O-])cc1	mol32466	CN(C)c1ccc(C=NO)cc1
3.8199999332428	QSARToolbox	1	0	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32822	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
1.62999999523163	QSARToolbox	2	1	Cc1cc[nH+]c(N=Cc2ccc([NH+](C)C)cc2)n1,Cc1ccnc([NH+]=Cc2ccc(N(C)C)cc2)[nH+]1,Cc1ccnc(N=Cc2ccc([NH+](C)C)cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([NH+](C)C)cc2)n1,Cc1cc[nH+]c(N=Cc2ccc(N(C)C)cc2)[nH+]1,Cc1cc[nH+]c([NH+]=Cc2ccc(N(C)C)cc2)n1	Cc1cc[nH+]c(N=Cc2ccc(N(C)C)cc2)n1,Cc1ccnc([NH+]=Cc2ccc(N(C)C)cc2)n1,Cc1ccnc(N=Cc2ccc([NH+](C)C)cc2)n1,Cc1ccnc(N=Cc2ccc(N(C)C)cc2)[nH+]1	mol36396	Cc1ccnc(N=Cc2ccc(N(C)C)cc2)n1
1.62000000476837	QSARToolbox	2	1	CN(C)c1ccc(C=Nc2[nH+]ccc[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2nccc[nH+]2)cc1,C[NH+](C)c1ccc(C=[NH+]c2ncccn2)cc1,CN(C)c1ccc(C=[NH+]c2nccc[nH+]2)cc1	CN(C)c1ccc(C=Nc2nccc[nH+]2)cc1,CN(C)c1ccc(C=[NH+]c2ncccn2)cc1,C[NH+](C)c1ccc(C=Nc2ncccn2)cc1	mol36397	CN(C)c1ccc(C=Nc2ncccn2)cc1
5.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccc(N2CCOCC2)cc1,CN(C)c1ccc([NH+]2CCOCC2)cc1	CN(C)c1ccc(N2CCOCC2)cc1	mol15737	CN(C)c1ccc(N2CCOCC2)cc1
2.36999988555908	QSARToolbox	2	1	Cc1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1C,Cc1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1C	Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	mol32642	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
2.0699999332428	QSARToolbox	1	0	Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1Cl,Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1Cl	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1Cl	mol36398	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1Cl
2.17000007629395	QSARToolbox	2	1	Cc1cc([NH+]=Nc2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc(N=[NH+]c2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc([NH+]=[NH+]c2ccc(N(C)C)cc2)ccc1Cl	Cc1cc(N=Nc2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc(N=[NH+]c2ccc(N(C)C)cc2)ccc1Cl	mol36399	Cc1cc(N=Nc2ccc(N(C)C)cc2)ccc1Cl
1.86000001430511	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(Cl)c(Cl)c2)cc1	CN(C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1	mol36400	CN(C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1
8.60000038146973	QSARToolbox	0	-1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
-1.80999994277954	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,C[NH+](C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
2.95000004768372	QSARToolbox	1	0	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
-2.29999995231628	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,C[NH+](C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
4.80000019073486	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(/C=C/C(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1	mol36401	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)O)cc2)cc1
4.69999980926514	QSARToolbox	1	0	CN(C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)O)c2)cc1,CN(C)c1ccc(N=Nc2cccc(/C=C/C(O)=[OH+])c2)cc1,CN(C)c1ccc([NH+]=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1	CN(C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1	mol36402	CN(C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1
2.0	QSARToolbox	1	0	C[NH+](C)c1ccc(P(=O)(O)O)cc1	C[NH+](C)c1ccc(P(=O)([O-])O)cc1,CN(C)c1ccc(P(=O)(O)O)cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
4.19999980926514	QSARToolbox	0	-1	C[NH+](C)c1ccc(P(=O)([O-])O)cc1,CN(C)c1ccc(P(=O)(O)O)cc1	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
7.34999990463257	QSARToolbox	-1	-2	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	CN(C)c1ccc(P(=O)([O-])[O-])cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
10.6999998092651	QSARToolbox	0	-1	CN(C)c1ccc([C](O)c2ccc(N(C)C)cc2)cc1	""	mol36403	CN(C)c1ccc([C](O)c2ccc(N(C)C)cc2)cc1
10.1999998092651	QSARToolbox	0	-1	CN(C)c1ccc([C](O)c2ccccc2)cc1	""	mol36404	CN(C)c1ccc([C](O)c2ccccc2)cc1
12.0900001525879	QSARToolbox	3	1	C[NH+](C)c1ccc(/C=C2\NC(=[OH+])N(c3ccccc3)C2=[OH+])cc1	CN(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=[OH+])cc1,CN(C)c1ccc(/C=C2\NC(=[OH+])N(c3ccccc3)C2=O)cc1,C[NH+](C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	mol36405	CN(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
9.69999980926514	QSARToolbox	1	0	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3[nH+]2)cc1,CN(C)c1ccc(/C=C/c2cc([NH3+])c3ccccc3n2)cc1,C[NH+](C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	mol15045	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1
1.42999994754791	QSARToolbox	2	1	C[NH+](C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	mol14935	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
4.59000015258789	QSARToolbox	1	0	Cc1ccccc1/C=C/c1ccc([NH+](C)C)cc1	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1	mol2111	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1
6.34000015258789	QSARToolbox	1	0	CN(C)c1ccc(/C=C/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/C=C/c2ccncc2)cc1	CN(C)c1ccc(/C=C/c2ccncc2)cc1	mol15150	CN(C)c1ccc(/C=C/c2ccncc2)cc1
7.05000019073486	QSARToolbox	1	0	CN(C)c1ccc(/C=N/CC/N=C/c2ccc([NH+](C)C)cc2)cc1,CN(C)c1ccc(/C=N/CC/[NH+]=C/c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(/C=N/CC/N=C/c2ccc(N(C)C)cc2)cc1	mol36406	CN(C)c1ccc(/C=N/CC/N=C/c2ccc(N(C)C)cc2)cc1
9.19999980926514	QSARToolbox	0	-1	CN(C)c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc(/C=N/[N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(/C=N/NC(=[N-])N[N+](=O)[O-])cc1,CN(C)c1ccc(/C=N/NC(=N)[N-][N+](=O)[O-])cc1	mol36407	CN(C)c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1
11.5600004196167	QSARToolbox	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
11.4200000762939	QSARToolbox	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
5.05999994277954	QSARToolbox	0	-1	C[NH+](C)c1ccc(/N=N/c2ccc(CCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(CCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(CCC(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(CCC(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(CCC(=O)[O-])cc2)cc1	mol36408	CN(C)c1ccc(/N=N/c2ccc(CCC(=O)O)cc2)cc1
2.59999990463257	QSARToolbox	1	0	CC(=O)Oc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1,CC(=[OH+])Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,CC(=O)Oc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1	CC(=O)Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1	mol36409	CC(=O)Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
4.19999980926514	QSARToolbox	0	-1	CN(C)c1ccc(/[NH+]=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(C(=O)[N-]CC(=O)O)cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	mol36410	CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)O)cc2)cc1
2.07999992370605	QSARToolbox	1	0	C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1	mol36411	CN(C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1
1.25	QSARToolbox	2	1	C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1	mol36412	CN(C)c1ccc(/N=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
2.0	QSARToolbox	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,CN(C)c1ccc(/[NH+]=N/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=N/c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
10.5	QSARToolbox	-1	-2	CN(C)c1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	CN(C)c1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24867	CN(C)c1ccc2c(c1)C(O)(OO)N=NC2=O
5.07000017166138	QSARToolbox	1	0	C[NH+](C)c1ccc2c3c(cccc13)CC2	CN(C)c1ccc2c3c(cccc13)CC2	mol23876	CN(C)c1ccc2c3c(cccc13)CC2
12.7600002288818	QSARToolbox	0	-1	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol36413	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.59999990463257	QSARToolbox	2	1	C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,CN(C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=[OH+])N2,C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	CN(C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	mol36413	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
8.89000034332275	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
5.40000009536743	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
5.69999980926514	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
4.80999994277954	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
5.40999984741211	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
7.30999994277954	QSARToolbox	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
7.28000020980835	QSARToolbox	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
6.90000009536743	QSARToolbox	0	-1	C[NH+](C)c1ccc2ccccc2c1OS(=O)(=O)[O-],CN(C)c1ccc2ccccc2c1OS(=O)(=O)O	CN(C)c1ccc2ccccc2c1OS(=O)(=O)[O-]	mol36415	CN(C)c1ccc2ccccc2c1OS(=O)(=O)O
6.59999990463257	QSARToolbox	1	0	CN(C)c1ccc2[nH+]c3ccc(N)cc3nc2c1,CN(C)c1ccc2nc3ccc(N)cc3[nH+]c2c1,CN(C)c1ccc2nc3ccc([NH3+])cc3nc2c1,C[NH+](C)c1ccc2nc3ccc(N)cc3nc2c1	CN(C)c1ccc2nc3ccc(N)cc3nc2c1	mol14809	CN(C)c1ccc2nc3ccc(N)cc3nc2c1
11.7799997329712	QSARToolbox	0	-1	CN(C)c1cccc(NC=S)c1	CN(C)c1cccc([N-]C=S)c1	mol12575	CN(C)c1cccc(NC=S)c1
2.97000002861023	QSARToolbox	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
2.96900010108948	QSARToolbox	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
9.30000019073486	QSARToolbox	0	-1	C[NH+](C)c1cccc(C(=N[O-])C(F)(F)F)c1,CN(C)c1cccc(C(=NO)C(F)(F)F)c1	CN(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol14450	CN(C)c1cccc(C(=NO)C(F)(F)F)c1
3.26999998092651	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)F)c1	mol1039	CN(C)c1cccc(C(F)(F)F)c1
2.05999994277954	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)F)c1	mol1039	CN(C)c1cccc(C(F)(F)F)c1
10.6000003814697	QSARToolbox	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC([NH-])=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC([NH-])=O)CCN(CC(N)=O)CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[N-]CCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12	mol36416	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12
4.03000020980835	QSARToolbox	4	3	C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCC[NH2+]CC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12	mol14424	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12
9.44999980926514	QSARToolbox	0	-1	C[NH+](C)c1ccccc1C(=N[O-])C(F)(F)F,CN(C)c1ccccc1C(=NO)C(F)(F)F	CN(C)c1ccccc1C(=N[O-])C(F)(F)F	mol36417	CN(C)c1ccccc1C(=NO)C(F)(F)F
9.05000019073486	QSARToolbox	0	-1	C[NH+](C)c1ccccc1C(=O)N[O-],CN(C)c1ccccc1C(=O)NO	CN(C)c1ccccc1C(=O)N[O-]	mol11060	CN(C)c1ccccc1C(=O)NO
2.96000003814697	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
2.79999995231628	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
2.6800000667572	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
7.05000019073486	QSARToolbox	1	0	C[NH+](C)c1ccnc2c(O)cccc12,C[NH+](C)c1cc[nH+]c2c([O-])cccc12,CN(C)c1cc[nH+]c2c(O)cccc12	CN(C)c1cc[nH+]c2c([O-])cccc12,C[NH+](C)c1ccnc2c([O-])cccc12,CN(C)c1ccnc2c(O)cccc12	mol13402	CN(C)c1ccnc2c(O)cccc12
9.39999961853027	QSARToolbox	0	-1	CN(C)c1cc[nH+]cc1C(=O)[O-],C[NH+](C)c1ccncc1C(=O)[O-],CN(C)c1ccncc1C(=O)O	CN(C)c1ccncc1C(=O)[O-]	mol36419	CN(C)c1ccncc1C(=O)O
6.34999990463257	QSARToolbox	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
3.52999997138977	QSARToolbox	1	0	C[NH+](C)c1ccsc1	CN(C)c1ccsc1	mol36420	CN(C)c1ccsc1
2.52999997138977	QSARToolbox	1	0	CN(C)c1cnc2c[nH+]cnc2n1,CN(C)c1c[nH+]c2cncnc2n1,C[NH+](C)c1cnc2cncnc2n1,CN(C)c1cnc2cncnc2[nH+]1,CN(C)c1cnc2cnc[nH+]c2n1	CN(C)c1cnc2cncnc2n1	mol4800	CN(C)c1cnc2cncnc2n1
4.30999994277954	QSARToolbox	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
8.76000022888184	QSARToolbox	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
8.34000015258789	QSARToolbox	0	-1	CN(C)c1nc(-c2ccccc2)[nH+]c2c([O-])cccc12,C[NH+](C)c1nc(-c2ccccc2)nc2c([O-])cccc12,CN(C)c1[nH+]c(-c2ccccc2)nc2c([O-])cccc12,CN(C)c1nc(-c2ccccc2)nc2c(O)cccc12	CN(C)c1nc(-c2ccccc2)nc2c([O-])cccc12	mol26320	CN(C)c1nc(-c2ccccc2)nc2c(O)cccc12
5.80000019073486	QSARToolbox	1	0	CN(C)c1nc(N2CCCCC2)nc2c([NH+](C)C)nc(N3CCCCC3)nc12,CN(C)c1nc([NH+]2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12,CN(C)c1nc(N2CCCCC2)[nH+]c2c(N(C)C)nc(N3CCCCC3)nc12,CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)[nH+]c(N3CCCCC3)nc12	CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12	mol36421	CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12
5.94000005722046	QSARToolbox	0	-1	CN(C)c1nc(/N=N/O)nn1C,CN(C)c1[nH+]c(/N=N/[O-])nn1C,Cn1nc(/N=N/[O-])nc1[NH+](C)C,CN(C)c1nc(/N=N/[O-])[nH+]n1C	CN(C)c1nc(/N=N/[O-])nn1C	mol12630	CN(C)c1nc(/N=N/O)nn1C
7.65000009536743	QSARToolbox	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
4.80000019073486	QSARToolbox	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
3.66000008583069	QSARToolbox	1	0	C[NH+](C)c1ncc(Br)s1,CN(C)c1[nH+]cc(Br)s1	CN(C)c1ncc(Br)s1	mol13598	CN(C)c1ncc(Br)s1
6.07999992370606	QSARToolbox	1	0	Cc1c[nH+]c(N(C)C)s1,Cc1cnc([NH+](C)C)s1	Cc1cnc(N(C)C)s1	mol13604	Cc1cnc(N(C)C)s1
4.8899998664856	QSARToolbox	1	0	CN(C)c1[nH+]cc(-c2ccccc2)s1,C[NH+](C)c1ncc(-c2ccccc2)s1	CN(C)c1ncc(-c2ccccc2)s1	mol13380	CN(C)c1ncc(-c2ccccc2)s1
0.479999989271164	QSARToolbox	1	0	C[NH+](C)c1ncc([N+](=O)[O-])s1,CN(C)c1[nH+]cc([N+](=O)[O-])s1	CN(C)c1ncc([N+](=O)[O-])s1	mol14274	CN(C)c1ncc([N+](=O)[O-])s1
4.01999998092651	QSARToolbox	1	0	CN(C)c1ncc2[nH]c[nH+]c2n1,CN(C)c1nc2nc[nH]c2c[nH+]1,CN(C)c1ncc2[nH]cnc2[nH+]1,C[NH+](C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[nH]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
3.02999997138977	QSARToolbox	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.96000003814697	QSARToolbox	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
4.53000020980835	QSARToolbox	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.05999994277954	QSARToolbox	1	0	CN(C)c1nc[nH+]c2c1cnn2C,CN(C)c1[nH+]cnc2c1cnn2C,CN(C)c1ncnc2c1c[nH+]n2C,Cn1ncc2c([NH+](C)C)ncnc21	CN(C)c1ncnc2c1cnn2C	mol4943	CN(C)c1ncnc2c1cnn2C
4.32999992370606	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
5.92000007629395	QSARToolbox	0	-1	CN(C)c1nnn[nH]1	CN(C)c1nnn[n-]1	mol12425	CN(C)c1nnn[nH]1
0.200000002980232	QSARToolbox	1	0	CN(CC(=O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccc(Br)cc1,CN(CC(=[OH+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccc(Br)cc1,C[NH+](CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	mol36422	CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
0.660000026226044	QSARToolbox	1	0	C[NH+](CC(F)(F)C(F)F)c1ccccc1	CN(CC(F)(F)C(F)F)c1ccccc1	mol36424	CN(CC(F)(F)C(F)F)c1ccccc1
12.1300001144409	QSARToolbox	0	-1	CN(CC(F)(F)F)c1ccc([C@H](O)C(F)(F)F)cc1	CN(CC(F)(F)F)c1ccc([C@H]([O-])C(F)(F)F)cc1	mol36425	CN(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
8.14999961853027	QSARToolbox	0	-1	CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])[nH+]1,CN(CC(=O)O)Cc1cccc(C[NH+](C)CC(=O)[O-])n1,C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])n1,CN(CC(=O)O)Cc1cccc(CN(C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)O)[nH+]1	CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)[O-])[nH+]1,CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])n1	mol36426	CN(CC(=O)O)Cc1cccc(CN(C)CC(=O)O)n1
1.45000004768372	QSARToolbox	1	0	CN(C[C@H]([OH2+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccc(Br)cc1,C[NH+](C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccc(Br)cc1	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	mol36427	CN(CC(O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
1.70000004768372	QSARToolbox	1	0	Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=[OH+])cc1,Cc1ccc([NH+](C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1,Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=[OH+])c3ccccc3C2=O)cc1,Cc1ccc(N(C)C[C@@H]([OH2+])C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	mol36428	Cc1ccc(N(C)CC(O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
1.62000000476837	QSARToolbox	1	0	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccccc1,CN(C[C@H]([OH2+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccccc1,C[NH+](C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1	mol36429	CN(CC(O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
2.0	QSARToolbox	1	0	CN(CCC#[NH+])CC(F)(F)F,C[NH+](CCC#N)CC(F)(F)F	CN(CCC#N)CC(F)(F)F	mol36430	CN(CCC#N)CC(F)(F)F
9.47999954223633	QSARToolbox	-1	-2	CN(CCC(=O)[O-])CCC(=O)O,C[NH+](CCC(=O)[O-])CCC(=O)[O-]	CN(CCC(=O)[O-])CCC(=O)[O-]	mol36431	CN(CCC(=O)O)CCC(=O)O
9.0	QSARToolbox	0	-1	CN(CCC(=O)[O-])c1cc[nH+]cc1,C[NH+](CCC(=O)[O-])c1ccncc1,CN(CCC(=O)O)c1ccncc1	CN(CCC(=O)[O-])c1ccncc1	mol36432	CN(CCC(=O)O)c1ccncc1
8.47999954223633	QSARToolbox	1	0	C=CCN(C)CCCNC(=[OH+])C=NO,C=CCN(C)CCCNC(=O)C=[NH+]O,C=CC[NH+](C)CCCNC(=O)C=NO	C=CC[NH+](C)CCCNC(=O)C=N[O-],C=CCN(C)CCCNC(=O)C=NO	mol32476	C=CCN(C)CCCNC(=O)C=NO
8.40999984741211	QSARToolbox	1	0	CN(CCCNC(=[OH+])C=NO)Cc1ccccc1,CN(CCCNC(=O)C=[NH+]O)Cc1ccccc1,C[NH+](CCCNC(=O)C=NO)Cc1ccccc1	C[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1,CN(CCCNC(=O)C=NO)Cc1ccccc1	mol36433	CN(CCCNC(=O)C=NO)Cc1ccccc1
3.04999995231628	QSARToolbox	2	1	CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CCN(CC(O)=[OH+])CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(O)=[OH+],CN(CC[NH+](C)CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],CN(CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](C)CCN(CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O	CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](C)CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CN(CC[NH+](C)CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,CN(CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O	mol36434	CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.90999984741211	QSARToolbox	0	-1	CN(CCN(C)CCP(=O)(O)O)CCP(=O)(O)O,C[NH+](CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])[O-],C[NH+](CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)([O-])O)CCP(=O)(O)O	CN(CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])[O-],CN(CCN(C)CCP(=O)(O)O)CCP(=O)([O-])O,C[NH+](CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])[O-],CN(CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)([O-])[O-])CCP(=O)(O)O,CN(C[CH-]P(=O)(O)O)CCN(C)CCP(=O)(O)O	mol36435	CN(CCN(C)CCP(=O)(O)O)CCP(=O)(O)O
1.63999998569489	QSARToolbox	3	2	CN(CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,CN(CC[NH+](C)CCN(C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(O)=[OH+])cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,C[NH+](CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(=O)O)cc1)Cc1ccc(C(O)=[OH+])cc1	C[NH+](CC[NH+](C)Cc1ccc(C(=O)[O-])cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CCN(C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(=O)O)cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CCN(C)Cc1ccc(C(O)=[OH+])cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1	mol36436	CN(CCN(C)Cc1ccc(C(=O)O)cc1)CCN(C)Cc1ccc(C(=O)O)cc1
2.79999995231628	QSARToolbox	1	0	CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+],CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O	mol36437	CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
0.140000000596046	QSARToolbox	2	1	CN(CC[NH2+]c1ccc2ccccc2c1)C(=[OH+])c1ccccc1	CN(CC[NH2+]c1ccc2ccccc2c1)C(=O)c1ccccc1,CN(CCNc1ccc2ccccc2c1)C(=[OH+])c1ccccc1	mol36438	CN(CCNc1ccc2ccccc2c1)C(=O)c1ccccc1
0.239999994635582	QSARToolbox	2	1	Cc1cccc([NH2+]CCN(C)C(=[OH+])c2ccccc2)c1	Cc1cccc([NH2+]CCN(C)C(=O)c2ccccc2)c1,Cc1cccc(NCCN(C)C(=[OH+])c2ccccc2)c1	mol36439	Cc1cccc(NCCN(C)C(=O)c2ccccc2)c1
0.0799999982118607	QSARToolbox	2	1	CN(CC[NH2+]c1ccccc1)C(=[OH+])c1ccccc1	CN(CCNc1ccccc1)C(=[OH+])c1ccccc1,CN(CC[NH2+]c1ccccc1)C(=O)c1ccccc1	mol36440	CN(CCNc1ccccc1)C(=O)c1ccccc1
7.3899998664856	QSARToolbox	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
6.6100001335144	QSARToolbox	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
3.73000001907349	QSARToolbox	1	0	Cc1ccc([NH+](C)CO)cc1	Cc1ccc(N(C)CO)cc1	mol14240	Cc1ccc(N(C)CO)cc1
3.01999998092651	QSARToolbox	1	0	C[NH+](CO)c1ccc(Cl)cc1	CN(CO)c1ccc(Cl)cc1	mol14257	CN(CO)c1ccc(Cl)cc1
3.72000002861023	QSARToolbox	1	0	C[NH+](CO)c1ccccc1	CN(CO)c1ccccc1	mol13064	CN(CO)c1ccccc1
5.69999980926514	QSARToolbox	0	-1	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1O,C[NH+](CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1[O-],CN(CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O	mol36441	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1O
10.8500003814697	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)N(C)Cc1ccccc1,CC(=NO)C(=N[O-])C(=O)N(C)Cc1ccccc1	CC(=N[O-])C(=N[O-])C(=O)N(C)Cc1ccccc1	mol36442	CC(=NO)C(=NO)C(=O)N(C)Cc1ccccc1
11.3999996185303	QSARToolbox	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
9.9399995803833	QSARToolbox	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
2.44000005722046	QSARToolbox	2	1	CN(O)C(=[OH+])CN1CCN(CC(=[OH+])N(C)O)CC1,CN(O)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)O)CC1,CN(O)C(=O)CN1CC[NH+](CC(=[OH+])N(C)O)CC1	CN([O-])C(=O)C[NH+]1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)CN1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)CN1CCN(CC(=[OH+])N(C)O)CC1	mol36443	CN(O)C(=O)CN1CCN(CC(=O)N(C)O)CC1
7.78000020980835	QSARToolbox	0	-1	CN(O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc(Cl)cc([N+](=O)[O-])c1	mol36444	CN(O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
7.40999984741211	QSARToolbox	0	-1	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31458	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.0600004196167	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(C(F)(F)F)cc1	CN([O-])C(=O)c1ccc(C(F)(F)F)cc1	mol31448	CN(O)C(=O)c1ccc(C(F)(F)F)cc1
8.52000045776367	QSARToolbox	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
4.59999990463257	QSARToolbox	1	0	C[NH+](O)Cc1ccccc1	CN(O)Cc1ccccc1	mol13067	CN(O)Cc1ccccc1
7.25	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.59999990463257	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.3899998664856	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.51999998092651	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
4.84999990463257	QSARToolbox	1	0	CN(C1=[NH+]SC(c2ccccc2)=NS1)c1ccccc1,CN(C1=NSC(c2ccccc2)=[NH+]S1)c1ccccc1	CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1	mol36445	CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1
3.11999988555908	QSARToolbox	0	-1	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]	CN(c1nc([N+](=O)[O-])n[n-]1)[N+](=O)[O-]	mol13905	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]
2.88000011444092	QSARToolbox	0	-1	CN(c1nnn[nH]1)[N+](=O)[O-]	CN(c1nnn[n-]1)[N+](=O)[O-]	mol13011	CN(c1nnn[nH]1)[N+](=O)[O-]
4.30000019073486	QSARToolbox	0	-1	Cc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1	Cc1ccc(CCC[c-]2c(=O)n(C)c(=O)n(C)c2=O)cc1	mol36447	Cc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1
3.70000004768372	QSARToolbox	0	-1	CN1C(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	Cn1c(=O)[c-](CCCc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	mol36448	CN1C(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
3.16000008583069	QSARToolbox	0	-1	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)O)C1=O	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)[O-])C1=O	mol27577	CN1C(=O)C(Cc2ccccc2)N(CC(=O)O)C1=O
1.79999995231628	QSARToolbox	2	1	CN1C(=[OH+])CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=O)C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=[OH+])C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc21	CN1C(=O)C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=[OH+])CN/N=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=O)CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21	mol36449	CN1C(=O)CN/N=C(/c2ccccc2)c2cc(Br)ccc21
1.79999995231628	QSARToolbox	2	1	CN1C(=O)C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=[OH+])C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=[OH+])CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21	CN1C(=[OH+])CN/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21	mol36450	CN1C(=O)CN/N=C(/c2ccccc2)c2cc(Cl)ccc21
2.50999999046326	QSARToolbox	1	0	CN1C(=O)CSc2[nH+]cnc(N3CCCCC3)c21,CN1C(=O)CSc2ncnc([NH+]3CCCCC3)c21,CN1C(=[OH+])CSc2ncnc(N3CCCCC3)c21,CN1C(=O)CSc2nc[nH+]c(N3CCCCC3)c21	CN1C(=O)CSc2ncnc(N3CCCCC3)c21	mol36451	CN1C(=O)CSc2ncnc(N3CCCCC3)c21
5.75	QSARToolbox	1	0	CN1C(=O)N(CC[NH+]2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O	CN1C(=O)N(CCN2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O	mol7244	CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O
9.60000038146973	QSARToolbox	0	-1	CN1C(=O)NC(=Cc2ccccc2)C1=O	CN1C(=O)[N-]C(=Cc2ccccc2)C1=O	mol15716	CN1C(=O)NC(=Cc2ccccc2)C1=O
8.07999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.32999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.22999954223633	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.36999988555908	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.34000015258789	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.03999996185303	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
11.1000003814697	QSARToolbox	0	-1	CN1C(=O)NCc2[nH]cnc21	CN1C(=O)NCc2[n-]cnc21	mol13988	CN1C(=O)NCc2[nH]cnc21
5.5	QSARToolbox	0	-1	Cc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1	Cc1ccc(P2(=O)[N-]C(=O)N(C)C(=O)N2)cc1	mol36452	Cc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1
4.75	QSARToolbox	1	0	""	CN1C(=O)NP(=O)(c2ccc([N+](=O)[O-])cc2)NC1=O	mol36453	CN1C(=O)NP(=O)(c2ccc([N+](=O)[O-])cc2)NC1=O
5.44999980926514	QSARToolbox	0	-1	CN1C(=O)NP(=O)(c2ccccc2)NC1=O	CN1C(=O)[N-]P(=O)(c2ccccc2)NC1=O	mol36454	CN1C(=O)NP(=O)(c2ccccc2)NC1=O
7.42999982833862	QSARToolbox	1	0	CN1C(=[OH+])/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21,CN1C(=O)/C(=[NH+]/NC(N)=[SH+])c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N/NC(N)=[SH+])c2cc(S(=O)(=O)O)ccc21,CN1C(=O)/C(=[NH+]/NC(N)=S)c2cc(S(=O)(=O)O)ccc21	CN1C(=O)/C(=N/NC(N)=[SH+])c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=[NH+]/NC(N)=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21	mol36455	CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21
10.7299995422363	QSARToolbox	-2	-3	CN1C(=O)/C(=N\NC([NH-])=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N\[N-]C(N)=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N\[N-]C([NH-])=S)c2cc(S(=O)(=O)O)ccc21	CN1C(=O)/C(=N\[N-]C([NH-])=S)c2cc(S(=O)(=O)[O-])ccc21	mol36456	CN1C(=O)/C(=N\NC(N)=S)c2cc(S(=O)(=O)O)ccc21
9.25	QSARToolbox	0	-1	CN1C(=S)NC(=O)C12CCCCC2	CN1C(=S)[N-]C(=O)C12CCCCC2	mol11151	CN1C(=S)NC(=O)C12CCCCC2
10.8000001907349	QSARToolbox	0	-1	CN1C(=O)C(C)(C)NC1=S	CN1C(=O)C(C)(C)[N-]C1=S	mol9914	CN1C(=O)C(C)(C)NC1=S
11.2299995422363	QSARToolbox	0	-1	CN1C(=O)C2(CCCCC2)NC1=S	CN1C(=O)C2(CCCCC2)[N-]C1=S	mol11152	CN1C(=O)C2(CCCCC2)NC1=S
2.25	QSARToolbox	2	1	C[NH+]1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C	C[NH+]1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C,CN1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C	mol36457	CN1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C
12.1099996566772	QSARToolbox	-1	-2	CN1C(=O)[N-]C(=O)C[C@@H]1C(=O)O,CN1C(=O)NC(=O)C[C@@H]1C(=O)[O-]	CN1C(=O)[N-]C(=O)C[C@@H]1C(=O)[O-]	mol36458	CN1C(=O)NC(=O)CC1C(=O)O
3.04999995231628	QSARToolbox	0	-1	CN1C(=O)N(CC(=O)O)C(=O)[C@H]1Cc1ccccc1	CN1C(=O)N(CC(=O)[O-])C(=O)[C@H]1Cc1ccccc1	mol27578	CN1C(=O)N(CC(=O)O)C(=O)C1Cc1ccccc1
2.91000008583069	QSARToolbox	1	0	CN1c2cnc[nH+]c2N=C(O)[C@H]1O,C[NH+]1c2c[nH+]cnc2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C(O)[C@H]1O,CN1c2cncnc2[NH+]=C(O)[C@H]1O,C[NH+]1c2cnc[nH+]c2N=C([O-])[C@H]1O,C[NH+]1c2cncnc2N=C(O)[C@H]1O,CN1c2c[nH+]c[nH+]c2N=C([O-])[C@H]1O	CN1c2cncnc2N=C(O)[C@H]1O,C[NH+]1c2cncnc2N=C([O-])[C@H]1O,CN1c2cnc[nH+]c2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C([O-])[C@H]1O	mol4758	CN1c2cncnc2N=C(O)C1O
11.6199998855591	QSARToolbox	0	-1	CN1C(=O)c2ccccc2[C@H]1O	CN1C(=O)c2ccccc2[C@H]1[O-]	mol36459	CN1C(=O)c2ccccc2C1O
6.8899998664856	QSARToolbox	2	1	C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C	CN1[C@@H]2CC[C@@H](C2)[NH+]1C	mol13527	CN1C2CCC(C2)N1C
7.1399998664856	QSARToolbox	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
1.89999997615814	QSARToolbox	1	0	CC(=O)N(C(C)=O)C1=NC(=[OH+])CN1C,CC(=O)N(C(C)=O)C1=[NH+]C(=O)CN1C,CC(=O)N(C(C)=[OH+])C1=NC(=O)CN1C	CC(=O)N(C(C)=O)C1=NC(=O)CN1C	mol36460	CC(=O)N(C(C)=O)C1=NC(=O)CN1C
8.78999996185303	QSARToolbox	0	-1	CN1CC(=O)N=C1NC(=O)c1ccccc1	CN1CC(=O)N=C1[N-]C(=O)c1ccccc1	mol36461	CN1CC(=O)N=C1NC(=O)c1ccccc1
3.50999999046326	QSARToolbox	1	0	CC(=O)NC1=NC(=[OH+])CN1C,CC(=[OH+])NC1=NC(=O)CN1C,CC(=O)NC1=[NH+]C(=O)CN1C	CC(=O)NC1=NC(=O)CN1C	mol36462	CC(=O)NC1=NC(=O)CN1C
8.35000038146973	QSARToolbox	0	-1	CC(=O)NC1=NC(=O)CN1C	CC(=O)[N-]C1=NC(=O)CN1C	mol36462	CC(=O)NC1=NC(=O)CN1C
9.10000038146973	QSARToolbox	1	0	C[NH+]1CC(O[Si](C)(C)C)C1	CN1CC(O[Si](C)(C)C)C1	mol13073	CN1CC(O[Si](C)(C)C)C1
10.8000001907349	QSARToolbox	0	-1	CN1C[C@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[N-]C(N)=O)C(=O)C=C21	mol11377	CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21
8.60000038146973	QSARToolbox	0	-1	CN1C[C@H](O)C2=CC(=NO)C(=O)C=C21,C[NH+]1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	mol11019	CN1CC(O)C2=CC(=NO)C(=O)C=C21
6.96000003814697	QSARToolbox	1	0	CN1CC=C[C@@H]1c1ccc[nH+]c1,C[NH+]1CC=C[C@@H]1c1cccnc1	CN1CC=C[C@@H]1c1cccnc1	mol12777	CN1CC=CC1c1cccnc1
8.69999980926514	QSARToolbox	1	0	CC(=O)N(N)C1CC[NH+](C)CC1,CC(=O)N([NH3+])C1CCN(C)CC1	CC(=O)N(N)C1CCN(C)CC1	mol5795	CC(=O)N(N)C1CCN(C)CC1
8.60000038146973	QSARToolbox	1	0	CC(=O)N(N=C(C)C)C1CC[NH+](C)CC1,CC(=O)N([NH+]=C(C)C)C1CCN(C)CC1	CC(=O)N(N=C(C)C)C1CCN(C)CC1	mol5794	CC(=O)N(N=C(C)C)C1CCN(C)CC1
5.69999980926514	QSARToolbox	2	1	C[NH+]1CCC(N[NH3+])CC1,C[NH+]1CCC([NH2+]N)CC1,CN1CCC([NH2+][NH3+])CC1	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	mol5811	CN1CCC(NN)CC1
8.89999961853027	QSARToolbox	1	0	CC(C)=[NH+]NC1CCN(C)CC1,CC(C)=NNC1CC[NH+](C)CC1,CC(C)=N[NH2+]C1CCN(C)CC1	CC(C)=NNC1CCN(C)CC1	mol5804	CC(C)=NNC1CCN(C)CC1
8.69999980926514	QSARToolbox	1	0	C[NH+]1CCC(NNc2ccccc2)CC1,CN1CCC([NH2+]Nc2ccccc2)CC1,CN1CCC(N[NH2+]c2ccccc2)CC1	CN1CCC(NNc2ccccc2)CC1	mol5812	CN1CCC(NNc2ccccc2)CC1
7.57999992370606	QSARToolbox	1	0	C[NH+]1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23	C[NH+]1CC[C@@H]2Cc3ccc([O-])c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,CN1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,C[NH+]1CC[C@@H]2Cc3ccc(O)c([O-])c3[C@H]3CCC[C@@H]1[C@@H]23	mol14784	CN1CCC2Cc3ccc(O)c(O)c3C3CCCC1C23
9.69999980926514	QSARToolbox	0	-1	CN1CCC[C@H](C(=O)O)C1,C[NH+]1CCC[C@H](C(=O)[O-])C1	CN1CCC[C@H](C(=O)[O-])C1	mol13051	CN1CCCC(C(=O)O)C1
3.77999997138977	QSARToolbox	2	1	Cc1ccc([C@H]2CCC[NH+]2C)c[nH+]1	Cc1ccc([C@H]2CCC[NH+]2C)cn1,Cc1ccc([C@H]2CCCN2C)c[nH+]1	mol13749	Cc1ccc(C2CCCN2C)cn1
2.20000004768372	QSARToolbox	2	1	CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CC(=O)Nc1ccc([C@@H]2CCCN2C)c[nH+]1,CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)cn1	mol14600	CC(=O)Nc1ccc(C2CCCN2C)cn1
8.18000030517578	QSARToolbox	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
2.9300000667572	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
9.23999977111816	QSARToolbox	1	0	CN1CCCCCC[NH+](C)CCCCCC1	CN1CCCCCCN(C)CCCCCC1	mol14438	CN1CCCCCCN(C)CCCCCC1
5.42000007629395	QSARToolbox	2	1	C[NH+]1CCCC[C@H]1c1ccc[nH+]c1	CN1CCCC[C@H]1c1ccc[nH+]c1,C[NH+]1CCCC[C@H]1c1cccnc1	mol36463	CN1CCCC[C@H]1c1cccnc1
5.36999988555908	QSARToolbox	3	2	C[NH+]1CCC[NH+](C)CCOCC[NH+](C)CCC1	CN1CCC[NH+](C)CCC[NH+](C)CCOCC1,CN1CCC[NH+](C)CCOCC[NH+](C)CCC1	mol36464	CN1CCCN(C)CCOCCN(C)CCC1
6.09000015258789	QSARToolbox	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.40000009536743	QSARToolbox	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
10.960000038147	QSARToolbox	0	-1	N#Cc1ccc(CC(C#N)C#N)cc1	N#Cc1ccc(C[C-](C#N)C#N)cc1	mol13313	N#Cc1ccc(CC(C#N)C#N)cc1
5.84999990463257	QSARToolbox	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
7.80999994277954	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.8899998664856	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
3.52999997138977	QSARToolbox	0	-1	N#Cc1ccc(-c2nnn[nH]2)cc1	N#Cc1ccc(-c2nnn[n-]2)cc1	mol13818	N#Cc1ccc(-c2nnn[nH]2)cc1
11.1599998474121	QSARToolbox	1	0	N#Cc1ccc(N2CCNCC[NH2+]CCNCC2)nc1,N#Cc1ccc([NH+]2CCNCCNCCNCC2)nc1,[NH+]#Cc1ccc(N2CCNCCNCCNCC2)nc1,N#Cc1ccc(N2CCNCCNCCNCC2)[nH+]c1,N#Cc1ccc(N2CCNCCNCC[NH2+]CC2)nc1	N#Cc1ccc(N2CCNCCNCCNCC2)nc1	mol36465	N#Cc1ccc(N2CCNCCNCCNCC2)nc1
3.45000004768372	QSARToolbox	0	-1	N#Cc1cccc(-c2nnn[nH]2)c1	N#Cc1cccc(-c2nnn[n-]2)c1	mol13817	N#Cc1cccc(-c2nnn[nH]2)c1
3.54999995231628	QSARToolbox	0	-1	N#Cc1ccccc1-c1nnn[nH]1	N#Cc1ccccc1-c1nnn[n-]1	mol13816	N#Cc1ccccc1-c1nnn[nH]1
5.71000003814697	QSARToolbox	1	0	c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=NNc2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2ccccn2)nc1	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1	mol36466	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1
2.79999995231628	QSARToolbox	3	2	c1ccc(C(=N[NH2+]c2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1,c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1,c1ccc(C(=[NH+]Nc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)[nH+]c1	c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=[NH+]Nc2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=NNc2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1	mol36466	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1
1.21000003814697	QSARToolbox	2	1	c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)cc1,c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)cc1,c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)cc1	c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)cc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)cc1	mol36467	c1ccc(NN=C(c2ccccn2)c2ccccn2)cc1
5.40999984741211	QSARToolbox	1	0	c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1	mol36468	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
3.01999998092651	QSARToolbox	2	1	c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+]Nc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2cccc[nH+]2)c2ccccn2)nc1	c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1	mol36468	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
5.44000005722046	QSARToolbox	1	0	C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	mol36470	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1
2.5	QSARToolbox	2	1	C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1	C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	mol36470	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1
5.48000001907349	QSARToolbox	1	0	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1
2.96000003814697	QSARToolbox	2	1	C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1cccc[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2[nH+]1	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1
5.98999977111816	QSARToolbox	1	0	C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccccn1,C(=N/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccccn1	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1	mol36472	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1
2.75999999046326	QSARToolbox	2	1	C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1cccc[nH+]1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1cccc[nH+]1,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1ccccn1	C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccccn1,C(=N/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccccn1	mol36472	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1
3.17000007629395	QSARToolbox	2	1	C(=N/[NH2+]c1cccc[nH+]1)\c1ccccn1,C(=[NH+]/[NH2+]c1ccccn1)\c1ccccn1,C(=N/Nc1cccc[nH+]1)\c1cccc[nH+]1,C(=[NH+]/Nc1cccc[nH+]1)\c1ccccn1,C(=[NH+]/Nc1ccccn1)\c1cccc[nH+]1,C(=N/[NH2+]c1ccccn1)\c1cccc[nH+]1	C(=[NH+]/Nc1ccccn1)\c1ccccn1,C(=N/[NH2+]c1ccccn1)\c1ccccn1,C(=N/Nc1ccccn1)\c1cccc[nH+]1,C(=N/Nc1cccc[nH+]1)\c1ccccn1	mol36473	C(=N/Nc1ccccn1)\c1ccccn1
3.64000010490417	QSARToolbox	2	1	C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/Nc1ccc2ccccc2[nH+]1)\c1[nH+]ccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12	C(=N/Nc1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12,C(=N/Nc1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccc2ccccc2n1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2n1)\c1nccc2ccccc12	mol36475	C(=N/Nc1ccc2ccccc2n1)\c1nccc2ccccc12
6.05000019073486	QSARToolbox	1	0	C(=[NH+]/Nc1ccccn1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1nccc2ccccc12,C(=N/Nc1ccccn1)\c1[nH+]ccc2ccccc12	C(=N/Nc1ccccn1)\c1nccc2ccccc12	mol36476	C(=N/Nc1ccccn1)\c1nccc2ccccc12
3.70000004768372	QSARToolbox	2	1	C(=N/[NH2+]c1cccc[nH+]1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccccn1)\c1[nH+]ccc2ccccc12,C(=[NH+]/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1[nH+]ccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1[nH+]ccc2ccccc12,C(=[NH+]/[NH2+]c1ccccn1)\c1nccc2ccccc12	C(=[NH+]/Nc1ccccn1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1nccc2ccccc12,C(=N/Nc1ccccn1)\c1[nH+]ccc2ccccc12	mol36476	C(=N/Nc1ccccn1)\c1nccc2ccccc12
5.78800010681152	QSARToolbox	0	-1	c1ccc2cc(Nc3nnn[nH]3)ccc2c1	c1ccc2cc([N-]c3nnn[nH]3)ccc2c1,c1ccc2cc(Nc3nnn[n-]3)ccc2c1	mol36477	c1ccc2cc(Nc3nnn[nH]3)ccc2c1
5.1399998664856	QSARToolbox	1	0	C(=N/[NH2+]c1ccccc1)\c1ccccn1,C(=N/Nc1ccccc1)\c1cccc[nH+]1,C(=[NH+]/Nc1ccccc1)\c1ccccn1	C(=N/Nc1ccccc1)\c1ccccn1	mol36478	C(=N/Nc1ccccc1)\c1ccccn1
4.32999992370606	QSARToolbox	1	0	c1ccc(Nc2[nH+]ccs2)cc1,c1ccc([NH2+]c2nccs2)cc1	c1ccc(Nc2nccs2)cc1	mol12779	c1ccc(Nc2nccs2)cc1
3.92000007629395	QSARToolbox	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
6.30000019073486	QSARToolbox	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
5.86299991607666	QSARToolbox	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
6.05999994277954	QSARToolbox	1	0	C(=N/Nc1cccc[nH+]1)\c1ccccc1,C(=N/[NH2+]c1ccccn1)\c1ccccc1,C(=[NH+]/Nc1ccccn1)\c1ccccc1	C(=N/Nc1ccccn1)\c1ccccc1	mol36479	C(=N/Nc1ccccn1)\c1ccccc1
5.89799976348877	QSARToolbox	0	-1	c1ccc2c(Nc3nnn[nH]3)cccc2c1	c1ccc2c([N-]c3nnn[nH]3)cccc2c1,c1ccc2c(Nc3nnn[n-]3)cccc2c1	mol36481	c1ccc2c(Nc3nnn[nH]3)cccc2c1
12.25	QSARToolbox	0	-1	N=C(NCCc1ccccc1)N[N+](=O)[O-]	N=C([N-]CCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCCc1ccccc1,[N-]=C(NCCc1ccccc1)N[N+](=O)[O-]	mol28073	N=C(NCCc1ccccc1)N[N+](=O)[O-]
8.5	QSARToolbox	0	-1	N=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-]	N=C(N/N=C/[CH-]c1ccccc1)N[N+](=O)[O-],N=C([N-]/N=C/Cc1ccccc1)N[N+](=O)[O-],[N-]=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C/Cc1ccccc1	mol36482	N=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-]
8.38000011444092	QSARToolbox	0	-1	N=C(N/N=C/c1ccccc1)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])N/N=C/c1ccccc1,N=C([N-]/N=C/c1ccccc1)N[N+](=O)[O-],[N-]=C(N/N=C/c1ccccc1)N[N+](=O)[O-]	mol36483	N=C(N/N=C/c1ccccc1)N[N+](=O)[O-]
8.60000038146973	QSARToolbox	0	-1	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	N#Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,N#Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,N#Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28062	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
10.5	QSARToolbox	0	-1	N=C(Nc1ccccc1)N[N+](=O)[O-]	[N-]=C(Nc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccc1,N=C([N-]c1ccccc1)N[N+](=O)[O-]	mol28043	N=C(Nc1ccccc1)N[N+](=O)[O-]
8.39999961853027	QSARToolbox	1	0	N/C(=[NH+]\c1ccccc1)c1ccccc1	N/C(=N\c1ccccc1)c1ccccc1	mol28059	N/C(=N\c1ccccc1)c1ccccc1
10.6999998092651	QSARToolbox	0	-1	N=C(Nc1ccccn1)N[N+](=O)[O-]	N=C([N-]c1ccccn1)N[N+](=O)[O-],[N-]=C(Nc1ccccn1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccn1	mol28044	N=C(Nc1ccccn1)N[N+](=O)[O-]
11.1999998092651	QSARToolbox	0	-1	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	[N-]=C(N)C(=O)O,N=C(N)C(=O)[O-],N=C([NH-])C(=O)O	mol28000	N=C(N)C(=O)O
11.3299999237061	QSARToolbox	1	0	N=C(N)NC(N)=[NH+]C1CCCCC1,NC(=[NH2+])NC(N)=NC1CCCCC1	N=C(N)NC(N)=NC1CCCCC1	mol33214	N=C(N)NC(N)=NC1CCCCC1
11.539999961853	QSARToolbox	-1	-2	[N-]=C(NCCCCCCNC(=N)NC(=N)N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)N,N=C(N)NC(=N)[N-]CCCCCCNC(=N)NC(=N)N	[N-]=C(NCCCCCCNC(=N)[N-]C(=N)N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)[NH-],N=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)[NH-],[N-]=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=[N-])NCCCCCCNC(=N)NC(=N)N,N=C(N)NC(=N)[N-]CCCCCC[N-]C(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C(NCCCCCCNC(=[N-])NC(=N)N)NC(=N)N,[N-]=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(NCCCCCC[N-]C(=N)NC(=N)N)NC(=N)N,[N-]=C(NCCCCCCNC(=N)NC(=N)N)NC(=N)[NH-],[N-]=C(N)NC(=N)NCCCCCCNC(=N)[N-]C(=N)N,N=C(N)[N-]C(=N)[N-]CCCCCCNC(=N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C([N-]C(=N)N)NCCCCCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCCNC(=N)[N-]C(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=[N-])NC(=N)N,N=C([NH-])NC(=N)[N-]CCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)[N-]CCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=[N-])N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)[NH-],[N-]=C([N-]CCCCCCNC(=N)NC(=N)N)NC(=N)N,N=C([NH-])[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C(NCCCCCCNC(=N)NC(=N)[NH-])NC(=N)N	mol36484	N=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)N
5.34999990463257	QSARToolbox	0	-1	N=C(N)NCCCSP(=O)(O)O	N=C(N)[N-]CCCSP(=O)(O)O,[N-]=C(N)NCCCSP(=O)(O)O,N=C([NH-])NCCCSP(=O)(O)O	mol36485	N=C(N)NCCCSP(=O)(O)O
5.01999998092651	QSARToolbox	0	-1	N=C(N)NCCSP(=O)(O)O	N=C([NH-])NCCSP(=O)(O)O,N=C(N)[N-]CCSP(=O)(O)O,[N-]=C(N)NCCSP(=O)(O)O	mol36486	N=C(N)NCCSP(=O)(O)O
9.05000019073486	QSARToolbox	-1	-2	[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1	N=C([NH-])[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n([N-]c3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,[N-]=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1	mol36487	N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N(Nc3ccccc3)C2=O)cc1
2.96000003814697	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.95000004768372	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.98000001907349	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
11.3699998855591	QSARToolbox	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.3100004196167	QSARToolbox	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
4.82000017166138	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.98999977111816	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
5.09999990463257	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.94999980926514	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.78999996185303	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
3.5	QSARToolbox	0	-1	NC(=O)C#CC#C/C=C/C(=O)O	NC(=O)C#CC#C/C=C/C(=O)[O-]	mol12893	NC(=O)C#CC#C/C=C/C(=O)O
3.54999995231628	QSARToolbox	0	-1	NC(=O)C#CC#C/C=C/C(=O)O	NC(=O)C#CC#C/C=C/C(=O)[O-]	mol12893	NC(=O)C#CC#C/C=C/C(=O)O
4.42000007629395	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
4.03999996185303	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	NC(=O)[C@H](CCC(=O)O)c1ccccc1	NC(=O)[C@H](CCC(=O)[O-])c1ccccc1	mol14344	NC(=O)C(CCC(=O)O)c1ccccc1
4.78999996185303	QSARToolbox	0	-1	NC(=O)[C@@H](CCCCC(=O)O)c1ccccc1	NC(=O)[C@@H](CCCCC(=O)[O-])c1ccccc1	mol15261	NC(=O)C(CCCCC(=O)O)c1ccccc1
10.1000003814697	QSARToolbox	0	-1	NC(=O)/C(=N\O)c1ccccc1	[NH-]C(=O)/C(=N\O)c1ccccc1,NC(=O)/C(=N\[O-])c1ccccc1	mol31562	NC(=O)/C(=N\O)c1ccccc1
9.55000019073486	QSARToolbox	0	-1	NC(=O)/C(=N/O)c1ccccc1	[NH-]C(=O)/C(=N/O)c1ccccc1,NC(=O)/C(=N/[O-])c1ccccc1	mol31563	NC(=O)/C(=N/O)c1ccccc1
0.589999973773956	QSARToolbox	1	0	[NH+]#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O,N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=[OH+],N#C[C@@H]1C=C[NH+](Cc2ccc(Br)cc2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O	mol36488	N#CC1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O
0.409999996423721	QSARToolbox	1	0	N#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=[OH+],[NH+]#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O,N#C[C@@H]1C=C[NH+](Cc2ccc(F)cc2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O	mol36489	N#CC1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O
1.82000005245209	QSARToolbox	1	0	N#Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1,N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1,N#Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1,N#C[C@H]1C=CN(Cc2ccc(C#[NH+])cc2)C=C1C(N)=O	N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1	mol36490	N#Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1
0.680000007152557	QSARToolbox	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
1.75	QSARToolbox	1	0	N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=[OH+])=C2)c1,N#Cc1cccc(C[NH+]2C=C[C@@H](C#N)C(C(N)=O)=C2)c1,N#C[C@@H]1C=CN(Cc2cccc(C#[NH+])c2)C=C1C(N)=O,N#Cc1cccc(CN2C=C[C@@H](C#[NH+])C(C(N)=O)=C2)c1	N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=O)=C2)c1	mol36491	N#Cc1cccc(CN2C=CC(C#N)C(C(N)=O)=C2)c1
0.389999985694885	QSARToolbox	1	0	[NH+]#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O,N#C[C@@H]1C=C[NH+](Cc2ccccc2)C=C1C(N)=O,N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=[OH+]	N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O	mol36492	N#CC1C=CN(Cc2ccccc2)C=C1C(N)=O
7.32000017166138	QSARToolbox	1	0	NC(=O)C1=C[NH+]2CCC1CC2	NC(=O)C1=CN2CCC1CC2	mol14000	NC(=O)C1=CN2CCC1CC2
9.03999996185303	QSARToolbox	1	0	NC(=O)[C@@H]1CC2CC[NH+]1CC2	NC(=O)[C@@H]1CC2CCN1CC2	mol13999	NC(=O)C1CC2CCN1CC2
8.89999961853027	QSARToolbox	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
9.67000007629395	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.81999969482422	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
8.89000034332275	QSARToolbox	0	-1	NC(=O)C=C(O)c1ccccc1	NC(=O)C=C([O-])c1ccccc1,[NH-]C(=O)C=C(O)c1ccccc1	mol36493	NC(=O)C=C(O)c1ccccc1
8.22999954223633	QSARToolbox	0	-1	NC(=O)C=C([O-])c1cccc[nH+]1,NC(=O)C=C(O)c1ccccn1	NC(=O)C=C([O-])c1ccccn1,[NH-]C(=O)C=C(O)c1ccccn1	mol32733	NC(=O)C=C(O)c1ccccn1
8.01000022888184	QSARToolbox	0	-1	NC(=O)C=C(O)c1cccnc1,NC(=O)C=C([O-])c1ccc[nH+]c1	NC(=O)C=C([O-])c1cccnc1,[NH-]C(=O)C=C(O)c1cccnc1	mol32731	NC(=O)C=C(O)c1cccnc1
7.3600001335144	QSARToolbox	0	-1	NC(=O)C=C([O-])c1cc[nH+]cc1,NC(=O)C=C(O)c1ccncc1	NC(=O)C=C([O-])c1ccncc1,[NH-]C(=O)C=C(O)c1ccncc1	mol32732	NC(=O)C=C(O)c1ccncc1
3.41000008583069	QSARToolbox	2	1	NC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1	mol36494	NC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1
10.039999961853	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccccc1	[NH-]C(=O)CC(=O)c1ccccc1,NC(=O)[CH-]C(=O)c1ccccc1	mol26849	NC(=O)CC(=O)c1ccccc1
10.2700004577637	QSARToolbox	1	0	CN1CCC[NH+](C)c2cccc3cccc1c23	CN1CCCN(C)c2cccc3cccc1c23	mol15282	CN1CCCN(C)c2cccc3cccc1c23
11.4700002670288	QSARToolbox	-3	-4	CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH+](C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN([CH-]P(=O)(O)O)CC1	CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN([CH-]P(=O)([O-])O)CC1	mol36495	CN1CCCN(CP(=O)(O)O)CCN(C)CCCN(CP(=O)(O)O)CC1
10.8699998855591	QSARToolbox	-3	-4	CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH+](Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1	CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1	mol36496	CN1CCCN(CP(=O)(O)O)CCN(Cc2ccccc2)CCCN(CP(=O)(O)O)CC1
7.75	QSARToolbox	0	-1	CN1CCCN(CP(=O)(O)O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,CN1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1	CN1CCCN([CH-]P(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCCN(CP(=O)(O)O)CC1,CN1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN([CH-]P(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCNCCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCCN(CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1	mol36497	CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1
3.4300000667572	QSARToolbox	5	4	C[NH+]1CCC[NH+]2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2	CN1CCC[NH+]2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2,C[NH+]1CCCN2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2,CN1CC[NH+]2CCC[NH+](C)CCC[NH+](CC1)CC[NH+](C)CC2	mol36498	CN1CCCN2CCN(C)CCN(CCC1)CCN(C)CC2
10.75	QSARToolbox	1	0	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCC[NH2+]Cc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc([nH+]c5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CC[NH+]2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCC[NH+](C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4[nH+]3)C2)CCC1	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1	mol36499	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1
9.85999965667725	QSARToolbox	1	0	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)C[NH2+]CCC1,CN1CCCNCc2ccc3ccc4ccc([nH+]c4c3n2)CNCCC1,C[NH+]1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1	mol36500	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1
11.1999998092651	QSARToolbox	0	-1	CN1CCCNS1(=O)=O	CN1CCC[N-]S1(=O)=O	mol28304	CN1CCCNS1(=O)=O
6.44000005722046	QSARToolbox	4	3	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C1,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C1,CN1CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1	CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1	mol36502	CN1CCN(C)Cc2ccc(cc2)CN(C)CCN(C)CCN(C)Cc2ccc(cc2)CN(C)CC1
4.61999988555908	QSARToolbox	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
7.09999990463257	QSARToolbox	1	0	CC(=O)N1CC[NH+](C)CC1	CC(=O)N1CCN(C)CC1	mol12983	CC(=O)N1CCN(C)CC1
7.53999996185303	QSARToolbox	1	0	CN1CC[NH+](c2cccc3ccoc23)CC1,C[NH+]1CCN(c2cccc3ccoc23)CC1	CN1CCN(c2cccc3ccoc23)CC1	mol36503	CN1CCN(c2cccc3ccoc23)CC1
7.48000001907349	QSARToolbox	1	0	C[NH+]1CCN(c2ncccn2)CC1,CN1CCN(c2nccc[nH+]2)CC1,CN1CC[NH+](c2ncccn2)CC1	CN1CCN(c2ncccn2)CC1	mol24592	CN1CCN(c2ncccn2)CC1
11.3800001144409	QSARToolbox	-1	-2	CN1CCN(CC(=O)[O-])CCN(C)CC[NH+](CC(=O)[O-])CC1,CN1CCN(CC(=O)[O-])CC[NH+](C)CCN(CC(=O)[O-])CC1,CN1CCN(CC(=O)[O-])CCN(C)CCN(CC(=O)O)CC1	CN1CCN(CC(=O)[O-])CCN(C)CCN(CC(=O)[O-])CC1	mol36504	CN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
7.8600001335144	QSARToolbox	1	0	CN1CCN2CCCCCCC[NH+](CC1)CCN(C)CC2,CN1CCN2CCCCCCCN(CC1)CC[NH+](C)CC2	CN1CCN2CCCCCCCN(CC1)CCN(C)CC2	mol36505	CN1CCN2CCCCCCCN(CC1)CCN(C)CC2
7.80000019073486	QSARToolbox	2	1	C[NH+]1CCN2CCCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCCC[NH+](CC1)CC[NH+](C)CC2,CN1CC[NH+]2CCCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCCC[NH+](CC1)CCN(C)CC2	mol36506	CN1CCN2CCCCN(CC1)CCN(C)CC2
11.210000038147	QSARToolbox	1	0	CN1CCN2CCCOCCC[NH+](CC1)CCN(C)CC2,CN1CCN2CCCOCCCN(CC1)CC[NH+](C)CC2	CN1CCN2CCCOCCCN(CC1)CCN(C)CC2	mol36507	CN1CCN2CCCOCCCN(CC1)CCN(C)CC2
10.7700004577637	QSARToolbox	0	-1	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=[NH+]/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CC[NH+](C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/[NH+]=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	mol36508	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2
11.1700000762939	QSARToolbox	-1	-2	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/[NH+]=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CC[NH+](C)CC2,CN1CCN2CCc3cc(/N=[NH+]/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	mol36509	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc(c3O)CCN(CC1)CCN(C)CC2
11.6700000762939	QSARToolbox	0	-1	CN1CCN2CCc3cccc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cccc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cccc(c3[O-])CCN(CC1)CC[NH+](C)CC2	CN1CCN2CCc3cccc(c3[O-])CCN(CC1)CCN(C)CC2	mol36510	CN1CCN2CCc3cccc(c3O)CCN(CC1)CCN(C)CC2
3.11999988555908	QSARToolbox	4	3	C[NH+]1CC[NH+]2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1	CN1CC[NH+]2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1,C[NH+]1CCN2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1	mol36511	CN1CCN2CCN(C)Cc3cc(cc(c3)CN(C)CC2)C1
11.2799997329712	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2	mol36512	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2
8.39000034332275	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2	mol36512	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2
11.5200004577637	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2	mol36513	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2
8.76000022888184	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2	mol36513	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2
10.3900003433228	QSARToolbox	0	-1	CN1CCNS1(=O)=O	CN1CC[N-]S1(=O)=O	mol28299	CN1CCNS1(=O)=O
10.9700002670288	QSARToolbox	1	0	CN1CCOCCN(C)CC[NH+](C)CC1,CN1CCOCC[NH+](C)CCN(C)CC1	CN1CCOCCN(C)CCN(C)CC1	mol36514	CN1CCOCCN(C)CCN(C)CC1
8.28999996185303	QSARToolbox	2	1	CN1CC[NH+](C)CCOCC[NH+](C)CC1,CN1CCOCC[NH+](C)CC[NH+](C)CC1	CN1CCOCCN(C)CC[NH+](C)CC1,CN1CCOCC[NH+](C)CCN(C)CC1	mol36514	CN1CCOCCN(C)CCN(C)CC1
6.90000009536743	QSARToolbox	3	2	C[NH+]1CCOCC[NH2+]CCOCC[NH+](C)CCOCC1	CN1CCOCC[NH2+]CCOCC[NH+](C)CCOCC1,C[NH+]1CCOCCNCCOCC[NH+](C)CCOCC1	mol36515	CN1CCOCCNCCOCCN(C)CCOCC1
6.03000020980835	QSARToolbox	2	1	C[NH+]1CCSCC[NH+](C)CCSCC1	CN1CCSCC[NH+](C)CCSCC1	mol36516	CN1CCSCCN(C)CCSCC1
6.8899998664856	QSARToolbox	1	0	C[NH+]1CCSCCSCCCSCCSCC1	CN1CCSCCSCCCSCCSCC1	mol36517	CN1CCSCCSCCCSCCSCC1
2.54999995231628	QSARToolbox	2	1	C[NH+]1CCn2c([nH+]c3ccccc32)C1	C[NH+]1CCn2c(nc3ccccc32)C1,CN1CCn2c([nH+]c3ccccc32)C1	mol15118	CN1CCn2c(nc3ccccc32)C1
4.5	QSARToolbox	1	0	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=[NH+]2,Cc1cc2c(cc1C)N(C)C1=[NH+]CN(C)C(=O)C1=N2,Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=[OH+])C1=N2	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2	mol36518	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2
1.50999999046326	QSARToolbox	1	0	CN1CSC[C@H]1C(O)=[OH+],C[NH+]1CSC[C@H]1C(=O)O	C[NH+]1CSC[C@H]1C(=O)[O-],CN1CSC[C@H]1C(=O)O	mol36519	CN1CSC[C@H]1C(=O)O
11.25	QSARToolbox	0	-1	CN1Cc2[nH]cnc2N(C)C1=O	CN1Cc2[n-]cnc2N(C)C1=O	mol12767	CN1Cc2[nH]cnc2N(C)C1=O
6.40000009536743	QSARToolbox	1	0	C[NH+]1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4,CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H]([OH2+])Cc3cc4c(cc3[C@@H]21)OCO4	CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4	mol36520	CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
10.8500003814697	QSARToolbox	0	-1	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2,C[NH+]1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	CN1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	mol36521	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
10.0500001907349	QSARToolbox	0	-1	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2,C[NH+]1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	CN1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	mol36521	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
9.69999980926514	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]([O-])C2	mol31827	CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2
11.1199998855591	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
10.2700004577637	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.2200002670288	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
9.26000022888184	QSARToolbox	0	-1	CN1c2ccccc2[NH2+]c2c([O-])cccc21,CN1c2ccccc2Nc2c(O)cccc21,C[NH+]1c2ccccc2Nc2c([O-])cccc21	CN1c2ccccc2Nc2c([O-])cccc21	mol14498	CN1c2ccccc2Nc2c(O)cccc21
1.0	QSARToolbox	1	0	C[NH+]1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2[NH2+]c2ccc(O)cc21	CN1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2Nc2ccc([O-])cc21	mol14500	CN1c2ccccc2Nc2ccc(O)cc21
9.10000038146973	QSARToolbox	1	0	C[NH+]=C(N(C)C)N(C)C(C)=O	CN=C(N(C)C)N(C)C(C)=O	mol8796	CN=C(N(C)C)N(C)C(C)=O
8.80000019073486	QSARToolbox	0	-1	CN=C(N)S[C@@H]1C(=O)N(c2ccccc2)N=C1C	CN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CN=C([NH-])S[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol36522	CN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
7.0	QSARToolbox	1	0	C[NH+]=C1C(C)(C)c2ccccc2C1(C)C	CN=C1C(C)(C)c2ccccc2C1(C)C	mol15748	CN=C1C(C)(C)c2ccccc2C1(C)C
3.65000009536743	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CC1	C[N-]C(=O)C1=C(C(=O)O)CC1,CNC(=O)C1=C(C(=O)[O-])CC1	mol36523	CNC(=O)C1=C(C(=O)O)CC1
4.19999980926514	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CCC1	C[N-]C(=O)C1=C(C(=O)O)CCC1,CNC(=O)C1=C(C(=O)[O-])CCC1	mol36524	CNC(=O)C1=C(C(=O)O)CCC1
3.5	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CCCC1	CNC(=O)C1=C(C(=O)[O-])CCCC1,C[N-]C(=O)C1=C(C(=O)O)CCCC1	mol36525	CNC(=O)C1=C(C(=O)O)CCCC1
8.80000019073486	QSARToolbox	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
6.69000005722046	QSARToolbox	1	0	CNC(=O)C=C(c1ccc2nc([NH3+])n(C(C)C)c2c1)c1cccc(F)c1F,CNC(=O)C=C(c1ccc2[nH+]c(N)n(C(C)C)c2c1)c1cccc(F)c1F	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F	mol15599	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F
6.69999980926514	QSARToolbox	1	0	CNC(=O)C=C(c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F,CNC(=O)C=C(c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F,CNC(=[OH+])C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	mol32680	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F
3.41000008583069	QSARToolbox	1	0	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N(C)C)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N(C)C)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1	mol36526	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1
3.41000008583069	QSARToolbox	2	1	CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1	mol36527	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1
3.41000008583069	QSARToolbox	2	1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	mol36528	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1
9.48999977111816	QSARToolbox	0	-1	CNC(=O)CCCCCCCCC(=O)NO	CNC(=O)CCCCCCCCC(=O)N[O-],CNC(=O)CCCCCCCCC(=O)[N-]O,C[N-]C(=O)CCCCCCCCC(=O)NO	mol36529	CNC(=O)CCCCCCCCC(=O)NO
8.05000019073486	QSARToolbox	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
2.8199999332428	QSARToolbox	0	-1	CNC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	CNC(=O)NN(C(=O)NC)[C-]([N+](=O)[O-])[N+](=O)[O-],C[N-]C(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],C[N-]C(=O)N(NC(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],CNC(=O)[N-]N(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	mol36530	CNC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]
10.039999961853	QSARToolbox	0	-1	CNC(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)Nc1c[n+](O)cc(-c2ccccc2)[n+]1[O-],CNC(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1O,CNC(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-]	CNC(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1[O-]	mol36531	CNC(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-]
5.30000019073486	QSARToolbox	-1	-2	C[N-]C(=O)OP(=O)(O)O,CNC(=O)OP(=O)([O-])O	C[N-]C(=O)OP(=O)([O-])O,CNC(=O)OP(=O)([O-])[O-]	mol36532	CNC(=O)OP(=O)(O)O
13.6499996185303	QSARToolbox	0	-1	CNC(=O)Oc1cccc(OC(=O)NC)c1	C[N-]C(=O)Oc1cccc(OC(=O)NC)c1	mol36533	CNC(=O)Oc1cccc(OC(=O)NC)c1
3.59999990463257	QSARToolbox	0	-1	CNC(=O)/C=C(\C(=O)O)C(C)C	CNC(=O)/C=C(\C(=O)[O-])C(C)C,C[N-]C(=O)/C=C(\C(=O)O)C(C)C	mol36534	CNC(=O)/C=C(\C(=O)O)C(C)C
4.0	QSARToolbox	0	-1	CNC(=O)/C=C\C(=O)O	CNC(=O)/C=C\C(=O)[O-]	mol13521	CNC(=O)/C=C\C(=O)O
5.6399998664856	QSARToolbox	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	mol19309	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1
7.32999992370606	QSARToolbox	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)cc2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1	mol19314	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1
5.96999979019165	QSARToolbox	1	0	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,CNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19479	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
6.03999996185303	QSARToolbox	2	1	CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,CNC(=[OH+])c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1	CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	mol36535	CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
5.67000007629395	QSARToolbox	2	1	CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	mol36536	CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
2.40000009536743	QSARToolbox	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
8.53999996185303	QSARToolbox	0	-1	CNC(=[SH+])N(C)/N=C/c1c(CO)cnc(C)c1[O-],CNC(=S)N(C)/[NH+]=C/c1c(CO)cnc(C)c1[O-],CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1O,CNC(=[SH+])N(C)/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)N(C)/N=C/c1c(CO)c[nH+]c(C)c1[O-]	CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N(C)/N=C/c1c(CO)cnc(C)c1O,CNC(=S)N(C)/N=C/c1c(C[O-])cnc(C)c1O,CNC(=[SH+])N(C)/N=C/c1c(C[O-])cnc(C)c1[O-]	mol36537	CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1O
11.6700000762939	QSARToolbox	-2	-3	C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O,C[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-],CNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O	C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-]	mol36538	CNC(=S)N/N=C/c1c(CO)cnc(C)c1O
9.89999961853027	QSARToolbox	0	-1	C[NH2+][C@@H](C(=O)[O-])C(C)C,CN[C@@H](C(=O)O)C(C)C	CN[C@@H](C(=O)[O-])C(C)C	mol13513	CNC(C(=O)O)C(C)C
7.94999980926514	QSARToolbox	1	0	C[NH2+][C@@H](C)C(N)=O,CN[C@@H](C)C(N)=[OH+]	CN[C@@H](C)C(N)=O	mol36539	CNC(C)C(N)=O
9.11999988555908	QSARToolbox	1	0	C[NH2+]C(CO)CO	CNC(CO)CO	mol15982	CNC(CO)CO
2.34999990463257	QSARToolbox	0	-1	CNC(=NC#N)NC#N	C[N-]C(=NC#N)NC#N,CNC(=NC#N)[N-]C#N	mol36540	CNC(=NC#N)NC#N
0.620000004768372	QSARToolbox	2	1	CNC1=[NH+]C(=[OH+])C(=O)N1,CNC1=NC(=[OH+])C(=[OH+])N1,CNC1=[NH+]C(=O)C(=[OH+])N1	CNC1=[NH+]C(=O)C(=O)N1,CNC1=NC(=[OH+])C(=O)N1,CNC1=NC(=O)C(=[OH+])N1	mol36541	CNC1=NC(=O)C(=O)N1
8.85999965667725	QSARToolbox	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.81999969482422	QSARToolbox	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.35000038146973	QSARToolbox	1	0	CNCC(=O)NCC(=[OH+])OC,C[NH2+]CC(=O)NCC(=O)OC,CNCC(=[OH+])NCC(=O)OC	CNCC(=O)NCC(=O)OC	mol36542	CNCC(=O)NCC(=O)OC
6.76999998092651	QSARToolbox	2	1	C[NH2+]CC(=O)NCCc1c[nH]c[nH+]1	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	mol13865	CNCC(=O)NCCc1c[nH]cn1
8.28999996185303	QSARToolbox	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
6.21999979019165	QSARToolbox	1	0	C[NH2+]CC(F)(F)C(F)F	CNCC(F)(F)C(F)F	mol36543	CNCC(F)(F)C(F)F
8.35000038146973	QSARToolbox	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.3100004196167	QSARToolbox	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
3.59999990463257	QSARToolbox	2	1	C[NH2+]CCC(=[NH2+])NO	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	mol5847	CNCCC(=N)NO
8.60999965667725	QSARToolbox	1	0	CNCCCNC(=O)C=[NH+]O,CNCCCNC(=[OH+])C=NO,C[NH2+]CCCNC(=O)C=NO	CNCCCNC(=O)C=NO,C[NH2+]CCCNC(=O)C=N[O-]	mol32410	CNCCCNC(=O)C=NO
6.19999980926514	QSARToolbox	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
3.38000011444092	QSARToolbox	3	2	C[NH2+]CC[NH+](C)CC[NH3+]	C[NH2+]CC[NH+](C)CCN,CNCC[NH+](C)CC[NH3+],C[NH2+]CCN(C)CC[NH3+]	mol13522	CNCCN(C)CCN
4.6399998664856	QSARToolbox	3	2	C[NH2+]CC[NH2+]CC[NH3+]	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	mol12511	CNCCNCCN
5.6100001335144	QSARToolbox	2	1	C[NH2+]CCNCc1cccc[nH+]1,CNCC[NH2+]Cc1cccc[nH+]1,C[NH2+]CC[NH2+]Cc1ccccn1	C[NH2+]CCNCc1ccccn1,CNCC[NH2+]Cc1ccccn1,CNCCNCc1cccc[nH+]1	mol36544	CNCCNCc1ccccn1
8.96000003814697	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]C	C=C(C)C(=O)OCCNC	mol13122	C=C(C)C(=O)OCCNC
4.63000011444092	QSARToolbox	0	-1	CNCCSP(=O)(O)O	""	mol36545	CNCCSP(=O)(O)O
4.53000020980835	QSARToolbox	1	0	CNCc1cc(O)[nH+]o1,CNCc1cc([OH2+])no1,C[NH2+]Cc1cc(O)no1	CNCc1cc(O)no1,C[NH2+]Cc1cc([O-])no1	mol36546	CNCc1cc(O)no1
5.40000009536743	QSARToolbox	1	0	CNCc1cc([OH2+])ns1,CNCc1cc(O)[nH+]s1,C[NH2+]Cc1cc(O)ns1	C[NH2+]Cc1cc([O-])ns1,CNCc1cc(O)ns1	mol36547	CNCc1cc(O)ns1
9.71000003814697	QSARToolbox	1	0	CNCc1ccc2ccc3ccc(CNC)[nH+]c3c2n1,CNCc1ccc2ccc3ccc(C[NH2+]C)nc3c2n1	CNCc1ccc2ccc3ccc(CNC)nc3c2n1	mol36548	CNCc1ccc2ccc3ccc(CNC)nc3c2n1
10.25	QSARToolbox	0	-1	CNNC(=O)c1nc2ccccc2s1	CN[N-]C(=O)c1nc2ccccc2s1	mol36549	CNNC(=O)c1nc2ccccc2s1
5.94999980926514	QSARToolbox	2	1	C[NH2+][NH2+]C1CCN(C)CC1,CN[NH2+]C1CC[NH+](C)CC1,C[NH2+]NC1CC[NH+](C)CC1	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	mol5810	CNNC1CCN(C)CC1
6.19999980926514	QSARToolbox	2	1	C[NH2+][NH2+]C1CCN(C(C)C)CC1,CN[NH2+]C1CC[NH+](C(C)C)CC1,C[NH2+]NC1CC[NH+](C(C)C)CC1	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
7.55999994277954	QSARToolbox	0	-1	CNS(=O)(=O)C(F)(F)F	C[N-]S(=O)(=O)C(F)(F)F	mol13515	CNS(=O)(=O)C(F)(F)F
9.43000030517578	QSARToolbox	1	0	""	CN[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C	mol36551	CN[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
6.82499980926514	QSARToolbox	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
8.10000038146973	QSARToolbox	0	-1	CN/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1	CN/C(=N\[N+](=O)[O-])[N-]/N=C/c1ccccc1,C[N-]/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1	mol36553	CN/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1
7.19999980926514	QSARToolbox	1	0	CNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15567	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
4.21999979019165	QSARToolbox	2	1	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12	mol18081	CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
1.36000001430511	QSARToolbox	1	0	CNc1ccc(C2(c3ccc([NH2+]C)cc3)OS(=O)(=O)c3ccccc32)cc1	CNc1ccc(C2(c3ccc(NC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol36554	CNc1ccc(C2(c3ccc(NC)cc3)OS(=O)(=O)c3ccccc32)cc1
2.95000004768372	QSARToolbox	1	0	CNc1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH2+]c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,CNc1ccc(N=[NH+]c2ccc(O)cc2)cc1,CNc1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH2+]c1ccc(N=Nc2ccc(O)cc2)cc1,C[NH2+]c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	CNc1ccc(N=Nc2ccc(O)cc2)cc1,CNc1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH2+]c1ccc(N=Nc2ccc([O-])cc2)cc1,CNc1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol36555	CNc1ccc(N=Nc2ccc(O)cc2)cc1
6.63000011444092	QSARToolbox	0	-1	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1	CNc1ccc(S(=O)(=O)[N-]c2nc(C)cs2)cc1	mol14981	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1
3.65000009536743	QSARToolbox	0	-1	CNc1cccc(S(=O)(=O)O)c1,C[NH2+]c1cccc(S(=O)(=O)[O-])c1	CNc1cccc(S(=O)(=O)[O-])c1	mol36556	CNc1cccc(S(=O)(=O)O)c1
2.74000000953674	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
2.58999991416931	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
2.45000004768372	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
6.59999990463257	QSARToolbox	1	0	CNc1ccncc1C(=[OH+])OC,CNc1cc[nH+]cc1C(=O)OC,C[NH2+]c1ccncc1C(=O)OC	CNc1ccncc1C(=O)OC	mol36558	CNc1ccncc1C(=O)OC
9.19999980926514	QSARToolbox	0	-1	CNc1cc[nH+]cc1C(=O)[O-],CNc1ccncc1C(=O)O,C[NH2+]c1ccncc1C(=O)[O-]	C[N-]c1ccncc1C(=O)O,CNc1ccncc1C(=O)[O-]	mol36559	CNc1ccncc1C(=O)O
6.11999988555908	QSARToolbox	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
0.800000011920929	QSARToolbox	1	0	C[NH2+]c1ccsc1	CNc1ccsc1	mol36560	CNc1ccsc1
4.09999990463257	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.69999980926514	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
5.55999994277954	QSARToolbox	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.0	QSARToolbox	1	0	CNc1nc(C)[nH+]c2c1cnn2C,CNc1nc(C)nc2c1c[nH+]n2C,CNc1[nH+]c(C)nc2c1cnn2C,C[NH2+]c1nc(C)nc2c1cnn2C	CNc1nc(C)nc2c1cnn2C	mol4944	CNc1nc(C)nc2c1cnn2C
5.07999992370606	QSARToolbox	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
6.07999992370606	QSARToolbox	1	0	CNc1nc([NH2+]C)nc2[nH]ncc12,CNc1nc(NC)c2c[nH+][nH]c2n1,CNc1nc(NC)c2cn[nH]c2[nH+]1,CNc1nc([NH2+]C)c2cn[nH]c2n1,CNc1nc2[nH]ncc2c(NC)[nH+]1	CNc1nc(NC)c2cn[nH]c2n1	mol4934	CNc1nc(NC)c2cn[nH]c2n1
2.25	QSARToolbox	2	1	CNc1nc(NC)c2nc([NH2+]C)nc([NH2+]C)c2n1,CNc1nc2c(NC)[nH+]c(NC)nc2c(NC)[nH+]1,CNc1nc(NC)c2[nH+]c([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc(NC)[nH+]c([NH2+]C)c2n1,CNc1nc([NH2+]C)nc2c(NC)nc([NH2+]C)nc12,CNc1nc2c(NC)nc([NH2+]C)nc2c(NC)[nH+]1,CNc1nc([NH2+]C)c2nc([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc([NH2+]C)[nH+]c(NC)c2n1,CNc1nc(NC)c2[nH+]c(NC)[nH+]c(NC)c2n1,CNc1nc([NH2+]C)c2nc(NC)nc([NH2+]C)c2n1,CNc1nc(NC)c2[nH+]c(NC)nc(NC)c2[nH+]1,CNc1nc2c(NC)nc(NC)[nH+]c2c(NC)[nH+]1,CNc1nc([NH2+]C)c2[nH+]c(NC)nc(NC)c2n1,CNc1nc(NC)c2nc([NH2+]C)nc(NC)c2[nH+]1,CNc1nc(NC)c2[nH+]c(NC)nc([NH2+]C)c2n1,CNc1nc([NH2+]C)c2nc(NC)[nH+]c(NC)c2n1	CNc1nc(NC)c2nc([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc(NC)[nH+]c(NC)c2n1,CNc1nc([NH2+]C)c2nc(NC)nc(NC)c2n1,CNc1nc(NC)c2[nH+]c(NC)nc(NC)c2n1	mol36561	CNc1nc(NC)c2nc(NC)nc(NC)c2n1
3.60999989509583	QSARToolbox	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
2.32999992370605	QSARToolbox	2	1	C[NH2+]c1[nH+]c(-c2ccccn2)cs1,CNc1[nH+]c(-c2cccc[nH+]2)cs1,C[NH2+]c1nc(-c2cccc[nH+]2)cs1	CNc1[nH+]c(-c2ccccn2)cs1,C[NH2+]c1nc(-c2ccccn2)cs1,CNc1nc(-c2cccc[nH+]2)cs1	mol36562	CNc1nc(-c2ccccn2)cs1
1.3400000333786	QSARToolbox	2	1	C[NH2+]c1nc(-c2ccc[nH+]c2)cs1,C[NH2+]c1[nH+]c(-c2cccnc2)cs1,CNc1[nH+]c(-c2ccc[nH+]c2)cs1	CNc1nc(-c2ccc[nH+]c2)cs1,CNc1[nH+]c(-c2cccnc2)cs1,C[NH2+]c1nc(-c2cccnc2)cs1	mol36563	CNc1nc(-c2cccnc2)cs1
1.12999999523163	QSARToolbox	2	1	C[NH2+]c1nc(-c2cc[nH+]cc2)cs1,CNc1[nH+]c(-c2cc[nH+]cc2)cs1,C[NH2+]c1[nH+]c(-c2ccncc2)cs1	CNc1[nH+]c(-c2ccncc2)cs1,C[NH2+]c1nc(-c2ccncc2)cs1,CNc1nc(-c2cc[nH+]cc2)cs1	mol36564	CNc1nc(-c2ccncc2)cs1
4.78000020980835	QSARToolbox	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
3.61999988555908	QSARToolbox	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.8199999332428	QSARToolbox	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
5.3600001335144	QSARToolbox	1	0	C[NH2+]c1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1[nH+]ccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)[nH+]c12	CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12	mol15024	CNc1nccn2cc(-c3ccc([S+](C)[O-])cc3OC)nc12
4.53000020980835	QSARToolbox	1	0	CNc1ncnc2[nH][nH+]cc12,CNc1[nH+]cnc2[nH]ncc12,CNc1nc[nH+]c2[nH]ncc12,C[NH2+]c1ncnc2[nH]ncc12	CNc1ncnc2[nH]ncc12	mol4955	CNc1ncnc2[nH]ncc12
4.23999977111816	QSARToolbox	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
3.88000011444092	QSARToolbox	-1	-2	CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1[O-],CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1[O-],CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1[O-],CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol36565	CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.17999982833862	QSARToolbox	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
9.98999977111816	QSARToolbox	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
6.05999994277954	QSARToolbox	0	-1	CNc1nnn[nH]1	CNc1nnn[n-]1	mol16041	CNc1nnn[nH]1
6.32999992370606	QSARToolbox	0	-1	COC(=O)C(=C(C)C)C(C(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(=C(C)C)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36566	COC(=O)C(=C(C)C)C(C(=O)O)=C(c1ccccc1)c1ccccc1
6.32999992370606	QSARToolbox	0	-1	COC(=O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(=C1CCCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36569	COC(=O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
6.23999977111816	QSARToolbox	0	-1	COC(=O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	COC(=O)C(C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	mol36570	COC(=O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
6.17999982833862	QSARToolbox	1	0	COC(=O)C(C)(C)c1c[nH]c(CO)[nH+]1	COC(=O)C(C)(C)c1c[nH]c(CO)n1	mol13242	COC(=O)C(C)(C)c1c[nH]c(CO)n1
8.05000019073486	QSARToolbox	1	0	COC(=O)[C@@H](C)[NH2+][C@@H]([O-])c1cc[nH+]cc1,COC(=O)[C@@H](C)N[C@@H](O)c1cc[nH+]cc1,COC(=[OH+])[C@@H](C)N[C@@H](O)c1ccncc1,COC(=O)[C@@H](C)[NH2+][C@@H](O)c1ccncc1	COC(=O)[C@@H](C)N[C@@H](O)c1ccncc1,COC(=O)[C@@H](C)N[C@@H]([O-])c1cc[nH+]cc1,COC(=O)[C@@H](C)[NH2+][C@@H]([O-])c1ccncc1	mol36571	COC(=O)C(C)NC(O)c1ccncc1
4.67000007629395	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.65999984741211	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1
4.48999977111816	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.46999979019165	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
5.8899998664856	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36572	COC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1
4.65999984741211	QSARToolbox	0	-1	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCC(=O)[O-])(c1ccccc1)c1ccccc1	mol2257	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1
4.84000015258789	QSARToolbox	0	-1	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33069	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1
4.96999979019165	QSARToolbox	0	-1	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33071	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1
5.07999992370606	QSARToolbox	0	-1	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33073	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1
5.80000019073486	QSARToolbox	0	-1	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33073	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1
5.32999992370606	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])COP(=O)([O-])O,COC(=O)[C@@H](N)COP(=O)(O)O	COC(=O)[C@@H](N)COP(=O)([O-])O,COC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-]	mol36573	COC(=O)C(N)COP(=O)(O)O
7.15000009536743	QSARToolbox	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.40999984741211	QSARToolbox	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
12.3999996185303	QSARToolbox	0	-1	COC(=O)C(OO)(c1ccccc1)c1ccccc1	COC(=O)C(O[O-])(c1ccccc1)c1ccccc1	mol31382	COC(=O)C(OO)(c1ccccc1)c1ccccc1
7.25299978256226	QSARToolbox	0	-1	COC(=O)/C(C#N)=C/c1ccc(O)cc1,COC(=O)/C(C#[NH+])=C/c1ccc([O-])cc1	COC(=O)/C(C#N)=C/c1ccc([O-])cc1	mol36574	COC(=O)/C(C#N)=C/c1ccc(O)cc1
8.86999988555908	QSARToolbox	0	-1	COC(=O)/C(=N/O)c1ccccc1	COC(=O)/C(=N/[O-])c1ccccc1	mol31585	COC(=O)/C(=N/O)c1ccccc1
5.94000005722046	QSARToolbox	0	-1	COC(=O)/C1=C(\C(=O)OC)N(C)C[C@H](C)c2[nH]c(C(=O)C(F)(F)F)cc2[C@@H]1C	COC(=O)/C1=C(\C(=O)OC)N(C)C[C@H](C)c2[n-]c(C(=O)C(F)(F)F)cc2[C@@H]1C	mol36575	COC(=O)/C1=C(\C(=O)OC)N(C)CC(C)c2[nH]c(C(=O)C(F)(F)F)cc2C1C
8.44999980926514	QSARToolbox	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
9.39999961853027	QSARToolbox	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.47999954223633	QSARToolbox	0	-1	COC(=O)C=C(C)O	COC(=O)C=C(C)[O-]	mol12452	COC(=O)C=C(C)O
9.1899995803833	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccccc1	COC(=O)C=C([O-])c1ccccc1	mol36578	COC(=O)C=C(O)c1ccccc1
8.32999992370606	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccccn1,COC(=O)C=C([O-])c1cccc[nH+]1	COC(=O)C=C([O-])c1ccccn1	mol36579	COC(=O)C=C(O)c1ccccn1
8.15999984741211	QSARToolbox	0	-1	COC(=O)C=C([O-])c1ccc[nH+]c1,COC(=O)C=C(O)c1cccnc1	COC(=O)C=C([O-])c1cccnc1	mol36580	COC(=O)C=C(O)c1cccnc1
7.51000022888184	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccncc1,COC(=O)C=C([O-])c1cc[nH+]cc1	COC(=O)C=C([O-])c1ccncc1	mol32485	COC(=O)C=C(O)c1ccncc1
11.5500001907349	QSARToolbox	-1	-2	COC(=O)CC(=NO)C(C)=N[O-],COC(=O)CC(=N[O-])C(C)=NO	COC(=O)CC(=N[O-])C(C)=N[O-]	mol12870	COC(=O)CC(=NO)C(C)=NO
8.39999961853027	QSARToolbox	0	-1	COC(=O)CC(=O)c1ccccn1	COC(=O)[CH-]C(=O)c1ccccn1	mol26876	COC(=O)CC(=O)c1ccccn1
8.23999977111816	QSARToolbox	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
3.90000009536743	QSARToolbox	0	-1	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1337	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.05000019073486	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.59999990463257	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.48000001907349	QSARToolbox	0	-1	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol33075	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
2.74000000953674	QSARToolbox	1	0	COC(=O)C[C@H](NCCO)C(O)=[OH+],COC(=O)C[C@H](NCC[OH2+])C(=O)O,COC(=[OH+])C[C@H](NCCO)C(=O)O,COC(=O)C[C@H]([NH2+]CCO)C(=O)O	COC(=O)C[C@H](NCCO)C(=O)O,COC(=O)C[C@H]([NH2+]CCO)C(=O)[O-]	mol36581	COC(=O)CC(NCCO)C(=O)O
4.0	QSARToolbox	0	-1	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1338	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
4.26000022888184	QSARToolbox	0	-1	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33070	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33072	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.5	QSARToolbox	0	-1	COC(=O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33074	COC(=O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
8.14999961853027	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	mol36582	COC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1
8.22999954223633	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccccn1	[NH-]C(=O)CC(=O)c1ccccn1,NC(=O)[CH-]C(=O)c1ccccn1	mol12593	NC(=O)CC(=O)c1ccccn1
8.60999965667725	QSARToolbox	0	-1	NC(=O)CC(=O)c1cccnc1	[NH-]C(=O)CC(=O)c1cccnc1,NC(=O)[CH-]C(=O)c1cccnc1	mol12589	NC(=O)CC(=O)c1cccnc1
7.90999984741211	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccncc1	[NH-]C(=O)CC(=O)c1ccncc1,NC(=O)[CH-]C(=O)c1ccncc1	mol12591	NC(=O)CC(=O)c1ccncc1
6.46000003814697	QSARToolbox	0	-1	N#CCC[NH2+][C@H](CC(N)=O)C(=O)[O-],N#CCCN[C@H](CC(N)=O)C(=O)O	N#CCCN[C@H](CC(N)=O)C(=O)[O-]	mol13713	N#CCCNC(CC(N)=O)C(=O)O
9.48999977111816	QSARToolbox	0	-1	NC(=O)CCCCCCCCC(=O)NO	NC(=O)CCCCCCCCC(=O)N[O-]	mol14281	NC(=O)CCCCCCCCC(=O)NO
5.73000001907349	QSARToolbox	1	0	NC(=O)CCCCc1cccc[nH+]1	NC(=O)CCCCc1ccccn1	mol13887	NC(=O)CCCCc1ccccn1
5.59999990463257	QSARToolbox	1	0	NC(=O)CCCCc1ccc[nH+]c1	NC(=O)CCCCc1cccnc1	mol13889	NC(=O)CCCCc1cccnc1
5.92000007629395	QSARToolbox	1	0	NC(=O)CCCCc1cc[nH+]cc1	NC(=O)CCCCc1ccncc1	mol13888	NC(=O)CCCCc1ccncc1
5.48000001907349	QSARToolbox	1	0	NC(=O)CCCc1cccc[nH+]1	NC(=O)CCCc1ccccn1	mol12615	NC(=O)CCCc1ccccn1
5.32999992370606	QSARToolbox	1	0	NC(=O)CCCc1ccc[nH+]c1	NC(=O)CCCc1cccnc1	mol12611	NC(=O)CCCc1cccnc1
5.6399998664856	QSARToolbox	1	0	NC(=O)CCCc1cc[nH+]cc1	NC(=O)CCCc1ccncc1	mol12613	NC(=O)CCCc1ccncc1
4.48999977111816	QSARToolbox	3	2	NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+],NC(=[OH+])CCN[C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+]	NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=O,NC(=[OH+])CCN[C@H]1CCCC[C@@H]1NCCC(N)=[OH+],NC(=O)CCN[C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+],NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1NCCC(N)=[OH+]	mol36583	NC(=O)CCN[C@H]1CCCC[C@@H]1NCCC(N)=O
5.09000015258789	QSARToolbox	1	0	NC(=O)CCc1cccc[nH+]1	NC(=O)CCc1ccccn1	mol14170	NC(=O)CCc1ccccn1
5.21000003814697	QSARToolbox	1	0	NC(=O)CCc1ccc[nH+]c1	NC(=O)CCc1cccnc1	mol14166	NC(=O)CCc1cccnc1
5.57999992370606	QSARToolbox	1	0	NC(=O)CCc1cc[nH+]cc1	NC(=O)CCc1ccncc1	mol14169	NC(=O)CCc1ccncc1
6.32999992370606	QSARToolbox	2	1	NC(=O)C[NH2+]CCC[NH2+]CC(N)=O	NC(=O)CNCCC[NH2+]CC(N)=O	mol13689	NC(=O)CNCCCNCC(N)=O
4.71999979019165	QSARToolbox	1	0	NC(=O)Cc1ccc[nH+]c1	NC(=O)Cc1cccnc1	mol12994	NC(=O)Cc1cccnc1
5.07999992370606	QSARToolbox	1	0	NC(=O)Cc1cc[nH+]cc1	NC(=O)Cc1ccncc1	mol12990	NC(=O)Cc1ccncc1
3.63000011444092	QSARToolbox	0	-1	NC(=O)N(CC(=O)O)c1ccc(Cl)cc1	NC(=O)N(CC(=O)[O-])c1ccc(Cl)cc1,[NH-]C(=O)N(CC(=O)O)c1ccc(Cl)cc1	mol36584	NC(=O)N(CC(=O)O)c1ccc(Cl)cc1
3.75999999046326	QSARToolbox	0	-1	NC(=O)N(CC(=O)O)c1ccccc1	[NH-]C(=O)N(CC(=O)O)c1ccccc1,NC(=O)N(CC(=O)[O-])c1ccccc1	mol36585	NC(=O)N(CC(=O)O)c1ccccc1
3.44000005722046	QSARToolbox	1	0	NC(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,NC(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	NC(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29357	NC(=O)NC(Cc1ccccc1)C(=O)O
4.5	QSARToolbox	0	-1	NC(=O)NN=C(CS)C(=O)O,NC(=O)N[NH+]=C(C[S-])C(=O)O,NC(=O)NN=C(C[S-])C(O)=[OH+],NC(=O)N[NH+]=C(CS)C(=O)[O-],NC(=[OH+])NN=C(C[S-])C(=O)O	[NH-]C(=O)NN=C(CS)C(=O)O,NC(=O)[N-]N=C(CS)C(=O)O,NC(=O)N[NH+]=C(C[S-])C(=O)[O-],NC(=O)NN=C(CS)C(=O)[O-],NC(=O)NN=C(C[S-])C(=O)O	mol36586	NC(=O)NN=C(CS)C(=O)O
2.59999990463257	QSARToolbox	0	-1	NC(=O)NOCC(=O)O	NC(=O)NOCC(=O)[O-]	mol13490	NC(=O)NOCC(=O)O
14.0	QSARToolbox	0	-1	NC(=O)Nc1ccc([N+](=O)[O-])cc1	[NH-]C(=O)Nc1ccc([N+](=O)[O-])cc1,NC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol13967	NC(=O)Nc1ccc([N+](=O)[O-])cc1
3.0	QSARToolbox	0	-1	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)[O-],[NH-]C(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O,NC(=O)[C@@H]1CC(=O)[N-][C@H]1C(=O)O	mol36587	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O
8.60999965667725	QSARToolbox	0	-1	NC(=O)/C=C/c1ccc(O)cc1	NC(=O)/C=C/c1ccc([O-])cc1,[NH-]C(=O)/C=C/c1ccc(O)cc1	mol36588	NC(=O)/C=C/c1ccc(O)cc1
5.71999979019165	QSARToolbox	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
6.84999990463257	QSARToolbox	1	0	NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.13000011444092	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.71999979019165	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
11.3999996185303	QSARToolbox	-1	-2	NC(=S)N=Nc1c([O-])c2ccccc2c2ccccc12,[NH-]C(=S)N=Nc1c(O)c2ccccc2c2ccccc12	[NH-]C(=S)N=Nc1c([O-])c2ccccc2c2ccccc12	mol36589	NC(=S)N=Nc1c(O)c2ccccc2c2ccccc12
2.94000005722046	QSARToolbox	1	0	NC(=S)NN(CC(=O)O)CC(O)=[OH+],NC(=S)N[NH+](CC(=O)O)CC(=O)O,NC(=[SH+])NN(CC(=O)O)CC(=O)O,NC(=[SH+])N[NH+](CC(=O)[O-])CC(=O)O	NC(=S)N[NH+](CC(=O)[O-])CC(=O)O,NC(=S)NN(CC(=O)O)CC(=O)O,NC(=[SH+])NN(CC(=O)[O-])CC(=O)O,NC(=[SH+])N[NH+](CC(=O)[O-])CC(=O)[O-]	mol36590	NC(=S)NN(CC(=O)O)CC(=O)O
12.460000038147	QSARToolbox	0	-1	NC(=S)c1ccc(Br)cc1	[NH-]C(=S)c1ccc(Br)cc1	mol13024	NC(=S)c1ccc(Br)cc1
11.8400001525879	QSARToolbox	0	-1	NC(=S)c1ccc([N+](=O)[O-])cc1	[NH-]C(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
4.15000009536743	QSARToolbox	1	0	[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
6.80000019073486	QSARToolbox	0	-1	N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C-](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C@H](C(=O)[N-][C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol36591	NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1
2.09999990463257	QSARToolbox	1	0	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O,[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
2.29999995231628	QSARToolbox	2	1	[NH2+]=C(NO)[C@H]([NH3+])c1ccccc1	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
2.0	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)C(F)(F)C(F)(F)F,N[C@@H](C(O)=[OH+])C(F)(F)C(F)(F)F	N[C@@H](C(=O)O)C(F)(F)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])C(F)(F)C(F)(F)F	mol36592	NC(C(=O)O)C(F)(F)C(F)(F)F
6.69999980926514	QSARToolbox	1	0	N#CC[C@H]([NH3+])c1ccccc1	N#CC[C@H](N)c1ccccc1	mol6265	N#CCC(N)c1ccccc1
4.76999998092651	QSARToolbox	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
3.75	QSARToolbox	2	1	[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1,[NH2+]=C(C[C@H]([NH3+])c1ccccc1)N[O-]	mol6272	N=C(CC(N)c1ccccc1)NO
2.08999991416931	QSARToolbox	2	1	N[C@@H](C[C@H](N)C(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](C[C@H]([NH3+])C(=O)O)C(=O)O,N[C@@H](C[C@H]([NH3+])C(O)=[OH+])C(=O)O,N[C@@H](C[C@H]([NH3+])C(=O)O)C(O)=[OH+]	N[C@@H](C[C@H](N)C(O)=[OH+])C(=O)O,N[C@@H](C[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](C[C@H]([NH3+])C(=O)O)C(=O)[O-]	mol36593	NC(CC(N)C(=O)O)C(=O)O
2.70000004768372	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
10.8400001525879	QSARToolbox	-2	-3	N[C@H](CC(=O)[O-])CP(=O)([O-])O,[NH3+][C@H](CC(=O)[O-])CP(=O)([O-])[O-],N[C@H](CC(=O)O)CP(=O)([O-])[O-],N[C@@H]([CH-]P(=O)([O-])O)CC(=O)O,N[C@@H]([CH-]P(=O)(O)O)CC(=O)[O-]	N[C@H](CC(=O)[O-])CP(=O)([O-])[O-],N[C@@H]([CH-]P(=O)([O-])O)CC(=O)[O-],N[C@@H]([CH-]P(=O)([O-])[O-])CC(=O)O	mol36594	NC(CC(=O)O)CP(=O)(O)O
9.22000026702881	QSARToolbox	0	-1	N[C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1ccccn1,N[C@H](CC(=O)[O-])c1cccc[nH+]1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
4.09999990463257	QSARToolbox	0	-1	[NH3+][C@@H](CCC(=O)O)P(=O)([O-])O,N[C@@H](CCC(=O)O)P(=O)(O)O,[NH3+][C@@H](CCC(=O)[O-])P(=O)(O)O	[NH3+][C@@H](CCC(=O)[O-])P(=O)([O-])O,N[C@@H](CCC(=O)[O-])P(=O)(O)O,N[C@@H](CCC(=O)O)P(=O)([O-])O,N[C-](CCC(=O)O)P(=O)(O)O,[NH3+][C@@H](CCC(=O)O)P(=O)([O-])[O-]	mol36595	NC(CCC(=O)O)P(=O)(O)O
9.84000015258789	QSARToolbox	-2	-3	N[C@H](CCCCCP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-],N[C@H](CCCCCP(=O)([O-])[O-])C(=O)O	N[C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-]	mol16120	NC(CCCCCP(=O)(O)O)C(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)O,[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	mol17409	NC(CCCCCS(=O)(=O)c1ccccc1O)C(=O)O
8.55000019073486	QSARToolbox	0	-1	[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O	N[C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-]	mol17411	NC(CCCCCSc1cc(Cl)ccc1O)C(=O)O
9.35000038146973	QSARToolbox	0	-1	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)O,[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-],N[C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]	mol17412	NC(CCCCCSc1ccccc1O)C(=O)O
2.45000004768372	QSARToolbox	2	1	[NH2+]=C(CC[NH2+]c1ccccc1)NO	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	mol6041	N=C(CCNc1ccccc1)NO
4.07999992370606	QSARToolbox	1	0	[O-]c1c[nH+]cc2ccc[nH+]c12,Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.32999992370606	QSARToolbox	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
7.86999988555908	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol36596	COC(=O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
6.82000017166138	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
7.30000019073486	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.48000001907349	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
5.51999998092651	QSARToolbox	1	0	COC(=[OH+])CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2C[OH2+],COC(=O)CCc1cn2c([nH+]1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@H]2CO	COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO	mol36597	COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
7.80999994277954	QSARToolbox	0	-1	COC(=O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	COC(=O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27576	COC(=O)CN1C(=O)NC(=O)C1Cc1ccccc1
2.86999988555908	QSARToolbox	1	0	COC(=O)CNC(=O)c1ccc([NH3+])cc1,COC(=[OH+])CNC(=O)c1ccc(N)cc1,COC(=O)CNC(=[OH+])c1ccc(N)cc1	COC(=O)CNC(=O)c1ccc(N)cc1	mol36598	COC(=O)CNC(=O)c1ccc(N)cc1
7.21999979019165	QSARToolbox	0	-1	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,COC(=O)CNC(=O)c1ccc([NH+]=Cc2ccc([O-])cc2)cc1	COC(=O)C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,COC(=O)CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1	mol36599	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1
3.02999997138977	QSARToolbox	1	0	COC(=O)CNC(=O)c1ccc([NH+]=Cc2ccc(OC)cc2)cc1,COC(=[OH+])CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1,COC(=O)CNC(=[OH+])c1ccc(N=Cc2ccc(OC)cc2)cc1	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1	mol36600	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1
13.9799995422363	QSARToolbox	0	-1	COC(=O)CS[C@H](C)O	COC(=O)CS[C@H](C)[O-]	mol31160	COC(=O)CSC(C)O
4.61999988555908	QSARToolbox	1	0	COC(=O)Cc1cn2c([nH+]1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=[OH+])Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H]([OH2+])[C@H](O)[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H]([OH2+])[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2C[OH2+],COC(=O)Cc1cn2c(n1)[C@H](NC(C)=[OH+])[C@@H](O)[C@H](O)[C@H]2CO	COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO	mol36601	COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO
7.0	QSARToolbox	0	-1	COC(=[OH+])N(C[S-])CCN(C[S-])C(=[OH+])OC,COC(=O)N(CS)CCN(CS)C(=O)OC,COC(=O)N(C[S-])CCN(CS)C(=[OH+])OC,COC(=O)N(CS)CCN(C[S-])C(=[OH+])OC	COC(=O)N(C[S-])CCN(C[S-])C(=[OH+])OC,COC(=O)N(C[S-])CCN(CS)C(=O)OC	mol36602	COC(=O)N(CS)CCN(CS)C(=O)OC
2.73000001907349	QSARToolbox	0	-1	COC(=O)N(NC(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)N([N-]C(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-],COC(=O)N(NC(=O)Oc1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol36603	COC(=O)N(NC(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
3.6800000667572	QSARToolbox	1	0	COC(=O)N=c1c[n+](C(C)C)[nH]o1	COC(=O)N=c1c[n+](C(C)C)[n-]o1,COC(=O)N=c1c[n+]([C-](C)C)[nH]o1	mol36604	COC(=O)N=c1c[n+](C(C)C)[n-]o1
2.90000009536743	QSARToolbox	0	-1	COC(=O)NN(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)[N-]N(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-],COC(=O)NN(C(=O)OC)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol36605	COC(=O)NN(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-]
7.01999998092651	QSARToolbox	0	-1	COC(=O)NN=C(Cl)[N+](=O)[O-]	COC(=O)[N-]N=C(Cl)[N+](=O)[O-]	mol36606	COC(=O)NN=C(Cl)[N+](=O)[O-]
4.65000009536743	QSARToolbox	0	-1	COC(=O)NN=C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)[N-]N=C([N+](=O)[O-])[N+](=O)[O-]	mol36607	COC(=O)NN=C([N+](=O)[O-])[N+](=O)[O-]
2.09999990463257	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc(Cl)cc1	mol36608	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1
0.97000002861023	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]	COC(=O)[N-]S(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]	mol36609	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]
1.71000003814697	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(C#N)cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc(C#N)cc1	mol36610	COC(=O)NS(=O)(=O)Oc1ccc(C#N)cc1
1.85000002384186	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(C(C)=O)cc1	[CH2-]C(=O)c1ccc(OS(=O)(=O)NC(=O)OC)cc1,COC(=O)[N-]S(=O)(=O)Oc1ccc(C(C)=O)cc1	mol36611	COC(=O)NS(=O)(=O)Oc1ccc(C(C)=O)cc1
1.54999995231628	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol36612	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
1.1599999666214	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl	mol36613	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl
0.46000000834465	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol36614	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.40000009536743	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccccc1	COC(=O)[N-]S(=O)(=O)Oc1ccccc1	mol36615	COC(=O)NS(=O)(=O)Oc1ccccc1
8.47000026702881	QSARToolbox	-1	-2	COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1,COC(=O)[N-]c1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,COC(=O)Nc1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1	COC(=O)[N-]c1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1,COC(=O)Nc1ccc(S(=O)(=O)[N-]CCCCCC(=O)[O-])cc1,COC(=O)[N-]c1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1	mol36616	COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
3.34999990463257	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1	mol36617	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1
4.21999979019165	QSARToolbox	0	-1	COC(=O)[C@@H]1C[C@@H]1C(=O)O	COC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol36618	COC(=O)[C@@H]1C[C@@H]1C(=O)O
8.21000003814697	QSARToolbox	1	0	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C	mol3047	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
3.99000000953674	QSARToolbox	0	-1	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1C(=O)O,COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)[O-]	mol36619	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O
4.51999998092651	QSARToolbox	0	-1	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC	COC(=O)[C@H]1[C@](C)(C(=O)[O-])CCC[C@]1(C)C(=O)OC	mol36620	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC
4.17999982833862	QSARToolbox	0	-1	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)O	COC(=O)[C@H]1[C@](C)(C(=O)[O-])CCC[C@]1(C)C(=O)O	mol36621	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)O
9.05000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C,COC(=O)[C@H]1[C@@H](OC(=[OH+])c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C	mol36622	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C
7.30000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=[OH+])c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C,COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C	mol36623	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
9.0	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=O)[C@H]1[C@@H](OC(=[OH+])c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C	mol36624	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C
4.23999977111816	QSARToolbox	0	-1	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)O	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)[O-]	mol36625	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)O
2.67000007629395	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)O)c1C	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)[O-])c1C,COC(=O)c1[n-]c(C)c(C[C@@H](F)C(=O)O)c1C,COC(=O)c1[nH]c(C)c(C[C-](F)C(=O)O)c1C	mol29646	COC(=O)c1[nH]c(C)c(CC(F)C(=O)O)c1C
4.67999982833862	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.69999980926514	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.19999980926514	QSARToolbox	0	-1	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C,COC(=O)c1[nH]c([CH-]c2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,COC(=O)c1[n-]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol36632	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
11.6999998092651	QSARToolbox	0	-1	COC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	COC(=O)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol36633	COC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
13.3000001907349	QSARToolbox	0	-1	COC(=O)c1c[nH]cc1C(F)(F)F	COC(=O)c1c[n-]cc1C(F)(F)F	mol36634	COC(=O)c1c[nH]cc1C(F)(F)F
10.3900003433228	QSARToolbox	-1	-2	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	COC(=O)c1cc(Cl)c([O-])c(C(=O)[O-])c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
6.80000019073486	QSARToolbox	1	0	COC(=O)c1cc(O)c(O)c(O)c1C[NH+](C)C	COC(=O)c1cc(O)c(O)c([O-])c1C[NH+](C)C,COC(=O)c1cc([O-])c(O)c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c([O-])c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C	mol2338	COC(=O)c1cc(O)c(O)c(O)c1CN(C)C
2.35999989509583	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol36635	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
5.73999977111816	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])ccc1S	COC(=O)c1cc([N+](=O)[O-])ccc1[S-]	mol36636	COC(=O)c1cc([N+](=O)[O-])ccc1S
10.9499998092651	QSARToolbox	0	-1	COC(=O)c1ccc(NC=S)cc1	COC(=O)c1ccc([N-]C=S)cc1	mol13937	COC(=O)c1ccc(NC=S)cc1
11.9099998474121	QSARToolbox	-1	-2	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	COC(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
6.69999980926514	QSARToolbox	0	-1	COC(=O)c1ccc(S)cc1	COC(=O)c1ccc([S-])cc1	mol10603	COC(=O)c1ccc(S)cc1
10.4799995422363	QSARToolbox	0	-1	COC(=O)c1ccc(/C=N/O)cc1	COC(=O)c1ccc(/C=N/[O-])cc1	mol31586	COC(=O)c1ccc(/C=N/O)cc1
2.50999999046326	QSARToolbox	0	-1	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol36637	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
9.89999961853027	QSARToolbox	-1	-2	COC(=O)c1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2O,COC(=O)c1ccc2c(c1)O[C-](O)C(=O)N2O	COC(=O)c1ccc2c(c1)O[C-](O)C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol36638	COC(=O)c1ccc2c(c1)OC(O)C(=O)N2O
1.75	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.74800002574921	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.7610000371933	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
7.09999990463257	QSARToolbox	1	0	COC(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1,COC(=O)c1ccc2[nH+]c3cc(N)ccc3cc2c1	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1	mol4986	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1
10.8100004196167	QSARToolbox	0	-1	COC(=O)c1cccc(NC=S)c1	COC(=O)c1cccc([N-]C=S)c1	mol13938	COC(=O)c1cccc(NC=S)c1
6.19999980926514	QSARToolbox	0	-1	COC(=O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)O)c21	COC(=O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)[O-])c21	mol36639	COC(=O)c1cccc2c1C1CCC2c2cccc(C(=O)O)c21
9.35000038146973	QSARToolbox	0	-1	COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1	COC(=O)c1ccccc1NC(=S)[N-]C(=O)c1ccccc1,COC(=O)c1ccccc1[N-]C(=S)NC(=O)c1ccccc1	mol36640	COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
6.59999990463257	QSARToolbox	1	0	COC(=O)c1cnccc1[NH3+],COC(=[OH+])c1cnccc1N,COC(=O)c1c[nH+]ccc1N	COC(=O)c1cnccc1N	mol36641	COC(=O)c1cnccc1N
6.90000009536743	QSARToolbox	1	0	COC(=[OH+])c1cnccc1N(C)C,COC(=O)c1cnccc1[NH+](C)C,COC(=O)c1c[nH+]ccc1N(C)C	COC(=O)c1cnccc1N(C)C	mol36642	COC(=O)c1cnccc1N(C)C
9.60000038146973	QSARToolbox	0	-1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	COC(=O)c1nc2cc(Cl)ccc2[n-]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
0.300000011920929	QSARToolbox	1	0	COC(=O)c1[nH]c2ccc(Cl)cc2[nH+]1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
1.60000002384186	QSARToolbox	0	-1	COC(S)=C1c2ccccc2-c2ccccc21	COC([S-])=C1c2ccccc2-c2ccccc21	mol31249	COC(S)=C1c2ccccc2-c2ccccc21
4.01999998092651	QSARToolbox	0	-1	COC1=C(C2=C(O)C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O	[CH2-]C1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(OC)C1=O,[CH2-]C1=CC(=O)C(C2=C(OC)C(=O)C(C)=CC2=O)=C(O)C1=O,COC1=C(C2=C([O-])C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O	mol36643	COC1=C(C2=C(O)C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O
3.74000000953674	QSARToolbox	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
5.90000009536743	QSARToolbox	0	-1	C=C(C)[C@@]1(O)OC(=O)C=C1OC	C=C(C)[C@@]1([O-])OC(=O)C=C1OC	mol36644	C=C(C)C1(O)OC(=O)C=C1OC
0.730000019073486	QSARToolbox	1	0	COC1=[NH+]C2=CC=CC=C(C=C1)C2	COC1=NC2=CC=CC=C(C=C1)C2	mol36645	COC1=NC2=CC=CC=C(C=C1)C2
8.86999988555908	QSARToolbox	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
8.60000038146973	QSARToolbox	0	-1	COCC(=O)/C=C(\O)COC	COCC(=O)/C=C(\[O-])COC,CO[CH-]/C(O)=C/C(=O)COC,CO[CH-]C(=O)/C=C(\O)COC	mol36646	COCC(=O)/C=C(\O)COC
13.1700000762939	QSARToolbox	0	-1	COCC(O)(O)COC	COCC([O-])(O)COC	mol36647	COCC(O)(O)COC
4.23000001907349	QSARToolbox	1	0	COC[C@H](O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H]([OH2+])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1	COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	mol36648	COCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
4.01999998092651	QSARToolbox	2	1	COC[C@@H]([OH2+])C[NH+]1CCNCC1,COC[C@@H]([OH2+])CN1CC[NH2+]CC1,COC[C@@H](O)C[NH+]1CC[NH2+]CC1	COC[C@@H](O)CN1CC[NH2+]CC1,COC[C@@H]([OH2+])CN1CCNCC1,COC[C@@H](O)C[NH+]1CCNCC1	mol36649	COCC(O)CN1CCNCC1
4.59999990463257	QSARToolbox	1	0	COCCCC[NH2+]c1ccccc1	COCCCCNc1ccccc1	mol13944	COCCCCNc1ccccc1
2.20000004768372	QSARToolbox	0	-1	COCC[NH+](CC(=O)[O-])CC(=O)O,COCCN(CC(=O)O)CC(=O)O	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	mol29405	COCCN(CC(=O)O)CC(=O)O
4.1100001335144	QSARToolbox	1	0	COCC[NH+](CCOC)c1ccccc1	COCCN(CCOC)c1ccccc1	mol14320	COCCN(CCOC)c1ccccc1
6.44999980926514	QSARToolbox	1	0	COCCN(N)c1[nH+]cnc2c(OC)c(OC)c(OC)cc12,COCCN(N)c1nc[nH+]c2c(OC)c(OC)c(OC)cc12,COCCN([NH3+])c1ncnc2c(OC)c(OC)c(OC)cc12,COCC[NH+](N)c1ncnc2c(OC)c(OC)c(OC)cc12	COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12	mol36650	COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12
6.8899998664856	QSARToolbox	1	0	COCCN1CCOCCOCC[NH+](CCOC)CCOCCOCC1	COCCN1CCOCCOCCN(CCOC)CCOCCOCC1	mol36651	COCCN1CCOCCOCCN(CCOC)CCOCCOCC1
5.75	QSARToolbox	1	0	COCC[NH+]=C(c1ccccc1)C(C)(C)O	COCCN=C(c1ccccc1)C(C)(C)O	mol14460	COCCN=C(c1ccccc1)C(C)(C)O
6.01000022888184	QSARToolbox	1	0	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19477	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
2.84999990463257	QSARToolbox	0	-1	COCCNC(=S)S	COCCNC(=S)[S-]	mol12506	COCCNC(=S)S
8.0	QSARToolbox	1	0	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[OH2+],COCCNC[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H](O)[C@H]1O,COCCNC[C@@H]1O[C@H](CO)[C@H]([OH2+])[C@H](O)[C@H]1O,COCC[NH2+]C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H]([OH2+])[C@H]1O	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol36652	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
2.79999995231628	QSARToolbox	0	-1	COCCNP(=O)(O)O	COCC[N-]P(=O)(O)O,COCCNP(=O)([O-])O	mol36653	COCCNP(=O)(O)O
4.6399998664856	QSARToolbox	1	0	COCC[NH2+]c1ccc(C)cc1	COCCNc1ccc(C)cc1	mol12675	COCCNc1ccc(C)cc1
3.29999995231628	QSARToolbox	1	0	COCC[NH2+]c1ccc(Cl)cc1	COCCNc1ccc(Cl)cc1	mol12691	COCCNc1ccc(Cl)cc1
5.01999998092651	QSARToolbox	1	0	COCC[NH2+]c1ccc(OC)cc1	COCCNc1ccc(OC)cc1	mol13919	COCCNc1ccc(OC)cc1
4.28999996185303	QSARToolbox	1	0	COCC[NH2+]c1cccc(C)c1	COCCNc1cccc(C)c1	mol12674	COCCNc1cccc(C)c1
3.70000004768372	QSARToolbox	1	0	COCC[NH2+]c1cccc(OC)c1	COCCNc1cccc(OC)c1	mol13930	COCCNc1cccc(OC)c1
2.5	QSARToolbox	1	0	COCC[NH2+]c1cccc(C(F)(F)F)c1	COCCNc1cccc(C(F)(F)F)c1	mol36654	COCCNc1cccc(C(F)(F)F)c1
4.05000019073486	QSARToolbox	1	0	COCC[NH2+]c1ccccc1	COCCNc1ccccc1	mol14239	COCCNc1ccccc1
9.09000015258789	QSARToolbox	0	-1	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[nH]n1	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[n-]n1	mol36655	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[nH]n1
3.52999997138977	QSARToolbox	1	0	COCCOCc1cccc(COCCOC)[nH+]1	COCCOCc1cccc(COCCOC)n1	mol36656	COCCOCc1cccc(COCCOC)n1
8.13000011444092	QSARToolbox	1	0	COCCc1[nH]cc(C)[nH+]1	COCCc1nc(C)c[nH]1	mol12997	COCCc1nc(C)c[nH]1
6.92000007629395	QSARToolbox	1	0	COC[C@H]1O[C@H](O)[C@H]([NH3+])[C@@H](OC)[C@@H]1OC	COC[C@H]1O[C@H](O)[C@H](N)[C@@H](OC)[C@@H]1OC	mol8632	COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC
6.5	QSARToolbox	0	-1	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1O,COCc1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-],COCc1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-]	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-]	mol36657	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1O
3.29999995231628	QSARToolbox	0	-1	COCc1cccc(COC)c1C(=O)O	COCc1cccc(COC)c1C(=O)[O-]	mol36658	COCc1cccc(COC)c1C(=O)O
3.35999989509583	QSARToolbox	1	0	COCc1cccc(COC)[nH+]1	COCc1cccc(COC)n1	mol12654	COCc1cccc(COC)n1
5.90000009536743	QSARToolbox	1	0	COCc1cnc[nH+]c1N,COCc1cncnc1[NH3+],COCc1c[nH+]cnc1N	COCc1cncnc1N	mol36659	COCc1cncnc1N
4.34999990463257	QSARToolbox	0	-1	COCc1cocc1C(=O)O	COCc1cocc1C(=O)[O-]	mol36660	COCc1cocc1C(=O)O
7.03000020980835	QSARToolbox	1	0	COCc1[nH]cc(C)[nH+]1	COCc1nc(C)c[nH]1	mol13611	COCc1nc(C)c[nH]1
4.82999992370606	QSARToolbox	0	-1	CON=C(C)c1cc(C)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O,CON=C(C)c1cc(C)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CO[NH+]=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,CON=C(C)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O	mol36661	CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O
8.89000034332275	QSARToolbox	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
1.41999995708466	QSARToolbox	1	0	CON[C@H](C)C(O)=[OH+],CO[NH2+][C@H](C)C(=O)O	CON[C@H](C)C(=O)O,CO[NH2+][C@H](C)C(=O)[O-]	mol36662	CONC(C)C(=O)O
2.20000004768372	QSARToolbox	0	-1	COP(=O)(NS(C)(=O)=O)OC	COP(=O)([N-]S(C)(=O)=O)OC	mol9116	COP(=O)(NS(C)(=O)=O)OC
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc(Br)cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc(Br)cc1	mol36666	COP(=O)(OC)C(C=O)=NNc1ccc(Br)cc1
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc(F)cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc(F)cc1	mol36667	COP(=O)(OC)C(C=O)=NNc1ccc(F)cc1
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc([N+](=O)[O-])cc1	mol36668	COP(=O)(OC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1
7.65000009536743	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccccc1[N+](=O)[O-]	COP(=O)(OC)C(C=O)=N[N-]c1ccccc1[N+](=O)[O-]	mol36669	COP(=O)(OC)C(C=O)=NNc1ccccc1[N+](=O)[O-]
0.699999988079071	QSARToolbox	0	-1	CO[P@@](=O)(O)CC(C)=O	CO[P@@](=O)([O-])CC(C)=O,CO[P@@](=O)(O)[CH-]C(C)=O,[CH2-]C(=O)C[P@](=O)(O)OC	mol36670	COP(=O)(O)CC(C)=O
1.04999995231628	QSARToolbox	0	-1	CO[P@@](=O)(O)NS(=O)(=O)c1ccccc1	CO[P@@](=O)([O-])NS(=O)(=O)c1ccccc1,CO[P@@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14342	COP(=O)(O)NS(=O)(=O)c1ccccc1
1.1599999666214	QSARToolbox	0	-1	CO[P@](=O)(O)NS(C)(=O)=O	CO[P@](=O)(O)[N-]S(C)(=O)=O,CO[P@](=O)([O-])NS(C)(=O)=O	mol13136	COP(=O)(O)NS(C)(=O)=O
4.3899998664856	QSARToolbox	-1	-2	CO[P@@](=O)([O-])O/C(C)=C1/C=CC=CC1=[N+]([O-])O,CO[P@@](=O)(O)O/C(C)=C1/C=CC=CC1=[N+]([O-])[O-]	CO[P@@](=O)([O-])O/C(C)=C1/C=CC=CC1=[N+]([O-])[O-]	mol36671	COP(=O)(O)O/C(C)=C1/C=CC=CC1=[N+]([O-])O
6.96000003814697	QSARToolbox	0	-1	CO[P@](=O)(O)Oc1cccc2cccc(N(C)C)c12,CO[P@](=O)([O-])Oc1cccc2cccc([NH+](C)C)c12	CO[P@](=O)([O-])Oc1cccc2cccc(N(C)C)c12	mol36672	COP(=O)(O)Oc1cccc2cccc(N(C)C)c12
1.97000002861023	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccc(Cl)cc1	COS(=O)(=O)[N-]C(=O)Oc1ccc(Cl)cc1	mol36674	COS(=O)(=O)NC(=O)Oc1ccc(Cl)cc1
1.76999998092651	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1	COS(=O)(=O)[N-]C(=O)Oc1ccc(C#N)cc1	mol36675	COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1
1.87000000476837	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1cccc(Cl)c1	COS(=O)(=O)[N-]C(=O)Oc1cccc(Cl)c1	mol36676	COS(=O)(=O)NC(=O)Oc1cccc(Cl)c1
2.25	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccccc1	COS(=O)(=O)[N-]C(=O)Oc1ccccc1	mol36677	COS(=O)(=O)NC(=O)Oc1ccccc1
3.79999995231628	QSARToolbox	3	2	CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)N1[O],CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]	mol36678	CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)N1[O]
4.46999979019165	QSARToolbox	0	-1	CO[C@@H]1C[C@H]1C(=O)O	CO[C@@H]1C[C@H]1C(=O)[O-]	mol36679	CO[C@@H]1C[C@H]1C(=O)O
2.98000001907349	QSARToolbox	0	-1	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol36680	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
13.1700000762939	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol36681	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
13.1800003051758	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@@H]1[O-]	mol36682	CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
12.8699998855591	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@H]1O	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@H]1[O-]	mol36683	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
13.6899995803833	QSARToolbox	-1	-2	CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO,CO[C@H]1[C@@H](O)[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1CO	CO[C@H]1[C@@H](O)[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1CO	mol36684	CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
7.09999990463257	QSARToolbox	1	0	CO[C@@H]1[C@@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O	CO[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O	mol8628	CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N
13.8000001907349	QSARToolbox	-4	-5	CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21	CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c([NH-])ncnc21	mol36685	CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
7.48999977111816	QSARToolbox	1	0	CO[C@H]1[C@H](O)[C@H]([NH3+])[C@@H]2OC[C@H]1O2,CO[C@H]1[C@H]([OH2+])[C@H](N)[C@@H]2OC[C@H]1O2	CO[C@H]1[C@H](O)[C@H](N)[C@@H]2OC[C@H]1O2	mol36686	CO[C@H]1[C@H](O)[C@H](N)[C@@H]2OC[C@H]1O2
4.76000022888184	QSARToolbox	0	-1	CO[C@H]1C[C@H]1C(=O)O	CO[C@H]1C[C@H]1C(=O)[O-]	mol12350	CO[C@H]1C[C@H]1C(=O)O
12.7399997711182	QSARToolbox	0	-1	CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	mol36687	CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
13.0799999237061	QSARToolbox	-1	-2	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1O,CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]1[O-]	mol36688	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.4300003051758	QSARToolbox	0	-1	CO[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	CO[C@H]1O[C@H](CO)[C@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@H]([O-])[C@@H]1O	mol36689	CO[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O
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3.38000011444092	QSARToolbox	-1	-2	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
9.60000038146973	QSARToolbox	-2	-3	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
2.17000007629395	QSARToolbox	1	0	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(O)=[OH+])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=[OH+])[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(O)=[OH+])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=[OH+])N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
5.80999994277954	QSARToolbox	0	-1	CO/C(C)=C\C(=O)O	CO/C(C)=C\C(=O)[O-]	mol36693	CO/C(C)=C\C(=O)O
9.38000011444092	QSARToolbox	1	0	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=[NH+]/O,CO/[NH+]=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O,CO/[NH+]=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/[O-],CO/[NH+]=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/O,CO/N=C(\C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/O	CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/[NH+]=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O,CO/N=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/[O-]	mol36694	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O
9.34000015258789	QSARToolbox	1	0	CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/OC,CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=[NH+]/OC	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/OC	mol36695	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/OC
2.98000001907349	QSARToolbox	1	0	COc1c(Br)cc([NH3+])cc1Br	COc1c(Br)cc(N)cc1Br	mol1016	COc1c(Br)cc(N)cc1Br
3.83999991416931	QSARToolbox	0	-1	COc1c(C)cccc1C(=O)O	COc1c(C)cccc1C(=O)[O-]	mol10875	COc1c(C)cccc1C(=O)O
10.5	QSARToolbox	1	0	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])cc2)c1	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1	mol32157	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1
2.95000004768372	QSARToolbox	1	0	COc1c(I)cc(Cl)c2ccc[nH+]c12	COc1c(I)cc(Cl)c2cccnc12	mol36696	COc1c(I)cc(Cl)c2cccnc12
7.17999982833862	QSARToolbox	1	0	COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2cnc(N)[nH+]c2[NH3+])cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)nc2[NH3+])cc1O,COc1c(O)cc(Cc2c[nH+]c(N)nc2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc(N)nc2[NH3+])cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2cnc([NH3+])nc2[NH3+])cc1O	COc1c([O-])cc(Cc2cnc([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2c[nH+]c(N)nc2[NH3+])cc1[O-],COc1c([O-])cc(Cc2cnc(N)[nH+]c2[NH3+])cc1[O-],COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2cnc(N)nc2[NH3+])cc1O,COc1c([O-])cc(Cc2cnc(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2N)cc1[O-],COc1c(O)cc(Cc2cnc(N)nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)nc2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])nc2[NH3+])cc1[O-]	mol36697	COc1c(O)cc(Cc2cnc(N)nc2N)cc1O
4.42000007629395	QSARToolbox	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
7.07000017166138	QSARToolbox	1	0	COc1c(N(C)C)cc(Cc2cnc(N)[nH+]c2N)cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2cnc([NH3+])nc2N)cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=[OH+],COc1c(N(C)C(C)=O)cc(Cc2cnc(N)nc2N)cc1[NH+](C)C,COc1c(N(C)C)cc(Cc2cnc(N)nc2[NH3+])cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2c[nH+]c(N)nc2N)cc1N(C)C(C)=O	COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=O	mol36698	COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=O
3.70000004768372	QSARToolbox	0	-1	COc1c(C(=O)O)oc2ccccc12	COc1c(C(=O)[O-])oc2ccccc12	mol13345	COc1c(C(=O)O)oc2ccccc12
9.13000011444092	QSARToolbox	1	0	COc1cc(C(=[OH+])N(N)CCO)c(/N=C/N)c(OC)c1OC,COc1cc(C(=O)N(N)CC[OH2+])c(/N=C/N)c(OC)c1OC,COc1cc(C(=O)N(N)CCO)c(/[NH+]=C/N)c(OC)c1OC,COc1cc(C(=O)N([NH3+])CCO)c(/N=C/N)c(OC)c1OC	COc1cc(C(=O)N(N)CCO)c(/N=C/N)c(OC)c1OC	mol36700	COc1cc(C(=O)N(N)CCO)c(/N=C/N)c(OC)c1OC
9.89999961853027	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36701	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.1999998092651	QSARToolbox	-1	-2	""	""	mol36702	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CC(=O)O)C(O)C(O)C2O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
9.80000019073486	QSARToolbox	1	0	COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36703	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.8500003814697	QSARToolbox	-1	-2	O=C(O)c1ccc(Cl)cc1C(=O)[N-]c1ccccc1,O=C([O-])c1ccc(Cl)cc1C(=O)Nc1ccccc1	O=C([O-])c1ccc(Cl)cc1C(=O)[N-]c1ccccc1	mol36704	O=C(O)c1ccc(Cl)cc1C(=O)Nc1ccccc1
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
8.15999984741211	QSARToolbox	-1	-2	O=C(O)c1ccc(NCCS(=O)(=O)[O-])cc1,O=C([O-])c1ccc(NCCS(=O)(=O)O)cc1,O=C([O-])c1ccc([NH2+]CCS(=O)(=O)[O-])cc1	O=C([O-])c1ccc(NCCS(=O)(=O)[O-])cc1	mol36705	O=C(O)c1ccc(NCCS(=O)(=O)O)cc1
7.75	QSARToolbox	-1	-2	O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1,O=C(O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11916	O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
3.63000011444092	QSARToolbox	0	-1	O=C([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=C(O)c1ccc(-c2nnn[nH]2)cc1,O=C([O-])c1ccc(-c2[nH]nn[nH+]2)cc1,O=C([O-])c1ccc(-c2n[nH+]n[nH]2)cc1	O=C(O)c1ccc(-c2nnn[n-]2)cc1,O=C([O-])c1ccc(-c2nnn[nH]2)cc1	mol13367	O=C(O)c1ccc(-c2nnn[nH]2)cc1
4.6100001335144	QSARToolbox	0	-1	O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1	O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1	mol36706	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
4.40000009536743	QSARToolbox	0	-1	O=C(O)c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1,O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=N[NH+]2c2ccccc2)cc1,O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=[NH+]N2c2ccccc2)cc1	O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1	mol36707	O=C(O)c1ccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1
4.5	QSARToolbox	0	-1	N#Cc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,[NH+]#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,N#Cc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)O)cc3)C2)cc1	N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	mol36708	N#Cc1ccc(C2=NN(c3ccccc3)C(c3ccc(C(=O)O)cc3)C2)cc1
4.40000009536743	QSARToolbox	0	-1	O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=[NH+]N2c2ccccc2)cc1,O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=N[NH+]2c2ccccc2)cc1,O=C(O)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	mol36709	O=C(O)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
1.97000002861023	QSARToolbox	1	0	O=C(O)c1ccc([NH+]=Cc2ccccc2)cc1,OC(=[OH+])c1ccc(N=Cc2ccccc2)cc1	O=C([O-])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(O)c1ccc(N=Cc2ccccc2)cc1	mol32329	O=C(O)c1ccc(N=Cc2ccccc2)cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1	O=C([O-])c1ccc(/C=C/[N+](=O)[O-])cc1	mol13254	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
10.6999998092651	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)[N-]c1ccccc1	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[N-]c1ccccc1	mol36710	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
4.59999990463257	QSARToolbox	-2	-3	O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+][NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1	mol36711	O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1
5.1100001335144	QSARToolbox	0	-1	O=C(O)c1ccc2cccccc1-2	O=C([O-])c1ccc2cccccc1-2	mol1845	O=C(O)c1ccc2cccccc1-2
10.6999998092651	QSARToolbox	-1	-2	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	O=C([O-])c1cccc(Br)c1[O-]	mol10074	O=C(O)c1cccc(Br)c1O
2.51600003242493	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
3.74000000953674	QSARToolbox	0	-1	O=C([O-])c1cccc(-c2nn[nH+][nH]2)c1,O=C(O)c1cccc(-c2nnn[nH]2)c1,O=C([O-])c1cccc(-c2n[nH+]n[nH]2)c1,O=C([O-])c1cccc(-c2[nH]nn[nH+]2)c1	O=C([O-])c1cccc(-c2nnn[nH]2)c1,O=C(O)c1cccc(-c2nnn[n-]2)c1	mol13366	O=C(O)c1cccc(-c2nnn[nH]2)c1
10.5	QSARToolbox	-2	-3	O=C([O-])c1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C(O)c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C([O-])c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=C([O-])c1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	O=C([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol36713	O=C(O)c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1	O=C([O-])c1cccc(/C=C/[N+](=O)[O-])c1	mol13253	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1
2.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	mol14760	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O	O=C([O-])c1cccc2c1C(=O)c1ccccc1C2=O	mol1107	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O
5.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	mol36714	O=C(O)c1cccc2c1C1CCC2c2cccc(C(=O)O)c21
6.07000017166138	QSARToolbox	0	-1	[NH+]#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21,N#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	N#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21	mol36715	N#Cc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
16.3899993896484	QSARToolbox	-1	-2	O=C([O-])c1cccc2[nH]ccc12,O=C(O)c1cccc2[n-]ccc12	O=C([O-])c1cccc2[n-]ccc12	mol36716	O=C(O)c1cccc2[nH]ccc12
7.71999979019165	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
3.09999990463257	QSARToolbox	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.76000022888184	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.98000001907349	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2ccc(O)cc12	O=C([O-])c1cccc2ccc(O)cc12,O=C(O)c1cccc2ccc([O-])cc12	mol13360	O=C(O)c1cccc2ccc(O)cc12
0.97000002861023	QSARToolbox	0	-1	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12	O=C([O-])c1cccc2cccc(OP(=O)(O)O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])O)c12	mol11558	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
3.25	QSARToolbox	0	-1	O=C(O)c1cccc2noc(-c3ccccc3)c12,O=C([O-])c1cccc2[nH+]oc(-c3ccccc3)c12	O=C([O-])c1cccc2noc(-c3ccccc3)c12	mol36717	O=C(O)c1cccc2noc(-c3ccccc3)c12
2.90000009536743	QSARToolbox	0	-1	O=C([O-])c1ccccc1-c1n[nH+]n[nH]1,O=C(O)c1ccccc1-c1nnn[nH]1,O=C([O-])c1ccccc1-c1[nH]nn[nH+]1,O=C([O-])c1ccccc1-c1nn[nH+][nH]1	O=C(O)c1ccccc1-c1nnn[n-]1,O=C([O-])c1ccccc1-c1nnn[nH]1	mol13370	O=C(O)c1ccccc1-c1nnn[nH]1
5.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)C(Br)(Br)Br	O=C([O-])c1ccccc1C(=O)C(Br)(Br)Br	mol36718	O=C(O)c1ccccc1C(=O)C(Br)(Br)Br
3.33999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Nc1ccccc1O	O=C([O-])c1ccccc1C(=O)Nc1ccccc1O,O=C(O)c1ccccc1C(=O)[N-]c1ccccc1O,O=C(O)c1ccccc1C(=O)Nc1ccccc1[O-]	mol36719	O=C(O)c1ccccc1C(=O)Nc1ccccc1O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1ccc(Cl)cc1	O=C([O-])c1ccccc1C(=O)Oc1ccc(Cl)cc1	mol36720	O=C(O)c1ccccc1C(=O)Oc1ccc(Cl)cc1
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1cccc(Cl)c1	O=C([O-])c1ccccc1C(=O)Oc1cccc(Cl)c1	mol36721	O=C(O)c1ccccc1C(=O)Oc1cccc(Cl)c1
3.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1ccccc1	O=C([O-])c1ccccc1C(=O)Oc1ccccc1	mol36722	O=C(O)c1ccccc1C(=O)Oc1ccccc1
3.79999995231628	QSARToolbox	0	-1	[NH+]#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)O)C2)cc1	N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1	mol36723	N#Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3C(=O)O)C2)cc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1,O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=N[NH+]1c1ccccc1,O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=[NH+]N1c1ccccc1	O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1	mol36724	O=C(O)c1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
3.83999991416931	QSARToolbox	1	0	O=C(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,OC(=[OH+])c1ccccc1N=C(c1ccccc1)c1ccccc1O	O=C(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=C([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,O=C(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-]	mol36725	O=C(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O
8.28999996185303	QSARToolbox	0	-1	O=C([O-])c1ccccc1[NH+]=C1CCCN1,O=C(O)c1ccccc1N=C1CCCN1	O=C([O-])c1ccccc1N=C1CCCN1,O=C(O)c1ccccc1N=C1CCC[N-]1	mol36726	O=C(O)c1ccccc1N=C1CCCN1
6.11999988555908	QSARToolbox	1	0	O=C(O)c1ccccc1/[NH+]=C\C=C\c1ccccc1,OC(=[OH+])c1ccccc1/N=C\C=C\c1ccccc1	O=C([O-])c1ccccc1/[NH+]=C\C=C\c1ccccc1,O=C(O)c1ccccc1/N=C\C=C\c1ccccc1	mol36727	O=C(O)c1ccccc1N=C/C=C/c1ccccc1
8.22999954223633	QSARToolbox	0	-1	O=C([O-])c1ccccc1[NH+]=Cc1ccccc1O,O=C(O)c1ccccc1N=Cc1ccccc1O,O=C(O)c1ccccc1[NH+]=Cc1ccccc1[O-]	O=C([O-])c1ccccc1N=Cc1ccccc1O,O=C(O)c1ccccc1N=Cc1ccccc1[O-],O=C([O-])c1ccccc1[NH+]=Cc1ccccc1[O-]	mol36728	O=C(O)c1ccccc1N=Cc1ccccc1O
9.85000038146973	QSARToolbox	-1	-2	O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccccc1,O=C(NC(=S)[N-]c1ccccc1C(=O)O)c1ccccc1,O=C([N-]C(=S)Nc1ccccc1C(=O)O)c1ccccc1	O=C([N-]C(=S)Nc1ccccc1C(=O)[O-])c1ccccc1,O=C([N-]C(=S)[N-]c1ccccc1C(=O)O)c1ccccc1,O=C(NC(=S)[N-]c1ccccc1C(=O)[O-])c1ccccc1	mol36729	O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccccc1
2.0699999332428	QSARToolbox	-1	-2	O=C(O)c1ccccc1NS(=O)(=O)[O-],O=C(O)c1ccccc1[N-]S(=O)(=O)O,O=C([O-])c1ccccc1[NH2+]S(=O)(=O)[O-],O=C([O-])c1ccccc1NS(=O)(=O)O	O=C([O-])c1ccccc1NS(=O)(=O)[O-],O=C(O)c1ccccc1[N-]S(=O)(=O)[O-],O=C([O-])c1ccccc1[N-]S(=O)(=O)O	mol36730	O=C(O)c1ccccc1NS(=O)(=O)O
6.13000011444092	QSARToolbox	0	-1	O=C1NC(=O)C(/N=[NH+]/c2ccccc2C(=O)[O-])C(=O)N1,O=C1NC(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1,O=C1NC(=O)C(/[NH+]=N/c2ccccc2C(=O)[O-])C(=O)N1	O=C1NC(=O)C(/N=N/c2ccccc2C(=O)[O-])C(=O)N1,O=C1[N-]C(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol36731	O=C1NC(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1
7.44999980926514	QSARToolbox	0	-1	O=C([O-])c1ccccc1/[NH+]=N/C1C(=O)NC(=S)NC1=O,O=C([O-])c1ccccc1/N=N/C1C(=O)NC(=[SH+])NC1=O,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,O=C([O-])c1ccccc1/N=[NH+]/C1C(=O)NC(=S)NC1=O,O=C(O)c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O	O=C(O)c1ccccc1/N=N/C1C(=O)[N-]C(=S)NC1=O,O=C([O-])c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O,O=C([O-])c1ccccc1/N=N/[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=S)[nH]c1=O	mol36732	O=C(O)c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1coc2ccccc12	O=C([O-])c1coc2ccccc12	mol12742	O=C(O)c1coc2ccccc12
3.60999989509583	QSARToolbox	0	-1	O=Cc1cc(C(=O)O)cs1	O=Cc1cc(C(=O)[O-])cs1	mol36733	O=Cc1cc(C(=O)O)cs1
4.23999977111816	QSARToolbox	0	-1	O=C(O)c1csc2ccccc12	O=C([O-])c1csc2ccccc12	mol12723	O=C(O)c1csc2ccccc12
3.29999995231628	QSARToolbox	0	-1	O=C([O-])c1nnc(O)[nH+]c1O,O=C(O)c1n[nH+]c(O)nc1[O-],O=C(O)c1nnc(O)nc1O,O=C([O-])c1[nH+][nH+]c(O)nc1[O-],O=C([O-])c1n[nH+]c(O)nc1O,O=C([O-])c1[nH+]nc(O)nc1O,O=C(O)c1[nH+]nc(O)nc1[O-],O=C(O)c1[nH+]nc([O-])nc1O	O=C(O)c1nnc(O)nc1[O-],O=C(O)c1[nH+]nc([O-])nc1[O-],O=C([O-])c1n[nH+]c(O)nc1[O-],O=C([O-])c1nnc(O)nc1O,O=C(O)c1nnc([O-])nc1O,O=C([O-])c1[nH+]nc(O)nc1[O-],O=C([O-])c1[nH+]nc([O-])nc1O	mol36734	O=C(O)c1nnc(O)nc1O
3.5	QSARToolbox	-1	-2	O=C([O-])c1n[nH+]c(S)nc1[O-],O=C(O)c1[nH+]nc([S-])nc1[O-],O=C(O)c1nnc([S-])nc1O,O=C([O-])c1[nH+]nc(S)nc1[O-],O=C([O-])c1nnc(S)nc1O,O=C([O-])c1[nH+]nc([S-])nc1O,O=C(O)c1nnc(S)nc1[O-]	O=C([O-])c1nnc(S)nc1[O-],O=C([O-])c1nnc([S-])nc1O,O=C(O)c1nnc([S-])nc1[O-],O=C([O-])c1[nH+]nc([S-])nc1[O-]	mol36735	O=C(O)c1nnc(S)nc1O
4.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1nncnc1O,O=C([O-])c1n[nH+]cnc1[O-],O=C(O)c1nncnc1[O-],O=C([O-])c1[nH+]ncnc1[O-]	O=C([O-])c1nncnc1[O-]	mol36736	O=C(O)c1nncnc1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)c1occ(Cl)c1Cl	O=C([O-])c1occ(Cl)c1Cl	mol36737	O=C(O)c1occ(Cl)c1Cl
2.59999990463257	QSARToolbox	0	-1	OC(=S)COc1ccc(Cl)cc1Cl	[O-]C(=S)COc1ccc(Cl)cc1Cl	mol36738	OC(=S)COc1ccc(Cl)cc1Cl
4.76999998092651	QSARToolbox	0	-1	[O-]C(=S)c1ccc[nH+]c1,OC(=S)c1cccnc1	[O-]C(=S)c1cccnc1	mol36739	OC(=S)c1cccnc1
4.21000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccc(Br)cc1,O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1	mol36740	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(Br)cc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1,O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H]([O-])c1ccc(Cl)cc1	mol36741	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(Cl)cc1
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1	O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1,O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1,O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccc(F)cc1	mol36742	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(F)cc1
4.03999996185303	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1cccc(F)c1	mol36743	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1cccc(F)c1
4.25	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1	mol14621	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccccc1
4.05000019073486	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F	O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F,O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccccc1F	mol36744	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccccc1F
3.9300000667572	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@H]([O-])c1ccco1,O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C-](O)c1ccco1	mol36745	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccco1
4.30000019073486	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1,O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H]([O-])c1ccc(Br)cc1,O=C(O)[C-](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1	mol36746	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccc(Br)cc1
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H]([O-])c1ccc(Cl)cc1,O=C([O-])[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1,O=C(O)[C-](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1	mol36747	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccc(Cl)cc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
8.85999965667725	QSARToolbox	-3	-4	O=P(O)(O)[C-](O)[C@@H](O)P(=O)([O-])[O-],O=P([O-])([O-])[C@H](O)[C@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])(O)[C-](O)[C@@H](O)P(=O)([O-])O,O=P(O)(O)[C-](O)[C@@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-](O)[C@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C-](O)P(=O)(O)O,O=P([O-])(O)[C@H]([O-])[C@H]([O-])P(=O)(O)O,O=P([O-])([O-])[C-](O)[C@H](O)P(=O)(O)O,O=P([O-])(O)[C@H](O)[C@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-]([O-])[C@H](O)P(=O)(O)O,O=P([O-])([O-])[C@H](O)[C@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@H]([O-])[C@H](O)P(=O)(O)O,O=P([O-])(O)[C-](O)[C-](O)P(=O)(O)O	O=P(O)(O)[C-]([O-])[C@@H]([O-])P(=O)([O-])O,O=P([O-])([O-])[C@H]([O-])[C@H]([O-])P(=O)(O)O,O=P([O-])(O)[C-](O)[C@@H](O)P(=O)([O-])[O-],O=P(O)(O)[C-](O)[C@@H]([O-])P(=O)([O-])[O-],O=P([O-])([O-])[C@H](O)[C@H]([O-])P(=O)([O-])O,O=P([O-])([O-])[C-](O)[C@H]([O-])P(=O)(O)O,O=P([O-])(O)[C@H]([O-])[C@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-]([O-])[C@@H]([O-])P(=O)(O)O,O=P([O-])([O-])[C-](O)[C-](O)P(=O)(O)O,O=P([O-])(O)[C-](O)[C@@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-](O)[C-](O)P(=O)([O-])O,O=P([O-])(O)[C-](O)[C-]([O-])P(=O)(O)O,O=P([O-])(O)[C-]([O-])[C-](O)P(=O)(O)O,O=P([O-])([O-])[C-](O)[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@H](O)[C@H](O)P(=O)([O-])[O-],O=P(O)(O)[C-]([O-])[C-]([O-])P(=O)(O)O,O=P([O-])(O)[C-]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@@H]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C-]([O-])[C@H](O)P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H](O)P(=O)([O-])[O-]	mol36748	O=P(O)(O)C(O)C(O)P(=O)(O)O
4.19000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
4.0	QSARToolbox	0	-1	O=C(O)C[C@@H](O)C(Cl)(Cl)Cl	O=C(O)C[C@@H]([O-])C(Cl)(Cl)Cl,O=C([O-])C[C@@H](O)C(Cl)(Cl)Cl	mol36749	O=C(O)CC(O)C(Cl)(Cl)Cl
3.10999989509583	QSARToolbox	-1	-2	O=[N+]([O-])OC[C@@H](CCCC([O-])(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-]	O=[N+]([O-])OC[C@@H](CCCC([O-])(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])O)P(=O)([O-])O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])[O-])P(=O)(O)O)O[N+](=O)[O-]	mol36750	O=[N+]([O-])OCC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
2.84999990463257	QSARToolbox	-1	-2	O=[N+]([O-])OCCCCC(O)(P(=O)([O-])O)P(=O)(O)O,O=[N+]([O-])OCCCCC([O-])(P(=O)(O)O)P(=O)(O)O	O=[N+]([O-])OCCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,O=[N+]([O-])OCCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,O=[N+]([O-])OCCCCC([O-])(P(=O)([O-])O)P(=O)(O)O	mol36751	O=[N+]([O-])OCCCCC(O)(P(=O)(O)O)P(=O)(O)O
5.73999977111816	QSARToolbox	-1	-2	O=P([O-])([O-])C(O)(CC[NH+]1CCCCC1)P(=O)(O)O,O=P([O-])(O)C(O)(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C(O)(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P(O)(O)C([O-])(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CC[NH+]1CCCCC1)P(=O)(O)O	O=P([O-])(O)C([O-])(CCN1CCCCC1)P(=O)(O)O,O=P([O-])([O-])C([O-])(CC[NH+]1CCCCC1)P(=O)(O)O,O=P([O-])([O-])C(O)(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P([O-])(O)C(O)(CCN1CCCCC1)P(=O)([O-])O	mol36752	O=P(O)(O)C(O)(CCN1CCCCC1)P(=O)(O)O
11.5	QSARToolbox	-3	-4	O=P([O-])([O-])C(O)(CCN1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CC[NH+]1CCOCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH+]1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C([O-])(CCN1CCOCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CCN1CCOCC1)P(=O)([O-])O	O=P([O-])([O-])C([O-])(CCN1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCN1CCOCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH+]1CCOCC1)P(=O)([O-])[O-]	mol36753	O=P(O)(O)C(O)(CCN1CCOCC1)P(=O)(O)O
11.8000001907349	QSARToolbox	-3	-4	O=P([O-])([O-])C([O-])(CC[NH2+]C1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CC[NH2+]C1CCCCC1)P(=O)([O-])[O-],O=P([O-])(O)C([O-])(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C([O-])(CCNC1CCCCC1)P(=O)(O)O	O=P([O-])([O-])C([O-])(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCNC1CCCCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH2+]C1CCCCC1)P(=O)([O-])[O-]	mol36754	O=P(O)(O)C(O)(CCNC1CCCCC1)P(=O)(O)O
10.6499996185303	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
10.5699996948242	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
9.05000019073486	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
7.1399998664856	QSARToolbox	-4	-5	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
6.05000019073486	QSARToolbox	-2	-3	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
4.84000015258789	QSARToolbox	-3	-4	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
3.48000001907349	QSARToolbox	0	-1	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	[O-]C(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
1.49000000953674	QSARToolbox	1	0	OP(O)OCN(COP(O)O)CC([OH2+])CN(COP(O)O)COP(O)O,OC(CN(COP(O)O)COP(O)O)C[NH+](COP(O)O)COP(O)O	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
7.75	QSARToolbox	2	1	OC(C[NH+]1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)C[NH+]1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
9.72999954223633	QSARToolbox	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
5.44999980926514	QSARToolbox	1	0	[OH2+]C(C[S-])(CS)c1[nH]cc[nH+]1,[OH2+]C(CS)(CS)c1ncc[nH]1,OC(CS)(CS)c1[nH]cc[nH+]1	[OH2+]C(C[S-])(CS)c1ncc[nH]1,OC(CS)(CS)c1ncc[nH]1,OC(C[S-])(CS)c1[nH]cc[nH+]1,[OH2+]C(C[S-])(C[S-])c1[nH]cc[nH+]1	mol36756	OC(CS)(CS)c1ncc[nH]1
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	mol15320	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)Cc1ccccc1
7.55999994277954	QSARToolbox	0	-1	O=C(N[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	O=C([N-][C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	mol36757	O=C(NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
9.26000022888184	QSARToolbox	-1	-2	O=C([N-][C@H](O)C(Cl)(Cl)Cl)C(Cl)Cl,O=C(N[C@H](O)C(Cl)(Cl)Cl)[C-](Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)C(Cl)Cl	O=C([N-][C@H]([O-])C(Cl)(Cl)Cl)C(Cl)Cl,O=C([N-][C@H](O)C(Cl)(Cl)Cl)[C-](Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)[C-](Cl)Cl	mol36758	O=C(NC(O)C(Cl)(Cl)Cl)C(Cl)Cl
12.9499998092651	QSARToolbox	-1	-2	C=CC(=O)[N-][C@@H](O)C(Cl)(Cl)Cl,C=CC(=O)N[C@@H]([O-])C(Cl)(Cl)Cl	C=CC(=O)[N-][C@@H]([O-])C(Cl)(Cl)Cl	mol36759	C=CC(=O)NC(O)C(Cl)(Cl)Cl
11.3999996185303	QSARToolbox	-1	-2	O=C(CCl)[N-][C@@H](O)C(Cl)(Cl)Cl,O=C([CH-]Cl)N[C@@H](O)C(Cl)(Cl)Cl,O=C(CCl)N[C@@H]([O-])C(Cl)(Cl)Cl	O=C([CH-]Cl)[N-][C@@H](O)C(Cl)(Cl)Cl,O=C(CCl)[N-][C@@H]([O-])C(Cl)(Cl)Cl,O=C([CH-]Cl)N[C@@H]([O-])C(Cl)(Cl)Cl	mol36760	O=C(CCl)NC(O)C(Cl)(Cl)Cl
11.7399997711182	QSARToolbox	-1	-2	O=C([N-][C@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1	O=C([N-][C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1	mol36761	O=C(NC(O)C(Cl)(Cl)Cl)c1ccc(Br)cc1
0.990000009536743	QSARToolbox	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.69999980926514	QSARToolbox	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
0.550000011920929	QSARToolbox	0	-1	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(Oc1ccccc1)C1=CC(=C([O-])O)c2ccccc21	mol31291	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21
0.439999997615814	QSARToolbox	0	-1	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(O)C1=CC(=C([O-])O)c2ccccc21,O=S(=O)([O-])C1=CC(=C(O)O)c2ccccc21	mol31248	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21
1.04999995231628	QSARToolbox	0	-1	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C([O-])O	mol31292	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O
1.33000004291534	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O	O=S(=O)(O)c1cccc2c1C=CC2=C([O-])O,O=S(=O)([O-])c1cccc2c1C=CC2=C(O)O	mol31247	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O
1.89999997615814	QSARToolbox	0	-1	OC(O)=C1C=Cc2ccccc21	[O-]C(O)=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
2.00999999046326	QSARToolbox	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
12.4300003051758	QSARToolbox	0	-1	OC(O)c1ccccc1	[O-]C(O)c1ccccc1	mol13553	OC(O)c1ccccc1
5.19999980926514	QSARToolbox	-1	-2	O=C([O-])[CH][C@@H](O)C(=O)O,O=C(O)[CH][C@@H]([O-])C(=O)O,O=C(O)[CH][C@@H](O)C(=O)[O-],O=C(O)[CH][C-](O)C(=O)O	O=C([O-])[CH][C@@H](O)C(=O)[O-],O=C([O-])[CH][C-](O)C(=O)O,O=C(O)[CH][C-]([O-])C(=O)O,O=C([O-])[CH][C@@H]([O-])C(=O)O,O=C(O)[CH][C@@H]([O-])C(=O)[O-],O=C(O)[CH][C-](O)C(=O)[O-]	mol36764	O=C(O)[CH]C(O)C(=O)O
11.6000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	O=[N+]([O-])c1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol36766	O=[N+]([O-])c1ccc(C(O)C(Cl)(Cl)Cl)cc1
6.98000001907349	QSARToolbox	-2	-3	O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1	O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)([O-])O)c1	mol36767	O=P(O)(O)Cc1cccc(C(O)P(=O)(O)O)c1
7.28999996185303	QSARToolbox	-2	-3	O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1	O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)([O-])O)c1	mol36767	O=P(O)(O)Cc1cccc(C(O)P(=O)(O)O)c1
6.78000020980835	QSARToolbox	-2	-3	O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1	O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1	mol36768	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)c1
7.23000001907349	QSARToolbox	-2	-3	O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1	O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1	mol36768	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)c1
6.55000019073486	QSARToolbox	-2	-3	O=P(O)(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])O)c1	O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])O)c1	mol36769	O=P(O)(O)c1cccc(C(O)P(=O)(O)O)c1
7.46000003814697	QSARToolbox	-3	-4	O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1	mol36769	O=P(O)(O)c1cccc(C(O)P(=O)(O)O)c1
6.57000017166138	QSARToolbox	-2	-3	O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)[nH+]1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])[O-])[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	mol36770	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1
7.57999992370606	QSARToolbox	-2	-3	O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)[nH+]1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])[O-])[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	mol36770	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1
3.90000009536743	QSARToolbox	1	0	OC(c1ccccc1)(c1ccccc1)c1cccc[nH+]1	OC(c1ccccc1)(c1ccccc1)c1ccccn1	mol3718	OC(c1ccccc1)(c1ccccc1)c1ccccn1
11.960000038147	QSARToolbox	0	-1	O[C@H](c1ccccc1)C(Br)(Br)Br	[O-][C@H](c1ccccc1)C(Br)(Br)Br	mol36771	OC(c1ccccc1)C(Br)(Br)Br
4.71999979019165	QSARToolbox	0	-1	[O-][N+](O)=C(c1ccc(Br)cc1)[C@@H](O)c1ccccc1,[O-][C@H](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1,O[C-](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1	[O-][C-](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccc(Br)cc1)[C-](O)c1ccccc1,[O-][C@H](C(c1ccc(Br)cc1)=[N+]([O-])O)c1ccccc1,[O-][N+]([O-])=C(c1ccc(Br)cc1)[C@@H](O)c1ccccc1	mol36772	[O-][N+](O)=C(c1ccc(Br)cc1)C(O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C([C-](O)c2ccccc2)=[N+](O)O)cc1,O=[N+]([O-])c1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)cc1,O=[N+]([O-])c1ccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)cc1	O=[N+]([O-])c1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])cc1,O=[N+]([O-])c1ccc(C([C-]([O-])c2ccccc2)=[N+](O)O)cc1,O=[N+]([O-])c1ccc(C([C-](O)c2ccccc2)=[N+]([O-])O)cc1,O=[N+]([O-])c1ccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)cc1	mol36773	O=[N+]([O-])c1ccc(C(C(O)c2ccccc2)=[N+]([O-])O)cc1
4.40999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C-](O)c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)c1	O=[N+]([O-])c1cccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)c1,O=[N+]([O-])c1cccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])c1,O=[N+]([O-])c1cccc(C([C-]([O-])c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C-](O)c2ccccc2)=[N+]([O-])O)c1	mol36774	O=[N+]([O-])c1cccc(C(C(O)c2ccccc2)=[N+]([O-])O)c1
4.84999990463257	QSARToolbox	0	-1	O[C-](C(c1ccccc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccccc1)[C@H](O)c1ccccc1,[O-][C@@H](C(c1ccccc1)=[N+](O)O)c1ccccc1	[O-][C-](C(c1ccccc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccccc1)[C-](O)c1ccccc1,[O-][C@@H](C(c1ccccc1)=[N+]([O-])O)c1ccccc1,[O-][N+]([O-])=C(c1ccccc1)[C@H](O)c1ccccc1	mol36775	[O-][N+](O)=C(c1ccccc1)C(O)c1ccccc1
1.75	QSARToolbox	0	-1	O=[P@H](O)[C@@H](O)c1ccccc1	O=[P@H](O)[C-](O)c1ccccc1,O=[P@H]([O-])[C@@H](O)c1ccccc1,O=[P@H](O)[C@@H]([O-])c1ccccc1	mol28913	O=[PH](O)C(O)c1ccccc1
4.40999984741211	QSARToolbox	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.44999980926514	QSARToolbox	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
7.23999977111816	QSARToolbox	1	0	O[C@@H](c1cc[nH+]cc1)n1ccnc1,O[C@@H](c1ccncc1)n1cc[nH+]c1	O[C@@H](c1ccncc1)n1ccnc1	mol13838	OC(c1ccncc1)n1ccnc1
8.30000019073486	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccc(F)cc2)CC1)c1ccc(F)cc1,OC1(c2ccc(F)cc2)CCN(CCCC(=[OH+])c2ccc(F)cc2)CC1,O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1	mol36779	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1
8.5	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccccc2)CC1)c1ccc(F)cc1,OC1(c2ccccc2)CCN(CCCC(=[OH+])c2ccc(F)cc2)CC1,O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1	mol36780	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
8.19999980926514	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1,OC1(c2ccc(Cl)cc2)CCN(CCCC(=[OH+])c2ccccc2)CC1,O=C(CCCN1CCC([OH2+])(c2ccc(Cl)cc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	mol36781	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
8.5	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccc(F)cc2)CC1)c1ccccc1,O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1,OC1(c2ccc(F)cc2)CCN(CCCC(=[OH+])c2ccccc2)CC1	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1	mol36782	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1
8.39999961853027	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
8.84000015258789	QSARToolbox	1	0	O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2	O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2	mol14895	OC1(c2cc3ccccc3o2)CN2CCC1CC2
9.0600004196167	QSARToolbox	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
1.39999997615814	QSARToolbox	0	-1	O=C1C(O)=C(F)C(=O)C(O)=C1F	O=C1C(O)=C(F)C(=O)C([O-])=C1F	mol9610	O=C1C(O)=C(F)C(=O)C(O)=C1F
7.51000022888184	QSARToolbox	-2	-3	O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1O,O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)O)C=C1[O-]	O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-]	mol36783	O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O
8.89999961853027	QSARToolbox	-2	-3	O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-]	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-]	mol36790	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)C(=O)N1	O=C([O-])[C@@H]1C[C@H](O)C(=O)N1	mol13038	O=C1NC(C(=O)O)CC1O
11.2399997711182	QSARToolbox	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
1.62000000476837	QSARToolbox	1	0	O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
3.1800000667572	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
3.0	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
5.40000009536743	QSARToolbox	-1	-2	O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-]	O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O	mol36792	O=P(O)(O)C(F)(F)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
7.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	O=P([O-])([O-])CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[CH-]C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	mol36793	O=P(O)(O)CC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
6.19999980926514	QSARToolbox	-1	-2	O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O	O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])([O-])[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-]	mol36794	O=P(O)(O)[C@H](F)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
10.2200002670288	QSARToolbox	-1	-2	O=C1[C-](O)Oc2cc(Cl)ccc2N1O,O=C1[C@@H](O)Oc2cc(Cl)ccc2N1[O-],O=C1[C@@H]([O-])Oc2cc(Cl)ccc2N1O	O=C1[C-](O)Oc2cc(Cl)ccc2N1[O-],O=C1[C@@H]([O-])Oc2cc(Cl)ccc2N1[O-],O=C1[C-]([O-])Oc2cc(Cl)ccc2N1O	mol36795	O=C1C(O)Oc2cc(Cl)ccc2N1O
10.1000003814697	QSARToolbox	-1	-2	O=C1[C@H]([O-])Oc2cc(F)ccc2N1O,O=C1[C-](O)Oc2cc(F)ccc2N1O,O=C1[C@H](O)Oc2cc(F)ccc2N1[O-]	O=C1[C-]([O-])Oc2cc(F)ccc2N1O,O=C1[C-](O)Oc2cc(F)ccc2N1[O-],O=C1[C@H]([O-])Oc2cc(F)ccc2N1[O-]	mol36796	O=C1C(O)Oc2cc(F)ccc2N1O
9.39999961853027	QSARToolbox	-1	-2	O=C1[C@H]([O-])Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C-](O)Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C@H](O)Oc2cc([N+](=O)[O-])ccc2N1[O-]	O=C1[C-](O)Oc2cc([N+](=O)[O-])ccc2N1[O-],O=C1[C-]([O-])Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C@H]([O-])Oc2cc([N+](=O)[O-])ccc2N1[O-]	mol36797	O=C1C(O)Oc2cc([N+](=O)[O-])ccc2N1O
10.5500001907349	QSARToolbox	-1	-2	O=C1[C@@H]([O-])Oc2ccccc2N1O,O=C1[C-](O)Oc2ccccc2N1O,O=C1[C@@H](O)Oc2ccccc2N1[O-]	O=C1[C-]([O-])Oc2ccccc2N1O,O=C1[C-](O)Oc2ccccc2N1[O-],O=C1[C@@H]([O-])Oc2ccccc2N1[O-]	mol36798	O=C1C(O)Oc2ccccc2N1O
1.17999994754791	QSARToolbox	0	-1	O=[N+]([O-])C(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])C(CC(C[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol36799	O=[N+]([O-])C(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3.26999998092651	QSARToolbox	0	-1	O[CH-]C(CO)=[N+](O)O,[O-][N+](O)=C(CO)CO,[O-]CC(CO)=[N+](O)O	[O-][CH-]C(CO)=[N+](O)O,[O-][N+](O)=C([CH-]O)CO,[O-]CC(CO)=[N+]([O-])O,[O-][N+]([O-])=C(CO)CO,O[CH-]C([CH-]O)=[N+](O)O,[O-]CC([CH-]O)=[N+](O)O,[O-]CC(C[O-])=[N+](O)O	mol27844	[O-][N+](O)=C(CO)CO
5.84999990463257	QSARToolbox	0	-1	O=C(O)CCOCC(CO)(COCCC(=O)O)COCCC(=O)O	O=C(O)CCOCC(C[O-])(COCCC(=O)O)COCCC(=O)O,O=C([O-])CCOCC(CO)(COCCC(=O)O)COCCC(=O)O	mol36800	O=C(O)CCOCC(CO)(COCCC(=O)O)COCCC(=O)O
11.3400001525879	QSARToolbox	0	-1	OC[C@@H](F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C[C@@H](F)C(F)(F)C(F)(F)C(F)(F)F	mol36801	OCC(F)C(F)(F)C(F)(F)C(F)(F)F
4.3899998664856	QSARToolbox	0	-1	""	[O-][S+]([O-])O[C@H](O)[C@@H](O)CO	mol36802	[O-][S+]([O-])OC(O)C(O)CO
3.11999988555908	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)C[C@H](O)CO,O=C([O-])C[NH+](CC(=O)O)C[C@H](O)CO	O=C(O)CN(CC(=O)O)C[C@H]([O-])CO,O=C([O-])CN(CC(=O)O)C[C@H](O)CO,O=C(O)CN(CC(=O)O)C[C@H](O)C[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@H](O)CO	mol36803	O=C(O)CN(CC(=O)O)CC(O)CO
4.40000009536743	QSARToolbox	1	0	O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)C[OH2+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H]([OH2+])CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(O)=[OH+])CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1	O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1	mol36804	O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO)CCN(CC(=O)O)CC1
6.80999994277954	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NC[C@H](O)CO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]C[C@H](O)CO)c12	O=[N+]([O-])c1cccc2nccc(NC[C@H](O)CO)c12	mol36805	O=[N+]([O-])c1cccc2nccc(NCC(O)CO)c12
4.94000005722046	QSARToolbox	0	-1	""	[O-][S+]([O-])O[C@H](O)CO	mol36806	[O-][S+]([O-])OC(O)CO
6.78000020980835	QSARToolbox	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.87000000476837	QSARToolbox	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
1.85000002384186	QSARToolbox	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.80000019073486	QSARToolbox	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
8.22999954223633	QSARToolbox	0	-1	[O-]c1nc(S)[nH+]c2ccccc12,Oc1nc(S)nc2ccccc12,[OH2+]c1nc([S-])nc2ccccc12	[O-]c1nc(S)nc2ccccc12,Oc1nc([S-])nc2ccccc12	mol36807	Oc1nc(S)nc2ccccc12
10.0	QSARToolbox	0	-1	O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C(NCC[NH+](CCNC(=O)c1cccnc1[O-])CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O,O=C(NCC[NH+](CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]	O=C(NCCN(CCNC(=O)c1cccnc1[O-])CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C([N-]CCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O,O=C(NCC[NH+](CCNC(=O)c1cccnc1[O-])CCNC(=O)c1cccnc1O)c1cccnc1[O-],O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]	mol36808	O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O
4.30000019073486	QSARToolbox	1	0	Oc1noc2c1C[NH2+]CC2,Oc1[nH+]oc2c1CNCC2	[O-]c1noc2c1C[NH2+]CC2,Oc1noc2c1CNCC2	mol17045	Oc1noc2c1CNCC2
7.15000009536743	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2O)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)[nH+]oc2[O-])cc1	O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1	mol36809	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2O)cc1
7.05999994277954	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)(O)c1ccc(N=Nc2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)[nH+]oc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1	O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)noc2[O-])cc1	mol36810	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1
2.50999999046326	QSARToolbox	1	0	Oc1onc2c1CCC[NH2+]C2,Oc1o[nH+]c2c1CCCNC2,[O-]c1o[nH+]c2c1CCC[NH2+]C2	[O-]c1o[nH+]c2c1CCCNC2,[O-]c1onc2c1CCC[NH2+]C2,Oc1onc2c1CCCNC2	mol19930	Oc1onc2c1CCCNC2
3.90000009536743	QSARToolbox	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
1.60000002384186	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH+]nn([O-])c2c1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn([O-])c2c1	mol14590	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1
4.17999982833862	QSARToolbox	0	-1	[O-]n1n[nH+]c2cc(Cl)ccc21,On1nnc2cc(Cl)ccc21	[O-]n1nnc2cc(Cl)ccc21	mol14038	On1nnc2cc(Cl)ccc21
3.97000002861023	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(Br)cc21,On1nnc2ccc(Br)cc21	[O-]n1nnc2ccc(Br)cc21	mol14040	On1nnc2ccc(Br)cc21
4.15000009536743	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
10.7200002670288	QSARToolbox	0	-1	S=C(NC(=S)c1ccccc1)Nc1ccccc1	S=C([N-]C(=S)c1ccccc1)Nc1ccccc1,S=C([N-]c1ccccc1)NC(=S)c1ccccc1	mol14918	S=C(NC(=S)c1ccccc1)Nc1ccccc1
7.01999998092651	QSARToolbox	1	0	[SH+]=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,S=C(NC1CCCCC1)N1CCC(c2c[nH]c[nH+]2)CC1	S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,[SH+]=C(NC1CCCCC1)N1CCC(c2c[n-]cn2)CC1	mol36811	S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1
12.1599998474121	QSARToolbox	0	-1	S=C(NCc1ccccc1)c1ccccc1	S=C([N-]Cc1ccccc1)c1ccccc1	mol14566	S=C(NCc1ccccc1)c1ccccc1
5.25	QSARToolbox	0	-1	S=C(Nc1ccccc1)Sc1ccccc1	S=C([N-]c1ccccc1)Sc1ccccc1	mol36812	S=C(Nc1ccccc1)Sc1ccccc1
11.0500001907349	QSARToolbox	0	-1	S=C1NCCO1	S=C1[N-]CCO1	mol15842	S=C1NCCO1
12.3000001907349	QSARToolbox	0	-1	S=CNCc1ccccc1	S=C[N-]Cc1ccccc1	mol13027	S=CNCc1ccccc1
2.95000004768372	QSARToolbox	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
2.84999990463257	QSARToolbox	0	-1	S=C([S-])NCCNC(S)=[SH+],S=C(S)[N-]CCNC(S)=[SH+],S=C(S)NCCNC(=S)S	S=C([S-])NCCNC(=S)S,S=C(S)[N-]CCNC(=S)S,S=C([S-])[N-]CCNC(S)=[SH+]	mol36813	S=C(S)NCCNC(=S)S
2.40000009536743	QSARToolbox	0	-1	S=C(S)Nc1ccc(Cl)cc1	S=C(S)[N-]c1ccc(Cl)cc1,S=C([S-])Nc1ccc(Cl)cc1	mol36814	S=C(S)Nc1ccc(Cl)cc1
7.61999988555908	QSARToolbox	0	-1	SCCN(Cc1ccccc1)Cc1ccccc1,[S-]CC[NH+](Cc1ccccc1)Cc1ccccc1	[S-]CCN(Cc1ccccc1)Cc1ccccc1	mol14946	SCCN(Cc1ccccc1)Cc1ccccc1
5.07000017166138	QSARToolbox	1	0	SCC[NH2+]Cc1cccs1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	mol13022	SCCNCc1cccs1
9.39999961853027	QSARToolbox	0	-1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	[S-]CCNc1ccccc1	mol13036	SCCNc1ccccc1
3.77999997138977	QSARToolbox	1	0	SCC[NH2+]c1ccccc1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	mol13036	SCCNc1ccccc1
0.389999985694885	QSARToolbox	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
8.61999988555908	QSARToolbox	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
3.95000004768372	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
6.5	QSARToolbox	0	-1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	[S-]c1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.91000008583069	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
0.769999980926514	QSARToolbox	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
2.32999992370605	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.28999996185303	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.17000007629395	QSARToolbox	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
4.90000009536743	QSARToolbox	0	-1	O[n+]1c[nH]c2ncnc([S-])c21,[O-][n+]1c[nH]c2[nH+]cnc([S-])c21,O[n+]1c[n-]c2ncnc(S)c21,[O-][n+]1c[nH]c2ncnc(S)c21	[O-][n+]1c[nH]c2ncnc([S-])c21,O[n+]1c[n-]c2ncnc([S-])c21,[O-][n+]1c[n-]c2ncnc(S)c21	mol36815	[O-][n+]1c[nH]c2ncnc(S)c21
3.15000009536743	QSARToolbox	1	0	Cn1nnc(-c2ccccc2)[nH+]1,Cn1nc(-c2ccccc2)n[nH+]1,Cn1n[nH+]c(-c2ccccc2)n1	Cn1nnc(-c2ccccc2)n1	mol25891	Cn1nnc(-c2ccccc2)n1
2.5	QSARToolbox	1	0	Cn1[nH+]nnc1-c1ccccc1,Cn1nn[nH+]c1-c1ccccc1,Cn1n[nH+]nc1-c1ccccc1	Cn1nnnc1-c1ccccc1	mol25398	Cn1nnnc1-c1ccccc1
1.70000004768372	QSARToolbox	0	-1	CC1(C)C=C[P@@](=O)(O)O1	CC1(C)C=C[P@@](=O)([O-])O1	mol36816	CC1(C)C=CP(=O)(O)O1
4.69999980926514	QSARToolbox	5	4	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1[nH+]c(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1	mol36820	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1
4.80000019073486	QSARToolbox	5	4	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1[nH+]c(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1	mol36821	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1
9.25	QSARToolbox	1	0	CC(=O)Nc1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2	CC(=O)[N-]c1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2,CC(=O)Nc1ccc2c3ccccc3[c-]([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2c1	mol36822	CC(=O)Nc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2
10.8000001907349	QSARToolbox	1	0	CC(CC[N+](C)(C)C(C)C)=NO	CC(CC[N+](C)(C)C(C)C)=N[O-]	mol36823	CC(CC[N+](C)(C)C(C)C)=NO
10.75	QSARToolbox	1	0	CC(CC[N+](C)(C)C)=NO	CC(CC[N+](C)(C)C)=N[O-]	mol36824	CC(CC[N+](C)(C)C)=NO
10.7399997711182	QSARToolbox	1	0	CC(CC[N+](C)(C)C)=NO	CC(CC[N+](C)(C)C)=N[O-]	mol36824	CC(CC[N+](C)(C)C)=NO
10.7299995422363	QSARToolbox	1	0	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=NO)=N[O-]	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=N[O-])=N[O-]	mol36825	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=NO)=NO
10.5500001907349	QSARToolbox	1	0	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=NO)=N[O-]	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=N[O-])=N[O-]	mol36826	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=NO)=NO
10.6599998474121	QSARToolbox	1	0	CC(CC[N+](C)(C)Cc1ccccc1)=NO	CC(CC[N+](C)(C)Cc1ccccc1)=N[O-]	mol36827	CC(CC[N+](C)(C)Cc1ccccc1)=NO
10.7299995422363	QSARToolbox	1	0	CC(CC[N+](C)(C)Cc1ccccc1)=NO	CC(CC[N+](C)(C)Cc1ccccc1)=N[O-]	mol36827	CC(CC[N+](C)(C)Cc1ccccc1)=NO
10.9700002670288	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.47999954223633	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.57999992370606	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.52000045776367	QSARToolbox	1	0	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=NO)=N[O-]	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=N[O-])=N[O-]	mol36829	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=NO)=NO
9.69999980926514	QSARToolbox	1	0	CC(C[N+](C)(C)Cc1ccccc1)=NO	CC(C[N+](C)(C)Cc1ccccc1)=N[O-]	mol36830	CC(C[N+](C)(C)Cc1ccccc1)=NO
9.60000038146973	QSARToolbox	1	0	CC(C[N+](C)(C)Cc1ccccc1)=NO	CC(C[N+](C)(C)Cc1ccccc1)=N[O-]	mol36830	CC(C[N+](C)(C)Cc1ccccc1)=NO
2.70000004768372	QSARToolbox	1	0	C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O,C[C@H](Sc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1)C(=O)[O-],C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1)C(=O)[O-]	C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)[O-]	mol36831	CC(Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O
7.75	QSARToolbox	1	0	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)OO	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)O[O-],CCCCCCCCCCCCCCCCCC[N+](C)(C)CC[N-]C(=O)c1ccccc1C(=O)OO	mol36832	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)OO
9.30000019073486	QSARToolbox	2	1	""	""	mol36833	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCCCN)NC(=O)CCCCC[N+](C)(C)C
9.10000038146973	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NO	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)N[O-],CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[N-]O	mol36834	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NO
4.30000019073486	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]	mol36835	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
9.85000038146973	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=NO)c1ccccc1	CCCCCCCCCCCC[N+](C)(C)CC(=N[O-])c1ccccc1	mol36836	CCCCCCCCCCCC[N+](C)(C)CC(=NO)c1ccccc1
10.4200000762939	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCC[N+](C)(C)CC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol36837	CCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1
12.8199996948242	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol36838	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
1.52999997138977	QSARToolbox	1	0	CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1	CCCCCCCCCCCc1cc[n+]([CH-]C(=O)O)cc1,CCCCCCCCCCCc1cc[n+](CC(=O)[O-])cc1	mol36839	CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1
1.75	QSARToolbox	1	0	CCCCCCc1cc[n+](CC(=O)O)cc1	CCCCCCc1cc[n+](CC(=O)[O-])cc1,CCCCCCc1cc[n+]([CH-]C(=O)O)cc1	mol36840	CCCCCCc1cc[n+](CC(=O)O)cc1
1.75999999046326	QSARToolbox	1	0	CCCc1cc[n+](CC(=O)O)cc1	CCCc1cc[n+]([CH-]C(=O)O)cc1,CCCc1cc[n+](CC(=O)[O-])cc1	mol36841	CCCc1cc[n+](CC(=O)O)cc1
2.30999994277954	QSARToolbox	2	1	CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c([O-])c1C,CCOC(=[OH+])C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(C[OH2+])c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2cccc[nH+]2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2ccccn2)c(O)c1C	CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2cccc[nH+]2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2ccccn2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2ccccn2)c([O-])c1C	mol36842	CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C
9.69999980926514	QSARToolbox	1	0	CC[N+](C)(C)CC(C)=NO	CC[N+](C)(C)CC(C)=N[O-]	mol36843	CC[N+](C)(C)CC(C)=NO
9.64999961853027	QSARToolbox	1	0	CC[N+](C)(C)CC(C)=NO	CC[N+](C)(C)CC(C)=N[O-]	mol36843	CC[N+](C)(C)CC(C)=NO
10.7200002670288	QSARToolbox	1	0	CC[N+](C)(C)CCC(C)=NO	CC[N+](C)(C)CCC(C)=N[O-]	mol36844	CC[N+](C)(C)CCC(C)=NO
10.75	QSARToolbox	1	0	CC[N+](C)(C)CCC(C)=NO	CC[N+](C)(C)CCC(C)=N[O-]	mol36844	CC[N+](C)(C)CCC(C)=NO
9.80000019073486	QSARToolbox	1	0	CC[N+](C)(CC)CC(C)=NO	CC[N+](C)(CC)CC(C)=N[O-]	mol36845	CC[N+](C)(CC)CC(C)=NO
6.59999990463257	QSARToolbox	1	0	CC[N+](CC)(CC)CC(=O)NO	CC[N+](CC)(CC)CC(=O)[N-]O,CC[N+](CC)(CC)CC(=O)N[O-]	mol36846	CC[N+](CC)(CC)CC(=O)NO
9.89999961853027	QSARToolbox	1	0	CC[N+](CC)(CC)CC(C)=NO	CC[N+](CC)(CC)CC(C)=N[O-]	mol36847	CC[N+](CC)(CC)CC(C)=NO
10.0	QSARToolbox	1	0	CC[N+](CC)(CC)CC(C)=NO	CC[N+](CC)(CC)CC(C)=N[O-]	mol36847	CC[N+](CC)(CC)CC(C)=NO
5.23999977111816	QSARToolbox	1	0	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)N(C)C)cc1,CN(C)C(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31230	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1
5.90999984741211	QSARToolbox	2	1	CN(C)C(=O)CC(=[OH+])c1cc[n+](C)cc1,CN(C)C(=[OH+])CC(=O)c1cc[n+](C)cc1	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1	mol26929	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1
2.09999990463257	QSARToolbox	2	1	C[NH+](C)c1cc[n+](CC(=O)O)cc1,CN(C)c1cc[n+](CC(O)=[OH+])cc1	CN(C)c1cc[n+](CC(=O)O)cc1,C[NH+](C)c1cc[n+](CC(=O)[O-])cc1	mol36849	CN(C)c1cc[n+](CC(=O)O)cc1
7.65999984741211	QSARToolbox	1	0	CN(C)c1cc[n+](C=C(O)c2ccccc2)cc1,C[NH+](C)c1cc[n+](C=C([O-])c2ccccc2)cc1	CN(C)c1cc[n+](C=C([O-])c2ccccc2)cc1	mol36850	CN(C)c1cc[n+](C=C(O)c2ccccc2)cc1
8.77999973297119	QSARToolbox	2	1	CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CNC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,C[N-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36851	CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
5.42000007629395	QSARToolbox	1	0	COC(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)OC)cc1,COC(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31208	COC(=O)/C=C(\O)c1cc[n+](C)cc1
5.73000001907349	QSARToolbox	1	0	COC(=O)/C=C(\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(O)=C/C(=O)OC)c1,COC(=O)/C=C(\[O-])c1ccc[n+](C)c1	mol31209	COC(=O)/C=C(\O)c1ccc[n+](C)c1
6.3600001335144	QSARToolbox	1	0	COC(=O)CC(=O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(C(=O)CC(=O)OC)cc1,COC(=O)[CH-]C(=O)c1cc[n+](C)cc1	mol26902	COC(=O)CC(=O)c1cc[n+](C)cc1
6.78000020980835	QSARToolbox	1	0	COC(=O)CC(=O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(C(=O)CC(=O)OC)c1,COC(=O)[CH-]C(=O)c1ccc[n+](C)c1	mol26903	COC(=O)CC(=O)c1ccc[n+](C)c1
9.14000034332275	QSARToolbox	2	1	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	COC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,COC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,COC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36852	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.84000015258789	QSARToolbox	2	1	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	COC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,COC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,COC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36852	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
6.69999980926514	QSARToolbox	1	0	C[N+](C)(C)CC(=O)NO	C[N+](C)(C)CC(=O)N[O-]	mol9515	C[N+](C)(C)CC(=O)NO
8.60000038146973	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)NO	C[N+](C)(C)CCCC(=O)N[O-]	mol10381	C[N+](C)(C)CCCC(=O)NO
3.76999998092651	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(C(=O)O)c1	C[N+](C)(C)Cc1cccc(C(=O)[O-])c1	mol22829	C[N+](C)(C)Cc1cccc(C(=O)O)c1
8.69999980926514	QSARToolbox	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.73999977111816	QSARToolbox	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
6.69999980926514	QSARToolbox	1	0	C[N+](C)(CC(=O)NO)Cc1ccccc1	C[N+](C)(CC(=O)[N-]O)Cc1ccccc1,C[N+](C)(CC(=O)N[O-])Cc1ccccc1	mol36856	C[N+](C)(CC(=O)NO)Cc1ccccc1
8.39999961853027	QSARToolbox	1	0	C[N+](C)(CCC(=O)NO)Cc1ccccc1	C[N+](C)(CCC(=O)N[O-])Cc1ccccc1	mol11807	C[N+](C)(CCC(=O)NO)Cc1ccccc1
6.19999980926514	QSARToolbox	2	1	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)NO	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)[N-]O,C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)N[O-]	mol36857	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)NO
1.91999995708466	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCC1	C[N+]1(CC(=O)[O-])CCCC1	mol36858	C[N+]1(CC(=O)O)CCCC1
3.27999997138977	QSARToolbox	1	0	C[N+]1(CCC(=O)O)CCCC1	C[N+]1(CCC(=O)[O-])CCCC1	mol36859	C[N+]1(CCC(=O)O)CCCC1
3.96000003814697	QSARToolbox	1	0	C[N+]1(CCCC(=O)O)CCCC1	C[N+]1(CCCC(=O)[O-])CCCC1	mol36860	C[N+]1(CCCC(=O)O)CCCC1
4.21999979019165	QSARToolbox	1	0	C[N+]1(CCCCC(=O)O)CCCC1	C[N+]1(CCCCC(=O)[O-])CCCC1	mol36861	C[N+]1(CCCCC(=O)O)CCCC1
4.3600001335144	QSARToolbox	1	0	C[N+]1(CCCCCC(=O)O)CCCC1	C[N+]1(CCCCCC(=O)[O-])CCCC1	mol36862	C[N+]1(CCCCCC(=O)O)CCCC1
4.6399998664856	QSARToolbox	1	0	C[N+]1(CCCCCCCCCCC(=O)O)CCCC1	C[N+]1(CCCCCCCCCCC(=O)[O-])CCCC1	mol36863	C[N+]1(CCCCCCCCCCC(=O)O)CCCC1
5.98999977111816	QSARToolbox	2	1	C[n+]1ccc(C(=O)CC(N)=[OH+])cc1,C[n+]1ccc(C(=[OH+])CC(N)=O)cc1	C[n+]1ccc(C(=O)CC(N)=O)cc1	mol26879	C[n+]1ccc(C(=O)CC(N)=O)cc1
5.23000001907349	QSARToolbox	1	0	C[n+]1ccc(/C(O)=C/C(N)=O)cc1	[CH2-][n+]1ccc(/C(O)=C/C(N)=O)cc1,C[n+]1ccc(/C(O)=C/C([NH-])=O)cc1,C[n+]1ccc(/C([O-])=C/C(N)=O)cc1	mol31196	C[n+]1ccc(/C(O)=C/C(N)=O)cc1
6.51000022888184	QSARToolbox	1	0	C[n+]1cccc(C(=O)CC(N)=O)c1	[CH2-][n+]1cccc(C(=O)CC(N)=O)c1,C[n+]1cccc(C(=O)CC([NH-])=O)c1,C[n+]1cccc(C(=O)[CH-]C(N)=O)c1	mol26878	C[n+]1cccc(C(=O)CC(N)=O)c1
5.59999990463257	QSARToolbox	1	0	C[n+]1cccc(/C(O)=C/C(N)=O)c1	C[n+]1cccc(/C([O-])=C/C(N)=O)c1,[CH2-][n+]1cccc(/C(O)=C/C(N)=O)c1,C[n+]1cccc(/C(O)=C/C([NH-])=O)c1	mol31197	C[n+]1cccc(/C(O)=C/C(N)=O)c1
8.19999980926514	QSARToolbox	1	0	Cc1cc(O)cc([N+](C)(C)C)c1	Cc1cc([O-])cc([N+](C)(C)C)c1	mol12685	Cc1cc(O)cc([N+](C)(C)C)c1
8.30000019073486	QSARToolbox	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
8.19999980926514	QSARToolbox	1	0	Cc1ccc([N+](C)(C)C)cc1O	Cc1ccc([N+](C)(C)C)cc1[O-]	mol12684	Cc1ccc([N+](C)(C)C)cc1O
13.3000001907349	QSARToolbox	1	0	N#CCC[n+]1ccc(C(N)=O)cc1	N#CC[CH-][n+]1ccc(C(N)=O)cc1,N#CCC[n+]1ccc(C([NH-])=O)cc1	mol13343	N#CCC[n+]1ccc(C(N)=O)cc1
9.14000034332275	QSARToolbox	2	1	NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1	NC(=O)c1cc[n+]([CH-]CC[n+]2cccc(C=NO)c2)cc1,NC(=O)c1cc[n+](CC[CH-][n+]2cccc(C=NO)c2)cc1,[NH-]C(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1,NC(=O)c1cc[n+](CCC[n+]2cccc(C=N[O-])c2)cc1	mol36884	NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1
13.1599998474121	QSARToolbox	1	0	N#CCC[n+]1cccc(C(N)=O)c1	N#CCC[n+]1cccc(C([NH-])=O)c1,N#CC[CH-][n+]1cccc(C(N)=O)c1	mol13344	N#CCC[n+]1cccc(C(N)=O)c1
8.64999961853027	QSARToolbox	2	1	NC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	[NH-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36885	NC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
4.59999990463257	QSARToolbox	1	0	O=C(O)CCCCCCCCCC[n+]1ccccc1	O=C([O-])CCCCCCCCCC[n+]1ccccc1,O=C(O)CCCCCCCCC[CH-][n+]1ccccc1	mol36895	O=C(O)CCCCCCCCCC[n+]1ccccc1
4.5	QSARToolbox	1	0	O=C(O)CCCCCCC[n+]1ccccc1	O=C(O)CCCCCC[CH-][n+]1ccccc1,O=C([O-])CCCCCCC[n+]1ccccc1	mol31894	O=C(O)CCCCCCC[n+]1ccccc1
4.34999990463257	QSARToolbox	1	0	O=C(O)CCCCC[n+]1ccccc1	O=C(O)CCCC[CH-][n+]1ccccc1,O=C([O-])CCCCC[n+]1ccccc1	mol36896	O=C(O)CCCCC[n+]1ccccc1
4.19999980926514	QSARToolbox	1	0	O=C(O)CCCC[n+]1ccccc1	O=C([O-])CCCC[n+]1ccccc1	mol23358	O=C(O)CCCC[n+]1ccccc1
3.94000005722046	QSARToolbox	1	0	O=C(O)CCC[n+]1ccccc1	O=C([O-])CCC[n+]1ccccc1	mol23307	O=C(O)CCC[n+]1ccccc1
3.79999995231628	QSARToolbox	1	0	O=C([O-])CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1,O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1,O=C([O-])CCSc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1	O=C([O-])CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	mol36897	O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
1.73000001907349	QSARToolbox	1	0	O=C(O)C[n+]1ccccc1	O=C([O-])C[n+]1ccccc1	mol23270	O=C(O)C[n+]1ccccc1
3.71000003814697	QSARToolbox	1	0	O=C(O)c1ccc(C[n+]2ccccc2)cc1	O=C([O-])c1ccc(C[n+]2ccccc2)cc1	mol22945	O=C(O)c1ccc(C[n+]2ccccc2)cc1
3.83999991416931	QSARToolbox	1	0	O=C(O)c1cccc(C[n+]2ccccc2)c1	O=C([O-])c1cccc(C[n+]2ccccc2)c1	mol22946	O=C(O)c1cccc(C[n+]2ccccc2)c1
7.80000019073486	QSARToolbox	0	-1	[O-]CC[n+]1ccccc1/C=N/O,OC[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1CCO	[O-]C[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1[CH-]CO,[O-]CC[n+]1ccccc1/C=N/[O-]	mol31569	OCC[n+]1ccccc1/C=N/O
8.73999977111816	QSARToolbox	1	0	[O-]N=Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,ON=Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	[O-]N=Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,[O-]N=Cc1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,ON=Cc1ccc[n+]([CH-]C[CH-][n+]2cccc(C=NO)c2)c1,[O-]N=Cc1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36898	ON=Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.71000003814697	QSARToolbox	2	1	O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C([N-]C1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36899	O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.55000019073486	QSARToolbox	2	1	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C([N-]C1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol36900	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.42000007629395	QSARToolbox	2	1	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(Nc1ccccc1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C([N-]c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(Nc1ccccc1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36901	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.64999961853027	QSARToolbox	2	1	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(OC1CCCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C(OC1CCCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36902	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
7.48999977111816	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.78999996185303	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
9.10000038146973	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.0	QSARToolbox	1	0	C=CC[n+]1ccccc1/C=N/O	C=CC[n+]1ccccc1/C=N/[O-],C=C[CH-][n+]1ccccc1/C=N/O	mol31560	C=CC[n+]1ccccc1/C=N/O
6.13000011444092	QSARToolbox	2	1	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32	mol36903	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32
2.59999990463257	QSARToolbox	2	1	CC[C@@]12CCC[N@@+]3(C)CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@@H]23	CC[C@@]12CCC[N@@+]3(C)CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@@H]23	mol36904	CC[C@@]12CCC[N+]3(C)CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@@H]23
10.8500003814697	QSARToolbox	1	0	OC[C@@H]1CC2CC[NH+]1CC2	OC[C@@H]1CC2CCN1CC2	mol13191	OCC1CC2CCN1CC2
10.5600004196167	QSARToolbox	1	0	OC[C@H]1C[NH+]2CCC1CC2	OC[C@H]1CN2CCC1CC2	mol13193	OCC1CN2CCC1CC2
13.8400001525879	QSARToolbox	0	-1	OCC=CCO	[O-]CC=CCO	mol36905	OCC=CCO
3.28999996185303	QSARToolbox	0	-1	O[CH-]C=[N+](O)O,[O-]/[N+](O)=C\CO,[O-]CC=[N+](O)O	[O-][N+]([O-])=CCO,[O-]C/C=[N+](\[O-])O,[O-][CH-]C=[N+](O)O,[O-]/[N+](O)=C\[CH-]O	mol27824	[O-]/[N+](O)=C\CO
11.3299999237061	QSARToolbox	0	-1	OCC[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	[O-]CC[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol36906	OCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
9.26000022888184	QSARToolbox	0	-1	O=C(CCCCCCCCCO)NO	O=C(CCCCCCCCCO)N[O-]	mol11432	O=C(CCCCCCCCCO)NO
5.92999982833862	QSARToolbox	1	0	OCCCCCc1cccc[nH+]1	OCCCCCc1ccccn1	mol12683	OCCCCCc1ccccn1
5.71999979019165	QSARToolbox	1	0	OCCCCCc1ccc[nH+]c1	OCCCCCc1cccnc1	mol12678	OCCCCCc1cccnc1
6.03999996185303	QSARToolbox	1	0	OCCCCCc1cc[nH+]cc1	OCCCCCc1ccncc1	mol12682	OCCCCCc1ccncc1
1.49000000953674	QSARToolbox	1	0	OCCCC[NH2+]Cl	OCCCCNCl	mol15993	OCCCCNCl
5.82999992370606	QSARToolbox	1	0	OCCCCc1cccc[nH+]1	OCCCCc1ccccn1	mol14243	OCCCCc1ccccn1
5.69999980926514	QSARToolbox	1	0	OCCCCc1ccc[nH+]c1	OCCCCc1cccnc1	mol14236	OCCCCc1cccnc1
6.01000022888184	QSARToolbox	1	0	OCCCCc1cc[nH+]cc1	OCCCCc1ccncc1	mol14241	OCCCCc1ccncc1
2.05999994277954	QSARToolbox	1	0	O=C(O)CN(CCCO)CC(O)=[OH+],O=C(O)C[NH+](CCCO)CC(=O)O,O=C(O)CN(CCC[OH2+])CC(=O)O	O=C(O)CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
7.55000019073486	QSARToolbox	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12	mol15048	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12
4.53000020980835	QSARToolbox	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
7.05999994277954	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCCO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCCO)c12	O=[N+]([O-])c1cccc2nccc(NCCCO)c12	mol14987	O=[N+]([O-])c1cccc2nccc(NCCCO)c12
8.52000045776367	QSARToolbox	1	0	OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1,OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1	OCCCNc1nc(NCCCO)nc(NCCCO)n1	mol4283	OCCCNc1nc(NCCCO)nc(NCCCO)n1
5.6100001335144	QSARToolbox	-1	-2	O=P(O)(O)SCCC[O-]	""	mol36907	O=P(O)(O)SCCCO
10.4499998092651	QSARToolbox	1	0	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12	O=[N+]([O-])c1cccc2c[n+](CCC[O-])ccc12,O=[N+]([O-])c1cccc2c[n+]([CH-]CCO)ccc12	mol15165	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12
3.46000003814697	QSARToolbox	1	0	N#CCC[NH+](CCO)CCC#N,N#CCCN(CCO)CCC#[NH+],N#CCCN(CC[OH2+])CCC#N	N#CCCN(CCO)CCC#N	mol36908	N#CCCN(CCO)CCC#N
3.9300000667572	QSARToolbox	0	-1	O=C(O)CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)O	O=C([O-])CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)[O-]	mol10709	O=C(O)CCN(CCO)CCC(=O)O
1.39999997615814	QSARToolbox	3	2	O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC[OH2+])CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)C[NH+](CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC[OH2+])CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CC[NH+](CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC[NH+](CC[OH2+])CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CCN(CCO)CC(O)=[OH+])CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[OH2+])CC(O)=[OH+],O=C(O)CN(CC[OH2+])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCN(CC[OH2+])CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[OH2+])CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CCN(CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCO)CCN(CCN(CC(O)=[OH+])CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(O)=[OH+],O=C(O)C[NH+](CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCN(CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC[OH2+])CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O	O=C(O)CN(CCN(CCO)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CCO)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CCN(CCO)CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCO)CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[OH2+])CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC[OH2+])CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36909	O=C(O)CN(CCO)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
3.47000002861023	QSARToolbox	-1	-2	O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)O)N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)O)[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O	O=C([O-])C[C@H](C(=O)O)N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)[O-])C(=O)O,O=C(O)C[C@H](C(=O)O)N(CC[O-])CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O	mol36910	O=C(O)CC(C(=O)O)N(CCO)CCN(CCO)C(CC(=O)O)C(=O)O
4.6399998664856	QSARToolbox	0	-1	O=C([O-])C[NH+](CCN(CCO)CCO)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCO)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CCO)CC(=O)[O-],O=C(O)CN(CCN(CCO)CCO)CC(=O)O	O=C([O-])C[NH+](CCN(CCO)CCO)CC(=O)[O-],O=C(O)CN(CCN(CC[O-])CCO)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCO)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCO)CC(=O)O	mol36911	O=C(O)CN(CCN(CCO)CCO)CC(=O)O
9.19999980926514	QSARToolbox	0	-1	OCCN(CCO)CCc1nnn[nH]1	OCCN(CCO)CCc1nnn[n-]1	mol13312	OCCN(CCO)CCc1nnn[nH]1
7.15999984741211	QSARToolbox	1	0	OCCN(CCO)Cc1cccc[nH+]1,OCC[NH+](CCO)Cc1ccccn1,OCCN(CC[OH2+])Cc1ccccn1	OCCN(CCO)Cc1ccccn1	mol36912	OCCN(CCO)Cc1ccccn1
5.92999982833862	QSARToolbox	1	0	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	OCCN(CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
1.79999995231628	QSARToolbox	0	-1	O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)[NH+](CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO	O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO	mol36913	O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO
5.80000019073486	QSARToolbox	1	0	OCCN(CCO)c1nc(N2CCCCC2)nc2c([NH+](CCO)CCO)nc(N3CCCCC3)nc12,OCCN(CCO)c1nc([NH+]2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)[nH+]c(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CC[OH2+])nc(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)[nH+]c2c(N(CCO)CCO)nc(N3CCCCC3)nc12	OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12	mol36914	OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12
4.73999977111816	QSARToolbox	1	0	OCC[NH+](CCOCCc1nnn[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1[nH]nn[nH+]1)CCc1nnn[nH]1,[OH2+]CCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nn[nH+][nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nnn[nH]1)CCc1[nH]nn[nH+]1,OCCN(CCOCCc1nnn[nH]1)CCc1n[nH+]n[nH]1,OCCN(CCOCCc1n[nH+]n[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nnn[nH]1)CCc1nn[nH+][nH]1	OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1	mol36915	OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1
4.23000001907349	QSARToolbox	1	0	OCCN(CCc1nnn[nH]1)CCc1[nH]nn[nH+]1,OCCN(CCc1nnn[nH]1)CCc1nn[nH+][nH]1,OCCN(CCc1nnn[nH]1)CCc1n[nH+]n[nH]1,OCC[NH+](CCc1nnn[nH]1)CCc1nnn[nH]1	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
7.82000017166138	QSARToolbox	1	0	OCCN1CCN(Cc2cccc(CN3CCN(CC[OH2+])CC3)n2)CC1,OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)[nH+]2)CC1,OCCN1CCN(Cc2cccc(C[NH+]3CCN(CCO)CC3)n2)CC1,OCCN1CCN(Cc2cccc(CN3CC[NH+](CCO)CC3)n2)CC1	OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1	mol36916	OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1
8.10000038146973	QSARToolbox	0	-1	O=C(C[S-])NCC[OH2+],OCCNC(=[OH+])C[S-],O=C(CS)NCCO	O=C(C[S-])NCCO,O=C(CS)[N-]CCO,O=C(CS)NCC[O-]	mol36917	O=C(CS)NCCO
2.8199999332428	QSARToolbox	0	-1	OCCNC(=S)S	OCCNC(=S)[S-]	mol15990	OCCNC(=S)S
6.67000007629395	QSARToolbox	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
7.92999982833862	QSARToolbox	2	1	OCCNCc1cc(C[NH2+]CC[OH2+])n[nH]1,OCC[NH2+]Cc1cc(C[NH2+]CCO)[nH]n1,OCC[NH2+]Cc1cc(CNCC[OH2+])n[nH]1,OCCNCc1cc(C[NH2+]CC[OH2+])[nH]n1,OCC[NH2+]Cc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(C[NH2+]CCO)[nH][nH+]1,OCCNCc1cc(C[NH2+]CCO)[nH+][nH]1,[OH2+]CCNCc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(CNCC[OH2+])[nH][nH+]1,OCCNCc1cc(CNCC[OH2+])[nH+][nH]1	OCCNCc1cc(CNCC[OH2+])n[nH]1,OCCNCc1cc(CNCCO)[nH+][nH]1,OCCNCc1cc(C[NH2+]CCO)n[nH]1,OCCNCc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(C[NH2+]CCO)[nH]n1	mol36918	OCCNCc1cc(CNCCO)[nH]n1
5.98999977111816	QSARToolbox	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
0.509999990463257	QSARToolbox	1	0	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc([NH2+]CCO)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCC[OH2+])cc2)c2ccccc21	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21	mol36919	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21
8.8100004196167	QSARToolbox	0	-1	O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1	O=C(OCCOCC[O-])c1cc(C(=O)OCCOCCO)[nH]n1,O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[n-]n1,O=C(OCCOCCO)c1cc(C(=O)OCCOCC[O-])[nH]n1	mol36920	O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1
3.90000009536743	QSARToolbox	0	-1	OCCS[C-](C=[N+](O)O)c1ccccc1,[O-][N+](O)=C[C@H](SCCO)c1ccccc1,[O-]CCS[C@@H](C=[N+](O)O)c1ccccc1	[O-]CCS[C-](C=[N+](O)O)c1ccccc1,[O-][N+]([O-])=C[C@H](SCCO)c1ccccc1,[O-][N+](O)=C[C-](SCCO)c1ccccc1,[O-]CCS[C@@H](C=[N+]([O-])O)c1ccccc1	mol36921	[O-][N+](O)=CC(SCCO)c1ccccc1
5.44999980926514	QSARToolbox	-1	-2	O=P(O)(O)SCC[O-]	""	mol36922	O=P(O)(O)SCCO
8.4399995803833	QSARToolbox	1	0	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1,O=C1C[N+](CC[O-])=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	mol36923	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
8.9399995803833	QSARToolbox	1	0	O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2N1	O=C1C[N+](CC[O-])=C(c2ccccc2F)c2cc(Br)ccc2N1,O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2[N-]1	mol36924	O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2N1
5.75	QSARToolbox	1	0	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2[nH]c(CCO)c[nH+]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
5.28999996185303	QSARToolbox	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
12.8999996185303	QSARToolbox	-1	-2	O=C([N-]CO)c1ccc(Cl)c(Cl)c1,O=C(NC[O-])c1ccc(Cl)c(Cl)c1	O=C([N-]C[O-])c1ccc(Cl)c(Cl)c1	mol27260	O=C(NCO)c1ccc(Cl)c(Cl)c1
13.1400003433228	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc([N+](=O)[O-])cc1,O=C([N-]CO)c1ccc([N+](=O)[O-])cc1	O=C([N-]C[O-])c1ccc([N+](=O)[O-])cc1	mol27241	O=C(NCO)c1ccc([N+](=O)[O-])cc1
13.0200004577637	QSARToolbox	-1	-2	O=C([N-]CO)c1cccc(Cl)c1,O=C(NC[O-])c1cccc(Cl)c1	O=C([N-]C[O-])c1cccc(Cl)c1	mol27229	O=C(NCO)c1cccc(Cl)c1
2.22000002861023	QSARToolbox	1	0	OC[NH2+]c1ccc(Cl)cc1	OCNc1ccc(Cl)cc1	mol13080	OCNc1ccc(Cl)cc1
6.3600001335144	QSARToolbox	0	-1	O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21	O=S1(=O)N=C[N-]c2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3O)c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3[O-])c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3O)c21	mol36925	O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21
6.03999996185303	QSARToolbox	1	0	OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(CCc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(CCc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(CCc3ccccc3)cn21,OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(CCc3ccccc3)nc2[C@H]1O	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21	mol36926	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
5.09000015258789	QSARToolbox	1	0	OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(CNc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C[NH2+]c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(CNc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(CNc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(CNc3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21	mol36927	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
4.3600001335144	QSARToolbox	1	0	O=[N+]([O-])c1cccc(OCc2cn3c([nH+]2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1	O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1	mol36928	O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1
4.3899998664856	QSARToolbox	1	0	OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(COc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(COc3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(COc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(COc3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21	mol36929	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
4.53999996185303	QSARToolbox	0	-1	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21	[O-][C@@H]1c2nc(-c3nnn[nH]3)cn2[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[n-]3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C-](O)c2nc(-c3nnn[nH]3)cn21,[O-][C@H]1[C@H](O)[C@@H](CO)n2cc(-c3nnn[nH]3)nc2[C@H]1O,[O-][C@H]1[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn2[C@@H]1CO	mol36930	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21
4.69999980926514	QSARToolbox	0	-1	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C([O-])c1cn2c([nH+]1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=C(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C([O-])c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C(O)c1cn2c(n1)[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=C(O)c1cn2c(n1)[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO	mol36931	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
4.76999998092651	QSARToolbox	1	0	OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(/C=C/c3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(/C=C/c3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(/C=C/c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(/C=C/c3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21	mol36932	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21
9.48999977111816	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1O	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1[O-],O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1[O-]	mol36933	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O
10.6499996185303	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36934	O=C(O)CN(CCCN(CC(=O)O)C[C@@H](CO)N(CC(=O)O)CC(=O)O)CC(=O)O
6.09999990463257	QSARToolbox	1	0	OC[C@H]1O[C@@H](C[NH+]2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CN2CCOCC2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H]([OH2+])[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O	mol36935	OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O
9.69999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](C[NH2+]C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CNC2CCCCC2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H]([OH2+])[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O	mol36936	OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
4.69999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H]([OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](C[NH2+]CC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CNCC(F)(F)F)O[C@H](C[OH2+])[C@@H]1O	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O	mol36937	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O
8.30000019073486	QSARToolbox	1	0	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[OH2+],OC[C@H]1O[C@@H](C[NH2+]Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H]([OH2+])[C@@H](O)[C@H]1O,O[C@@H]1[C@@H](O)[C@H](CNCc2ccccc2)O[C@H](C[OH2+])[C@@H]1O	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	mol36938	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
4.0	QSARToolbox	1	0	O[C@@H]1[C@@H](O)[C@H](CNc2ccccc2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[OH2+],OC[C@H]1O[C@@H](CNc2ccccc2)[C@H]([OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](C[NH2+]c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	mol36939	OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
7.67000007629395	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc([O-])cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	mol36940	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
5.90000009536743	QSARToolbox	1	0	O=C(Cn1cc[nH+]c1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	O=C(Cn1ccnc1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol36944	O=C(Cn1ccnc1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
6.61999988555908	QSARToolbox	1	0	O=C(Cn1cc[nH+]c1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	O=C(Cn1ccnc1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol36945	O=C(Cn1ccnc1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
1.0	QSARToolbox	0	-1	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O	mol36949	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
6.17000007629395	QSARToolbox	-1	-2	O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol36949	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
12.6999998092651	QSARToolbox	0	-1	OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO	mol36952	OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
4.01000022888184	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	mol4512	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
7.0	QSARToolbox	0	-1	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol36953	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
5.48999977111816	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1ccc2c1ncn1ccnc21,OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2ccc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2ccc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol36954	OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
5.19999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(OCc3ccccc3)nc3nccn3c21,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)[nH+]c4nccn4c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4[nH+]ccn4c32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O	mol36955	OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O
7.09999990463257	QSARToolbox	-2	-3	O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol36956	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C[O-],O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO	mol36957	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1CO	O=C([O-])c1cccc(Br)c1CO	mol2072	O=C(O)c1cccc(Br)c1CO
3.26999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1CO	O=C([O-])c1cccc(Cl)c1CO	mol1009	O=C(O)c1cccc(Cl)c1CO
3.1800000667572	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1CO	O=C([O-])c1cccc(I)c1CO	mol2081	O=C(O)c1cccc(I)c1CO
6.38000011444092	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.67000007629395	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.38500022888184	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
3.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1CO	O=C(O)c1ccc(Br)cc1C[O-],O=C([O-])c1ccc(Br)cc1CO	mol36958	O=C(O)c1ccc(Br)cc1CO
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1CO	O=C(O)c1ccc(Cl)cc1C[O-],O=C([O-])c1ccc(Cl)cc1CO	mol36959	O=C(O)c1ccc(Cl)cc1CO
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1CO	O=C(O)c1ccc(I)cc1C[O-],O=C([O-])c1ccc(I)cc1CO	mol36960	O=C(O)c1ccc(I)cc1CO
6.98999977111816	QSARToolbox	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1CO	O=C(O)c1cc(Br)ccc1C[O-],O=C([O-])c1cc(Br)ccc1CO	mol36961	O=C(O)c1cc(Br)ccc1CO
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1CO	O=C(O)c1cc(Cl)ccc1C[O-],O=C([O-])c1cc(Cl)ccc1CO	mol36962	O=C(O)c1cc(Cl)ccc1CO
12.1999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)Cc1cc(CO)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(CO)ccc1O,O=C(O)CN(CC(=O)O)Cc1cc(C[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc(C[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(CO)ccc1[O-]	O=C([O-])CN(CC(=O)O)Cc1cc(C[O-])ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(CO)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(C[O-])ccc1O	mol36963	O=C(O)CN(CC(=O)O)Cc1cc(CO)ccc1O
3.14000010490417	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1CO	O=C([O-])c1cc([N+](=O)[O-])ccc1CO	mol13299	O=C(O)c1cc([N+](=O)[O-])ccc1CO
2.25	QSARToolbox	0	-1	O=C(O)c1c(Br)cccc1CO	O=C([O-])c1c(Br)cccc1CO	mol1038	O=C(O)c1c(Br)cccc1CO
2.25999999046326	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1CO	O=C([O-])c1c(Cl)cccc1CO	mol1013	O=C(O)c1c(Cl)cccc1CO
12.9200000762939	QSARToolbox	0	-1	O=CC=CNc1ccccc1CO	O=CC=C[N-]c1ccccc1CO,O=CC=CNc1ccccc1C[O-]	mol36964	O=CC=CNc1ccccc1CO
11.460000038147	QSARToolbox	0	-1	OCc1nc2cc(Cl)ccc2[nH]1	OCc1nc2cc(Cl)ccc2[n-]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
2.21000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(CO)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1	mol13471	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1
2.61999988555908	QSARToolbox	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
3.35999989509583	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=[N+]([O-])O)cc1	O=[N+]([O-])c1ccc(C=[N+]([O-])[O-])cc1	mol36967	O=[N+]([O-])c1ccc(C=[N+]([O-])O)cc1
9.26000022888184	QSARToolbox	0	-1	O=C(c1ccc(Cl)cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc(Cl)cc1)N([O-])c1cccc(Cl)c1	mol36968	O=C(c1ccc(Cl)cc1)N(O)c1cccc(Cl)c1
9.11999988555908	QSARToolbox	0	-1	O=C(c1ccc([N+](=O)[O-])cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc([N+](=O)[O-])cc1)N([O-])c1cccc(Cl)c1	mol36969	O=C(c1ccc([N+](=O)[O-])cc1)N(O)c1cccc(Cl)c1
3.52999997138977	QSARToolbox	0	-1	O=NN(O)c1cc(Cl)ccc1Cl	O=NN([O-])c1cc(Cl)ccc1Cl	mol36970	O=NN(O)c1cc(Cl)ccc1Cl
3.84999990463257	QSARToolbox	0	-1	O=NN(O)c1ccc(Cl)c(Cl)c1	O=NN([O-])c1ccc(Cl)c(Cl)c1	mol36971	O=NN(O)c1ccc(Cl)c(Cl)c1
3.97000002861023	QSARToolbox	0	-1	O=NN(O)c1ccc(-c2ccccc2)cc1	O=NN([O-])c1ccc(-c2ccccc2)cc1	mol24848	O=NN(O)c1ccc(-c2ccccc2)cc1
4.01999998092651	QSARToolbox	0	-1	O=NN(O)c1cccc(Cl)c1	O=NN([O-])c1cccc(Cl)c1	mol36972	O=NN(O)c1cccc(Cl)c1
3.77999997138977	QSARToolbox	0	-1	O=NN(O)c1ccccc1Cl	O=NN([O-])c1ccccc1Cl	mol36973	O=NN(O)c1ccccc1Cl
9.30000019073486	QSARToolbox	0	-1	O=C(c1ccc(Br)cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc(Br)cc1)N([O-])c1cccc(Cl)c1	mol36974	O=C(c1ccc(Br)cc1)N(O)c1cccc(Cl)c1
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8.52999973297119	QSARToolbox	-2	-3	O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCN1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCN1,O=C1CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCN1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1	O=C1CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCN1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1	mol36982	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1
8.52999973297119	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCC[N-]1,O=C1CCC(=O)N([O-])CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	mol36983	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1
8.60000038146973	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCC[N-]1,O=C1CCC(=O)N([O-])CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1	mol36984	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1
8.48999977111816	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1	mol36985	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1
5.30000019073486	QSARToolbox	1	0	O=NC(Cc1ccccc1)=[NH+]O	O=NC(Cc1ccccc1)=NO	mol32453	O=NC(Cc1ccccc1)=NO
1.5	QSARToolbox	0	-1	O=C(O)C(Cl)=NO,O=C([O-])C(Cl)=[NH+]O	O=C(O)C(Cl)=N[O-],O=C([O-])C(Cl)=NO	mol15999	O=C(O)C(Cl)=NO
4.90000009536743	QSARToolbox	1	0	O=NC(=[NH+]O)c1ccccc1	O=NC(=NO)c1ccccc1	mol32431	O=NC(=NO)c1ccccc1
6.67999982833862	QSARToolbox	0	-1	[O-]N=C(C(O)=[NH+]O)c1ccccc1,[O-]C(=NO)C(=[NH+]O)c1ccccc1,[O-]N=C(O)C(=[NH+]O)c1ccccc1,ON=C(O)C(=NO)c1ccccc1	[O-]N=C(O)C(=NO)c1ccccc1,[O-]N=C([O-])C(=[NH+]O)c1ccccc1,[O-]C(=NO)C(=NO)c1ccccc1,[O-]N=C(C(O)=NO)c1ccccc1	mol36986	ON=C(O)C(=NO)c1ccccc1
8.60000038146973	QSARToolbox	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2c[nH+][nH]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[nH]c21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[nH]c21,O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[n-]c21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[n-]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[n-]c21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2cn[nH]c21	mol14605	O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[nH]c21
7.15000009536743	QSARToolbox	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH][nH+]cc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=NO)c2[n-]ncc21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[n-]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[n-]ncc21	mol14606	O=C1C=C(S(=O)(=O)O)C(=NO)c2[nH]ncc21
7.75	QSARToolbox	-1	-2	O=C1C=C(S(=O)(=O)O)c2[nH]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)O)c2[n-]ncc2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2[nH][nH+]cc2C1=N[O-]	O=C1C=C(S(=O)(=O)O)c2[n-]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2[n-]ncc2C1=NO	mol14604	O=C1C=C(S(=O)(=O)O)c2[nH]ncc2C1=NO
5.84999990463257	QSARToolbox	1	0	O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=NO	O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO	mol14602	O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO
5.76999998092651	QSARToolbox	0	-1	O=C1C=Cc2ns[nH+]c2C1=N[O-],O=C1C=Cc2nsnc2C1=NO,O=C1C=Cc2[nH+]snc2C1=N[O-]	O=C1C=Cc2nsnc2C1=N[O-]	mol36987	O=C1C=Cc2nsnc2C1=NO
5.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])C1=CC(=NO)C=C([N+](=O)[O-])C12OCCO2	O=[N+]([O-])C1=CC(=N[O-])C=C([N+](=O)[O-])C12OCCO2	mol36988	O=[N+]([O-])C1=CC(=NO)C=C([N+](=O)[O-])C12OCCO2
1.79999995231628	QSARToolbox	1	0	CN(CCSCCN(C)CC(O)=[OH+])CC(=O)O,C[NH+](CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCSCC[NH+](C)CC(=O)O)CC(=O)O	CN(CCSCCN(C)CC(=O)O)CC(=O)O,CN(CCSCC[NH+](C)CC(=O)[O-])CC(=O)O,CN(CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],C[NH+](CCSCC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol36990	CN(CCSCCN(C)CC(=O)O)CC(=O)O
1.60000002384186	QSARToolbox	1	0	CN(CCSCCN(C)CC(O)=[OH+])CC(=O)O,C[NH+](CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCSCC[NH+](C)CC(=O)O)CC(=O)O	CN(CCSCCN(C)CC(=O)O)CC(=O)O,CN(CCSCC[NH+](C)CC(=O)[O-])CC(=O)O,CN(CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],C[NH+](CCSCC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol36990	CN(CCSCCN(C)CC(=O)O)CC(=O)O
2.91000008583069	QSARToolbox	0	-1	O=C(O)[C@@]1(O)CCCC[C@]1(O)C(=O)O	O=C(O)[C@@]1([O-])CCCC[C@]1(O)C(=O)O,O=C([O-])[C@@]1(O)CCCC[C@]1(O)C(=O)O	mol36991	O=C(O)[C@@]1(O)CCCC[C@]1(O)C(=O)O
5.90999984741211	QSARToolbox	-1	-2	N[C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
4.0	QSARToolbox	5	4	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1[nH+]c(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1	mol36992	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1
3.59999990463257	QSARToolbox	5	4	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1[nH+]c(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1	mol36993	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1
9.07999992370606	QSARToolbox	2	1	CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	CC(C)CNC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1,CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,CC(C)C[N-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1,CC(C)CNC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1	mol36995	CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
10.6999998092651	QSARToolbox	1	0	CC(Cn1cc[n+](C)c1)=NO	CC(Cn1cc[n+](C)c1)=N[O-],[CH2-][n+]1ccn(CC(C)=NO)c1	mol36996	CC(Cn1cc[n+](C)c1)=NO
8.69999980926514	QSARToolbox	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
3.70000004768372	QSARToolbox	1	0	CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C	CCCCCCCCCCC[CH-][n+]1cc(CO)c(C=O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c([O-])c1C,CCCCCCCCCCCC[n+]1cc(C[O-])c(C=O)c(O)c1C	mol36997	CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C
2.33999991416931	QSARToolbox	1	0	CCCC[P+](CCCC)(CCCC)CC(=O)O	CCCC[P+](CCCC)(CCCC)CC(=O)[O-]	mol12011	CCCC[P+](CCCC)(CCCC)CC(=O)O
1.25999999046326	QSARToolbox	2	1	CCN(CC)c1ccc(N=Nc2[nH+]n(C)c[n+]2C)cc1,CCN(CC)c1ccc(N=[NH+]c2nn(C)c[n+]2C)cc1,CC[NH+](CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1	CCN(CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1	mol36998	CCN(CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1
8.30000019073486	QSARToolbox	1	0	CN(C)C(=[NH+]c1c(Cl)cccc1Cl)N1CCOCC1	CN(C)C(=Nc1c(Cl)cccc1Cl)N1CCOCC1	mol36999	CN(C)C(=Nc1c(Cl)cccc1Cl)N1CCOCC1
7.67000007629395	QSARToolbox	2	1	C[NH+](C)CCC[N+](C)(C)C	CN(C)CCC[N+](C)(C)C	mol37000	CN(C)CCC[N+](C)(C)C
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[N+](C)(C)C	CN(C)CC[N+](C)(C)C	mol37001	CN(C)CC[N+](C)(C)C
2.64000010490417	QSARToolbox	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
2.59999990463257	QSARToolbox	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
1.50999999046326	QSARToolbox	2	1	C[N+]1=C(/C=C/c2ccc([NH+](C)CCCl)cc2)C(C)(C)c2ccccc21	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29934	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
9.0600004196167	QSARToolbox	2	1	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,CNC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1,C[N-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	mol37002	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
2.88000011444092	QSARToolbox	1	0	""	""	mol37004	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@@H]2O)ccc1O
2.00999999046326	QSARToolbox	0	-1	""	""	mol37005	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@@H]2O)ccc1O
2.25999999046326	QSARToolbox	0	-1	""	""	mol37006	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
1.96000003814697	QSARToolbox	0	-1	""	""	mol37007	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
8.19999980926514	QSARToolbox	1	0	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	COc1cc2c(cc1[O-])CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	mol19545	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
4.40000009536743	QSARToolbox	1	0	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c(O)c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c(O)c1	mol37009	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1
7.61999988555908	QSARToolbox	0	-1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c(O)c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c(O)c1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc([O-])c(O)c1,COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c([O-])c1	mol37009	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1
5.03999996185303	QSARToolbox	1	0	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)cc1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)cc1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])cc1	mol37010	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)cc1
8.60000038146973	QSARToolbox	1	0	COc1ccc(O)cc1[N+](C)(C)C	COc1ccc([O-])cc1[N+](C)(C)C	mol37012	COc1ccc(O)cc1[N+](C)(C)C
2.29999995231628	QSARToolbox	1	0	COc1ccc(C(=O)N[S+](C)C)cc1	COc1ccc(C(=O)[N-][S+](C)C)cc1	mol37013	COc1ccc(C(=O)N[S+](C)C)cc1
3.57999992370605	QSARToolbox	1	0	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c([O-])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc([O-])c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	mol37017	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
4.51000022888184	QSARToolbox	1	0	C[N+](C)(C)CCCCCC(=O)O	C[N+](C)(C)CCCCCC(=O)[O-]	mol37018	C[N+](C)(C)CCCCCC(=O)O
7.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
8.17000007629395	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
7.48000001907349	QSARToolbox	1	0	C[N+](C)(C)c1cc(Br)ccc1O	C[N+](C)(C)c1cc(Br)ccc1[O-]	mol37019	C[N+](C)(C)c1cc(Br)ccc1O
4.34999990463257	QSARToolbox	1	0	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1[O-]	mol13244	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O
8.35999965667725	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1	C[N+](C)(C)c1ccc(C(=N[O-])C(F)(F)F)cc1	mol37020	C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1
8.22999954223633	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=NO)C(F)(F)F)c1	C[N+](C)(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol37021	C[N+](C)(C)c1cccc(C(=NO)C(F)(F)F)c1
7.38000011444092	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=NO)C(F)(F)F	C[N+](C)(C)c1ccccc1C(=N[O-])C(F)(F)F	mol37022	C[N+](C)(C)c1ccccc1C(=NO)C(F)(F)F
1.62000000476837	QSARToolbox	1	0	C[N+]1(C)CC(=O)CC(=O)C1	C[N+]1(C)[CH-]C(=O)CC(=O)C1,C[N+]1(C)CC(=O)[CH-]C(=O)C1	mol37023	C[N+]1(C)CC(=O)CC(=O)C1
1.9099999666214	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol14226	C[N+]1(CC(=O)O)CCCCC1
2.04999995231628	QSARToolbox	1	0	Cc1ccc(C(=O)N[S+](C)C)cc1	Cc1ccc(C(=O)[N-][S+](C)C)cc1	mol37024	Cc1ccc(C(=O)N[S+](C)C)cc1
1.70000004768372	QSARToolbox	1	0	C[S+](C)NC(=O)c1ccccc1	C[S+](C)[N-]C(=O)c1ccccc1	mol37026	C[S+](C)NC(=O)c1ccccc1
2.26999998092651	QSARToolbox	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
7.15000009536743	QSARToolbox	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
4.11999988555908	QSARToolbox	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
7.88000011444092	QSARToolbox	1	0	Cn1cc[n+](CC(=O)NO)c1	Cn1cc[n+](CC(=O)N[O-])c1,Cn1cc[n+](CC(=O)[N-]O)c1,Cn1cc[n+]([CH-]C(=O)NO)c1	mol31410	Cn1cc[n+](CC(=O)NO)c1
9.44999980926514	QSARToolbox	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
4.0	QSARToolbox	1	0	Cc1c(O)c(C=O)c(CO)c[n+]1C	Cc1c([O-])c(C=O)c(CO)c[n+]1C,[CH2-][n+]1cc(CO)c(C=O)c(O)c1C,Cc1c(O)c(C=O)c(C[O-])c[n+]1C	mol37028	Cc1c(O)c(C=O)c(CO)c[n+]1C
2.25	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12	Cc1cc(-c2ccccc2)[o+]c2cc([O-])ccc12	mol26532	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12
9.90999984741211	QSARToolbox	1	0	Cc1cc[n+](CC(=NO)c2ccccc2)c2ccccc12	Cc1cc[n+](CC(=N[O-])c2ccccc2)c2ccccc12,Cc1cc[n+]([CH-]C(=NO)c2ccccc2)c2ccccc12	mol37029	Cc1cc[n+](CC(=NO)c2ccccc2)c2ccccc12
9.85999965667725	QSARToolbox	1	0	Cc1ccc2c(ccc[n+]2CC(=NO)c2ccccc2)c1	Cc1ccc2c(ccc[n+]2CC(=N[O-])c2ccccc2)c1,Cc1ccc2c(ccc[n+]2[CH-]C(=NO)c2ccccc2)c1	mol37030	Cc1ccc2c(ccc[n+]2CC(=NO)c2ccccc2)c1
1.89999997615814	QSARToolbox	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
2.02999997138977	QSARToolbox	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
3.82999992370605	QSARToolbox	1	0	Cn1cc[n+](CCCC(=O)O)c1	Cn1cc[n+](CCCC(=O)[O-])c1,Cn1cc[n+]([CH-]CCC(=O)O)c1	mol37031	Cn1cc[n+](CCCC(=O)O)c1
4.1100001335144	QSARToolbox	1	0	Cn1cc[n+](CCCC(=O)O)c1	Cn1cc[n+](CCCC(=O)[O-])c1,Cn1cc[n+]([CH-]CCC(=O)O)c1	mol37031	Cn1cc[n+](CCCC(=O)O)c1
9.02999973297119	QSARToolbox	2	1	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,NC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1,[NH-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1	mol37032	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
1.6599999666214	QSARToolbox	2	1	[NH3+]c1ccc([I+]c2ccccc2)cc1	Nc1ccc([I+]c2ccccc2)cc1	mol13417	Nc1ccc([I+]c2ccccc2)cc1
1.87000000476837	QSARToolbox	2	1	[NH3+]c1cccc([I+]c2ccccc2)c1	Nc1cccc([I+]c2ccccc2)c1	mol13419	Nc1cccc([I+]c2ccccc2)c1
3.46000003814697	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol37034	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1
3.65000009536743	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol37034	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1
2.63000011444092	QSARToolbox	1	0	O=C([O-])CSc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1,O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1,O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	mol37035	O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
1.76999998092651	QSARToolbox	1	0	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol12274	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
1.33000004291534	QSARToolbox	1	0	O=C(O)Cn1cc[n+](CC(=O)O)c1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	mol37036	O=C(O)Cn1cc[n+](CC(=O)O)c1
1.44000005722046	QSARToolbox	1	0	O=C(O)Cn1cc[n+](CC(=O)O)c1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	mol37036	O=C(O)Cn1cc[n+](CC(=O)O)c1
4.57000017166138	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1,[O-]c1ccc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O,[O-]c1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O	mol37037	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
4.1399998664856	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)[o+]c2c1,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@@H]1CO,[O-]c1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12,[O-]C[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol37038	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
4.5	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@H]1[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@@H]1CO,[O-]c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)[o+]c2c1,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@H]1O,[O-]c1ccc(-c2[o+]c3cc(O)ccc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]C[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol37039	OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
9.71000003814697	QSARToolbox	1	0	ON=C(C[n+]1ccc2ccccc2c1)c1ccccc1	ON=C([CH-][n+]1ccc2ccccc2c1)c1ccccc1,[O-]N=C(C[n+]1ccc2ccccc2c1)c1ccccc1	mol37040	ON=C(C[n+]1ccc2ccccc2c1)c1ccccc1
9.81999969482422	QSARToolbox	1	0	ON=C(C[n+]1cccc2ccccc21)c1ccccc1	[O-]N=C(C[n+]1cccc2ccccc21)c1ccccc1,ON=C([CH-][n+]1cccc2ccccc21)c1ccccc1	mol37041	ON=C(C[n+]1cccc2ccccc21)c1ccccc1
6.69999980926514	QSARToolbox	1	0	O=C(CC[n+]1ccc(C=NO)cc1)c1ccccc1	O=C([CH-]C[n+]1ccc(C=NO)cc1)c1ccccc1,O=C(C[CH-][n+]1ccc(C=NO)cc1)c1ccccc1,O=C(CC[n+]1ccc(C=N[O-])cc1)c1ccccc1	mol37042	O=C(CC[n+]1ccc(C=NO)cc1)c1ccccc1
7.46000003814697	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
8.60999965667725	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
9.05000019073486	QSARToolbox	1	0	O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C=NO)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C=N[O-])c1,O=C([CH-][n+]1cccc(C=NO)c1)[CH-][n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=N[O-])c1	mol37043	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C=NO)c1
9.0	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1	O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)NC2CCCC2)c1,O=C([CH-][n+]1cccc(C(=O)NC2CCCC2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]C2CCCC2)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1	mol37044	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1
9.07999992370606	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1,O=C([CH-][n+]1cccc(C(=O)NC2CCCCC2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]C2CCCCC2)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1	mol37045	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1
9.02999973297119	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1,O=C([CH-][n+]1cccc(C(=O)Nc2ccccc2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]c2ccccc2)c1	mol37046	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1
9.23999977111816	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1	O=C([CH-][n+]1cccc(C(=O)OC2CCCCC2)c1)C[n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1	mol37047	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1
4.0	QSARToolbox	1	0	Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1	[O-]c1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1,[O-]c1ccc2ccc(-c3ccc(O)cc3)[o+]c2c1	mol5671	Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1
4.34999990463257	QSARToolbox	1	0	Oc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1	[O-]c1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1O,[O-]c1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1,[O-]c1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O	mol37049	Oc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1
8.6899995803833	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
8.21000003814697	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
5.98000001907349	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
7.53000020980835	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
8.63000011444092	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
5.59999990463257	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C=[NH+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1O	Cc1ncc(C[O-])c(C=N[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1O	mol37051	Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1O
7.21999979019165	QSARToolbox	0	-1	Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-]	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(C[O-])c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1[O-]	mol37052	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O
3.09999990463257	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(C[OH2+])c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(O)=[OH+])C(C)C)c1O	Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-]	mol37052	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O
3.80999994277954	QSARToolbox	2	1	c1ccc(CC[N+]23CCC(CC2)CC3)[nH+]c1	c1ccc(CC[N+]23CCC(CC2)CC3)nc1	mol37053	c1ccc(CC[N+]23CCC(CC2)CC3)nc1
4.84999990463257	QSARToolbox	2	1	c1cc(CC[N+]23CCC(CC2)CC3)cc[nH+]1	c1cc(CC[N+]23CCC(CC2)CC3)ccn1	mol37054	c1cc(CC[N+]23CCC(CC2)CC3)ccn1
4.73999977111816	QSARToolbox	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
10.0100002288818	QSARToolbox	-2	-3	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=N)NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)([O-])O,CN(CC(=O)O)C(=N)[N-]P(=O)([O-])O,CN(CC(=O)[O-])C(=N)[N-]P(=O)(O)O,CN(CC(=O)O)C(=[N-])[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)([O-])O	CN(CC(=O)[O-])C(=N)[N-]P(=O)([O-])O,CN(CC(=O)O)C(=N)[N-]P(=O)([O-])[O-],CN(CC(=O)[O-])C(=[N-])[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)([O-])[O-],CN(CC(=O)[O-])C(=[N-])NP(=O)([O-])O,CN(CC(=O)O)C(=[N-])[N-]P(=O)([O-])O,CN(CC(=O)O)C(=[N-])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
1.00999999046326	QSARToolbox	1	0	CN(CC(=O)O)C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
9.89999961853027	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[N-]CCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol37055	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.8999996185303	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C	mol37056	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
4.38000011444092	QSARToolbox	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
6.90000009536743	QSARToolbox	0	-1	COc1cc(C)nc(N2N=C(C)CC2=O)n1	COc1cc(C)nc(-n2nc(C)[cH-]c2=O)n1	mol37057	COc1cc(C)nc(N2N=C(C)CC2=O)n1
6.32999992370606	QSARToolbox	2	1	COc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	COc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,COc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11893	COc1cc(CN(C)C)c(O)c(CN(C)C)c1
3.40000009536743	QSARToolbox	0	-1	COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	COc1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1	mol37058	COc1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1
5.09000015258789	QSARToolbox	1	0	COc1cc(Cc2c(N)nc([NH3+])nc2SC)cc(OC)c1OC,COc1cc(Cc2c([NH3+])nc(N)nc2SC)cc(OC)c1OC,COc1cc(Cc2c(N)nc(N)[nH+]c2SC)cc(OC)c1OC,COc1cc(Cc2c(SC)nc(N)[nH+]c2N)cc(OC)c1OC	COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC	mol37059	COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC
7.23000001907349	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)nc2N)cc(O)c1O,COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c([NH3+])nc2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc([O-])c1O,COc1cc(Cc2cnc(N)[nH+]c2N)cc(O)c1O,COc1cc(Cc2cnc(N)nc2[NH3+])cc(O)c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(O)c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2N)cc(O)c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc([O-])c1O	COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc(N)[nH+]c2N)cc([O-])c1O,COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c(N)nc2N)cc([O-])c1O,COc1cc(Cc2cnc([NH3+])nc2N)cc([O-])c1O,COc1cc(Cc2cnc(N)nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c(N)nc2N)cc(O)c1[O-],COc1cc(Cc2cnc(N)nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc(N)nc2N)cc(O)c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc([O-])c1[O-]	mol37060	COc1cc(Cc2cnc(N)nc2N)cc(O)c1O
7.01999998092651	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1-n1cccc1,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1-n1cccc1,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1-n1cccc1,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1-n1cccc1	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1	mol37061	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1
7.15000009536743	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc([NH3+])nc2N)cc(OCc2ccccc2)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1OC	mol37062	COc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1OC
2.0	QSARToolbox	1	0	COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(O)=[OH+])c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(O)=[OH+])ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1	COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1	mol37063	COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1
4.17000007629395	QSARToolbox	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
8.22000026702881	QSARToolbox	-1	-2	COc1cc(N)ccc1P(=O)([O-])O,COc1cc([NH3+])ccc1P(=O)([O-])[O-]	COc1cc(N)ccc1P(=O)([O-])[O-]	mol28976	COc1cc(N)ccc1P(=O)(O)O
4.17000007629395	QSARToolbox	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
7.25	QSARToolbox	1	0	COc1cc(OC)c(Cl)c(Cc2c[nH+]c(N)nc2N)c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2[NH3+])c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc(N)[nH+]c2N)c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc([NH3+])nc2N)c1Cl	COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2N)c1Cl	mol37064	COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2N)c1Cl
8.84000015258789	QSARToolbox	1	0	COc1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol37065	COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
7.23999977111816	QSARToolbox	1	0	COc1cc(OC)c(OC)cc1Cc1cnc(N)[nH+]c1N,COc1cc(OC)c(OC)cc1Cc1cnc([NH3+])nc1N,COc1cc(OC)c(OC)cc1Cc1c[nH+]c(N)nc1N,COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1[NH3+]	COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N	mol37066	COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
6.25	QSARToolbox	2	1	COc1cc(OC)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-]	COc1cc(OC)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	mol37067	COc1cc(OC)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
11.2600002288818	QSARToolbox	0	-1	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	COc1cc(/C=C/C(=O)/C=C([O-])/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	mol37068	COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
12.6999998092651	QSARToolbox	-1	-2	COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccccc2)ccc1[O-],COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2ccccc2)ccc1O	COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2ccccc2)ccc1[O-]	mol37069	COc1cc(/C=C/C(O)=CC(=O)/C=C/c2ccccc2)ccc1O
10.6999998092651	QSARToolbox	0	-1	COc1cc(/C=C/CO)ccc1O	COc1cc(/C=C/CO)ccc1[O-]	mol11236	COc1cc(/C=C/CO)ccc1O
3.48000001907349	QSARToolbox	1	0	COc1cc(-c2ncn(CC[OH2+])n2)c(N)c(OC)c1OC,COc1cc(-c2ncn(CCO)n2)c([NH3+])c(OC)c1OC,COc1cc(-c2nn(CCO)c[nH+]2)c(N)c(OC)c1OC,COc1cc(-c2ncn(CCO)[nH+]2)c(N)c(OC)c1OC	COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC	mol37070	COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC
8.39999961853027	QSARToolbox	0	-1	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1[O-]	mol37071	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O
3.70000004768372	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2ccc[nH+]c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2n1	mol14716	COc1cc([S+](C)[O-])ccc1-c1cn2cccnc2n1
2.46000003814697	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1	mol15049	COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1
2.88000011444092	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
4.73999977111816	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
6.17000007629395	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
3.90000009536743	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
9.0	QSARToolbox	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
8.40999984741211	QSARToolbox	0	-1	COc1cc(C(=O)N(C)O)ccc1C	COc1cc(C(=O)N(C)[O-])ccc1C	mol31433	COc1cc(C(=O)N(C)O)ccc1C
7.84999990463257	QSARToolbox	1	0	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=N[N-]c1ccc([N+](=O)[O-])cc1)c1ccccc1	mol37072	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
7.57000017166138	QSARToolbox	0	-1	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[O-]	mol37073	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
5.26000022888184	QSARToolbox	1	0	COc1cc(C=[NH+]c2ccc(-c3ccc(N)cc3)cc2)ccc1O,COc1cc(C=[NH+]c2ccc(-c3ccc([NH3+])cc3)cc2)ccc1[O-],COc1cc(C=Nc2ccc(-c3ccc([NH3+])cc3)cc2)ccc1O	COc1cc(C=[NH+]c2ccc(-c3ccc(N)cc3)cc2)ccc1[O-],COc1cc(C=Nc2ccc(-c3ccc(N)cc3)cc2)ccc1O,COc1cc(C=Nc2ccc(-c3ccc([NH3+])cc3)cc2)ccc1[O-]	mol37074	COc1cc(C=Nc2ccc(-c3ccc(N)cc3)cc2)ccc1O
7.21999979019165	QSARToolbox	-1	-2	COc1cc(C=[NH+]c2ccc(C(=O)NCC(=O)[O-])cc2)ccc1[O-],COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)O)cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1[O-]	COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1[O-],COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)[O-])cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)O)cc2)ccc1[O-]	mol37075	COc1cc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O
4.78000020980835	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.82999992370606	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82000017166138	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.78999996185303	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
-1.5	QSARToolbox	1	0	Oc1[nH+]c2ccccc2c2ccccc12	Oc1nc2ccccc2c2ccccc12	mol5037	Oc1nc2ccccc2c2ccccc12
4.34999990463257	QSARToolbox	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.72000026702881	QSARToolbox	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.3899998664856	QSARToolbox	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.68000030517578	QSARToolbox	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
5.30999994277954	QSARToolbox	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.47000026702881	QSARToolbox	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.34999990463257	QSARToolbox	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.19999980926514	QSARToolbox	1	0	c1ccc2cc3nc[nH+]cc3cc2c1,c1ccc2cc3[nH+]cncc3cc2c1	c1ccc2cc3ncncc3cc2c1	mol26584	c1ccc2cc3ncncc3cc2c1
7.84999990463257	QSARToolbox	1	0	C[C@@H]([NH3+])CC#N	C[C@@H](N)CC#N	mol5865	CC(N)CC#N
6.57999992370606	QSARToolbox	1	0	[NH3+]CC(Cl)(Cl)C(Cl)(Cl)Cl	NCC(Cl)(Cl)C(Cl)(Cl)Cl	mol1468	NCC(Cl)(Cl)C(Cl)(Cl)Cl
6.0	QSARToolbox	1	0	[NH3+]CC(Cl)(Cl)CCl	NCC(Cl)(Cl)CCl	mol1880	NCC(Cl)(Cl)CCl
9.38799953460693	QSARToolbox	1	0	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	CC[C@H](N)CN	mol5902	CCC(N)CN
6.39900016784668	QSARToolbox	2	1	CC[C@H]([NH3+])C[NH3+]	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	mol5902	CCC(N)CN
3.55999994277954	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
3.5	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
2.25	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
-2.84999990463257	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	CC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol5973	CC(=O)c1ccc(N)c([N+](=O)[O-])c1
3.30999994277954	QSARToolbox	1	0	CC(=O)c1ccc(Sc2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1	mol2532	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1
3.69000005722046	QSARToolbox	1	0	Nc1cc(Br)ccc1[NH3+],Nc1ccc(Br)cc1[NH3+]	Nc1ccc(Br)cc1N	mol5975	Nc1ccc(Br)cc1N
2.9300000667572	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
2.6800000667572	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
1.96000003814697	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
-2.26999998092651	QSARToolbox	2	1	N#Cc1ccc([NH3+])c([NH3+])c1	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
3.6800000667572	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.40000009536743	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.5699999332428	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
4.82999992370606	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
3.92000007629395	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
4.76000022888184	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(Br)c([N+](=O)[O-])c1	Nc1ccc(Br)c([N+](=O)[O-])c1	mol1648	Nc1ccc(Br)c([N+](=O)[O-])c1
-1.48000001907349	QSARToolbox	1	0	[NH3+]c1cc(Br)ccc1[N+](=O)[O-]	Nc1cc(Br)ccc1[N+](=O)[O-]	mol2205	Nc1cc(Br)ccc1[N+](=O)[O-]
0.740000009536743	QSARToolbox	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
0.779999971389771	QSARToolbox	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
3.78999996185303	QSARToolbox	2	1	CCCCc1ccc([NH+](CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1	CCCCc1ccc(N(CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1,CCCCc1ccc([NH+](CC[C@H]2CN(C)CCO2)C2CCCCC2)cc1	mol37076	CCCCc1ccc(N(CCC2CN(C)CCO2)C2CCCCC2)cc1
-2.49000000953674	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol6028	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
5.90000009536743	QSARToolbox	1	0	CCOC(=O)COc1ccc([NH3+])cc1	CCOC(=O)COc1ccc(N)cc1	mol2208	CCOC(=O)COc1ccc(N)cc1
4.0	QSARToolbox	1	0	CCSc1ccc([NH3+])cc1	CCSc1ccc(N)cc1	mol2214	CCSc1ccc(N)cc1
-0.550000011920929	QSARToolbox	1	0	[NH3+]c1cc(O)ccc1[N+](=O)[O-]	[NH3+]c1cc([O-])ccc1[N+](=O)[O-],Nc1cc(O)ccc1[N+](=O)[O-]	mol6050	Nc1cc(O)ccc1[N+](=O)[O-]
1.39999997615814	QSARToolbox	1	0	CC(C)S(=O)(=O)c1ccc([NH3+])cc1	CC(C)S(=O)(=O)c1ccc(N)cc1	mol1690	CC(C)S(=O)(=O)c1ccc(N)cc1
3.89000010490417	QSARToolbox	1	0	CC(C)Sc1ccc([NH3+])cc1	CC(C)Sc1ccc(N)cc1	mol1691	CC(C)Sc1ccc(N)cc1
2.73000001907349	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1C	COC(=O)c1ccc(N)cc1C	mol1692	COC(=O)c1ccc(N)cc1C
-2.60999989509583	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-2.5699999332428	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
3.35999989509583	QSARToolbox	1	0	COc1ccc([NH3+])cc1[N+](=O)[O-]	COc1ccc(N)cc1[N+](=O)[O-]	mol1695	COc1ccc(N)cc1[N+](=O)[O-]
-4.46000003814697	QSARToolbox	1	0	CSc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol6059	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-0.280000001192093	QSARToolbox	1	0	CSc1ccc([NH3+])c([N+](=O)[O-])c1	CSc1ccc(N)c([N+](=O)[O-])c1	mol1709	CSc1ccc(N)c([N+](=O)[O-])c1
3.24000000953674	QSARToolbox	1	0	[NH3+]c1cccc(OC(F)(F)C(F)(F)F)c1	Nc1cccc(OC(F)(F)C(F)(F)F)c1	mol2220	Nc1cccc(OC(F)(F)C(F)(F)F)c1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)C(F)(F)F)cc1	Nc1ccc(OC(F)(F)C(F)(F)F)cc1	mol2543	Nc1ccc(OC(F)(F)C(F)(F)F)cc1
2.8199999332428	QSARToolbox	1	0	[NH3+]c1cccc(S(F)(F)(F)(F)F)c1	Nc1cccc(S(F)(F)(F)(F)F)c1	mol6069	Nc1cccc(S(F)(F)(F)(F)F)c1
3.98000001907349	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)C(F)F)cc1	Nc1ccc(OC(F)(F)C(F)F)cc1	mol1718	Nc1ccc(OC(F)(F)C(F)F)cc1
3.39000010490417	QSARToolbox	1	0	[NH3+]c1cccc(SC(F)(F)C(F)F)c1	Nc1cccc(SC(F)(F)C(F)F)c1	mol1719	Nc1cccc(SC(F)(F)C(F)F)c1
2.86999988555908	QSARToolbox	1	0	[NH3+]c1ccc(SC(F)(F)C(F)F)cc1	Nc1ccc(SC(F)(F)C(F)F)cc1	mol1720	Nc1ccc(SC(F)(F)C(F)F)cc1
3.8199999332428	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)F)cc1	Nc1ccc(OC(F)(F)F)cc1	mol1726	Nc1ccc(OC(F)(F)F)cc1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1cccc(S(=O)(=O)C(F)(F)F)c1	Nc1cccc(S(=O)(=O)C(F)(F)F)c1	mol1727	Nc1cccc(S(=O)(=O)C(F)(F)F)c1
-0.100000001490116	QSARToolbox	1	0	[NH3+]c1ccc(S(=O)(=O)C(F)(F)F)cc1	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	mol2223	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
3.29999995231628	QSARToolbox	1	0	[NH3+]c1cccc(SC(F)(F)F)c1	Nc1cccc(SC(F)(F)F)c1	mol1728	Nc1cccc(SC(F)(F)F)c1
2.29999995231628	QSARToolbox	1	0	C[NH2+]c1ccc(N=N)cc1SC,CNc1ccc(N=[NH2+])cc1SC	CNc1ccc(N=N)cc1SC	mol33185	CNc1ccc(N=N)cc1SC
2.94000005722046	QSARToolbox	1	0	C[NH2+]c1ccc(N=N)cc1C,CNc1ccc(N=[NH2+])cc1C	CNc1ccc(N=N)cc1C	mol33186	CNc1ccc(N=N)cc1C
8.97999954223633	QSARToolbox	1	0	[NH3+]Cc1cccc(Br)c1	NCc1cccc(Br)c1	mol1545	NCc1cccc(Br)c1
4.40000009536743	QSARToolbox	1	0	[NH+]#Cc1ccccc1CN,N#Cc1ccccc1C[NH3+]	N#Cc1ccccc1CN	mol37077	N#Cc1ccccc1CN
6.69999980926514	QSARToolbox	1	0	[NH+]#CCc1ccccc1CN,N#CCc1ccccc1C[NH3+]	N#CCc1ccccc1CN	mol37078	N#CCc1ccccc1CN
8.64999961853027	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.52000045776367	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
4.25	QSARToolbox	1	0	COc1ccc(-c2ccc([NH3+])cc2)cc1	COc1ccc(-c2ccc(N)cc2)cc1	mol6274	COc1ccc(-c2ccc(N)cc2)cc1
4.42000007629395	QSARToolbox	1	0	Cc1cccc2c([NH3+])ccc(C)c12	Cc1cccc2c(N)ccc(C)c12	mol6277	Cc1cccc2c(N)ccc(C)c12
4.26999998092651	QSARToolbox	1	0	Cc1cccc2cc([NH3+])cc(C)c12	Cc1cccc2cc(N)cc(C)c12	mol6278	Cc1cccc2cc(N)cc(C)c12
4.36999988555908	QSARToolbox	1	0	Cc1ccc([NH3+])c2ccccc12	Cc1ccc(N)c2ccccc12	mol6282	Cc1ccc(N)c2ccccc12
4.30999994277954	QSARToolbox	1	0	Cc1cc([NH3+])cc2ccccc12	Cc1cc(N)cc2ccccc12	mol6283	Cc1cc(N)cc2ccccc12
2.40000009536743	QSARToolbox	1	0	CS(=O)(=O)c1cc([NH3+])c2ccccc2c1	CS(=O)(=O)c1cc(N)c2ccccc2c1	mol6284	CS(=O)(=O)c1cc(N)c2ccccc2c1
0.800000011920929	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])c2ccccc12	CS(=O)(=O)c1ccc(N)c2ccccc12	mol6285	CS(=O)(=O)c1ccc(N)c2ccccc12
2.76999998092651	QSARToolbox	1	0	CS(=O)(=O)c1cccc2c([NH3+])cccc12	CS(=O)(=O)c1cccc2c(N)cccc12	mol6286	CS(=O)(=O)c1cccc2c(N)cccc12
2.97000002861023	QSARToolbox	1	0	CS(=O)(=O)c1ccc2c([NH3+])cccc2c1	CS(=O)(=O)c1ccc2c(N)cccc2c1	mol6287	CS(=O)(=O)c1ccc2c(N)cccc2c1
2.71000003814697	QSARToolbox	1	0	CS(=O)(=O)c1ccc2cccc([NH3+])c2c1	CS(=O)(=O)c1ccc2cccc(N)c2c1	mol6288	CS(=O)(=O)c1ccc2cccc(N)c2c1
2.59999990463257	QSARToolbox	1	0	CS(=O)(=O)c1cccc2cccc([NH3+])c12	CS(=O)(=O)c1cccc2cccc(N)c12	mol6289	CS(=O)(=O)c1cccc2cccc(N)c12
-0.550000011920929	QSARToolbox	1	0	CS(=O)(=O)c1c([NH3+])ccc2ccccc12	CS(=O)(=O)c1c(N)ccc2ccccc12	mol6290	CS(=O)(=O)c1c(N)ccc2ccccc12
2.60999989509583	QSARToolbox	1	0	CS(=O)(=O)c1cc([NH3+])cc2ccccc12	CS(=O)(=O)c1cc(N)cc2ccccc12	mol6291	CS(=O)(=O)c1cc(N)cc2ccccc12
3.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc2cc([NH3+])ccc12	CS(=O)(=O)c1cccc2cc(N)ccc12	mol6292	CS(=O)(=O)c1cccc2cc(N)ccc12
2.76999998092651	QSARToolbox	1	0	CS(=O)(=O)c1ccc2cc([NH3+])ccc2c1	CS(=O)(=O)c1ccc2cc(N)ccc2c1	mol6293	CS(=O)(=O)c1ccc2cc(N)ccc2c1
3.11999988555908	QSARToolbox	1	0	CS(=O)(=O)c1ccc2ccc([NH3+])cc2c1	CS(=O)(=O)c1ccc2ccc(N)cc2c1	mol6294	CS(=O)(=O)c1ccc2ccc(N)cc2c1
2.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc2ccc([NH3+])cc12	CS(=O)(=O)c1cccc2ccc(N)cc12	mol6295	CS(=O)(=O)c1cccc2ccc(N)cc12
9.43000030517578	QSARToolbox	1	0	C[NH+]1CC(C)(C)CC(C)(C)C1	CN1CC(C)(C)CC(C)(C)C1	mol1582	CN1CC(C)(C)CC(C)(C)C1
9.77000045776367	QSARToolbox	1	0	C[NH+]1CCCC(C)(C)C1	CN1CCCC(C)(C)C1	mol2518	CN1CCCC(C)(C)C1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc(Br)n1,Nc1cccc(Br)[nH+]1	Nc1cccc(Br)n1	mol1586	Nc1cccc(Br)n1
5.69999980926514	QSARToolbox	1	0	Nc1cc(Cl)cc[nH+]1,[NH3+]c1cc(Cl)ccn1	Nc1cc(Cl)ccn1	mol1587	Nc1cc(Cl)ccn1
3.41000008583069	QSARToolbox	1	0	N#Cc1ccc([NH3+])nc1,N#Cc1ccc(N)[nH+]c1	N#Cc1ccc(N)nc1	mol1588	N#Cc1ccc(N)nc1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.1899995803833	QSARToolbox	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
0.730000019073486	QSARToolbox	1	0	[NH3+]c1cnc(Cl)cc1Cl,Nc1c[nH+]c(Cl)cc1Cl	Nc1cnc(Cl)cc1Cl	mol6357	Nc1cnc(Cl)cc1Cl
5.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(O)ccn1,Nc1cc(O)cc[nH+]1,[NH3+]c1cc([O-])cc[nH+]1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	mol6367	Nc1cc(O)ccn1
1.69000005722046	QSARToolbox	1	0	[NH3+]c1cc(O)ccn1,Nc1cc(O)cc[nH+]1,[NH3+]c1cc([O-])cc[nH+]1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	mol6367	Nc1cc(O)ccn1
-3.59999990463257	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1O	Nc1ccc[nH+]c1O,[NH3+]c1cccnc1O	mol6369	Nc1cccnc1O
2.77999997138977	QSARToolbox	1	0	Nc1ccc[nH+]c1O,[NH3+]c1cccnc1O	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	mol6369	Nc1cccnc1O
12.5699996948242	QSARToolbox	0	-1	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	Nc1cccnc1[O-]	mol6369	Nc1cccnc1O
0.400000005960465	QSARToolbox	2	1	[NH3+]c1c[nH+]ccc1O	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	mol1591	Nc1cnccc1O
3.83999991416931	QSARToolbox	1	0	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	mol1591	Nc1cnccc1O
11.3800001144409	QSARToolbox	0	-1	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	Nc1cnccc1[O-]	mol1591	Nc1cnccc1O
-5.1399998664856	QSARToolbox	2	1	[NH3+]c1cc[nH+]c(O)c1	[NH3+]c1ccnc(O)c1,Nc1cc[nH+]c(O)c1	mol6370	Nc1ccnc(O)c1
2.65000009536743	QSARToolbox	1	0	[NH3+]c1ccnc(O)c1,Nc1cc[nH+]c(O)c1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	mol6370	Nc1ccnc(O)c1
13.539999961853	QSARToolbox	0	-1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	Nc1ccnc([O-])c1	mol6370	Nc1ccnc(O)c1
-0.610000014305115	QSARToolbox	2	1	[NH3+]c1ccc(O)[nH+]c1	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	mol6371	Nc1ccc(O)nc1
3.76999998092651	QSARToolbox	1	0	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
11.6499996185303	QSARToolbox	0	-1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	Nc1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
1.60000002384186	QSARToolbox	1	0	[NH3+]c1cnccc1S,Nc1c[nH+]ccc1S,[NH3+]c1c[nH+]ccc1[S-]	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	mol6372	Nc1cnccc1S
9.22000026702881	QSARToolbox	0	-1	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	Nc1cnccc1[S-]	mol6372	Nc1cnccc1S
7.61999988555908	QSARToolbox	1	0	COc1ccnc([NH3+])c1,COc1cc[nH+]c(N)c1	COc1ccnc(N)c1	mol2187	COc1ccnc(N)c1
-6.94000005722046	QSARToolbox	2	1	COc1cc[nH+]c([NH3+])c1	COc1ccnc([NH3+])c1,COc1cc[nH+]c(N)c1	mol2187	COc1ccnc(N)c1
4.6399998664856	QSARToolbox	1	0	COc1cccc(N)[nH+]1,COc1cccc([NH3+])n1	COc1cccc(N)n1	mol1592	COc1cccc(N)n1
3.34999990463257	QSARToolbox	1	0	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	COc1ncccc1N	mol6373	COc1ncccc1N
-0.959999978542328	QSARToolbox	2	1	COc1[nH+]cccc1[NH3+]	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	mol6373	COc1ncccc1N
7.30000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	COc1ccncc1N	mol6374	COc1ccncc1N
-0.620000004768372	QSARToolbox	2	1	COc1cc[nH+]cc1[NH3+]	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	mol6374	COc1ccncc1N
7.5	QSARToolbox	1	0	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	COc1cc(N)ccn1	mol6375	COc1cc(N)ccn1
-5.8600001335144	QSARToolbox	2	1	COc1cc([NH3+])cc[nH+]1	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	mol6375	COc1cc(N)ccn1
3.57999992370605	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])cnc1[NH3+],Cc1cc([N+](=O)[O-])c[nH+]c1N	Cc1cc([N+](=O)[O-])cnc1N	mol1595	Cc1cc([N+](=O)[O-])cnc1N
2.98000001907349	QSARToolbox	1	0	Cc1cnc([NH3+])c([N+](=O)[O-])c1,Cc1c[nH+]c(N)c([N+](=O)[O-])c1	Cc1cnc(N)c([N+](=O)[O-])c1	mol1596	Cc1cnc(N)c([N+](=O)[O-])c1
3.29999995231628	QSARToolbox	1	0	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	CSc1ccc(N)cn1	mol6379	CSc1ccc(N)cn1
-0.579999983310699	QSARToolbox	2	1	CSc1ccc([NH3+])c[nH+]1	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	mol6379	CSc1ccc(N)cn1
5.40000009536743	QSARToolbox	1	0	[NH3+]c1ccncc1[N+](=O)[O-],Nc1cc[nH+]cc1[N+](=O)[O-]	Nc1ccncc1[N+](=O)[O-]	mol6380	Nc1ccncc1[N+](=O)[O-]
2.59999990463257	QSARToolbox	1	0	COc1c[nH+]cc(Br)c1	COc1cncc(Br)c1	mol6392	COc1cncc(Br)c1
1.13999998569489	QSARToolbox	1	0	COc1ccc(Br)c[nH+]1	COc1ccc(Br)cn1	mol6393	COc1ccc(Br)cn1
1.92999994754791	QSARToolbox	1	0	COc1cc[nH+]c(Cl)c1	COc1ccnc(Cl)c1	mol6401	COc1ccnc(Cl)c1
1.17999994754791	QSARToolbox	1	0	COc1ccc(Cl)c[nH+]1	COc1ccc(Cl)cn1	mol6403	COc1ccc(Cl)cn1
3.20000004768372	QSARToolbox	1	0	Nc1ccc(Cl)[nH+]c1N,Nc1nc(Cl)ccc1[NH3+],Nc1ccc(Cl)nc1[NH3+]	Nc1ccc(Cl)nc1N	mol6407	Nc1ccc(Cl)nc1N
-0.910000026226044	QSARToolbox	2	1	[NH3+]c1ccc(Cl)nc1[NH3+],Nc1[nH+]c(Cl)ccc1[NH3+],Nc1ccc(Cl)[nH+]c1[NH3+]	Nc1ccc(Cl)[nH+]c1N,Nc1nc(Cl)ccc1[NH3+],Nc1ccc(Cl)nc1[NH3+]	mol6407	Nc1ccc(Cl)nc1N
4.78999996185303	QSARToolbox	1	0	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	Nc1cnc(Cl)cc1N	mol6408	Nc1cnc(Cl)cc1N
0.800000011920929	QSARToolbox	2	1	Nc1cc(Cl)[nH+]cc1[NH3+],Nc1c[nH+]c(Cl)cc1[NH3+],[NH3+]c1cnc(Cl)cc1[NH3+]	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	mol6408	Nc1cnc(Cl)cc1N
-0.870000004768372	QSARToolbox	2	1	[NH3+]c1ccnc(O)c1[NH3+],Nc1cc[nH+]c(O)c1[NH3+],Nc1c([NH3+])cc[nH+]c1O	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	mol6409	Nc1ccnc(O)c1N
4.15999984741211	QSARToolbox	1	0	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	mol6409	Nc1ccnc(O)c1N
13.4300003051758	QSARToolbox	0	-1	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	Nc1ccnc([O-])c1N	mol6409	Nc1ccnc(O)c1N
5.67999982833862	QSARToolbox	1	0	COc1[nH+]ccc(N)c1N,COc1nccc(N)c1[NH3+],COc1nccc([NH3+])c1N	COc1nccc(N)c1N	mol6410	COc1nccc(N)c1N
1.60000002384186	QSARToolbox	2	1	COc1nccc([NH3+])c1[NH3+],COc1[nH+]ccc([NH3+])c1N,COc1[nH+]ccc(N)c1[NH3+]	COc1[nH+]ccc(N)c1N,COc1nccc(N)c1[NH3+],COc1nccc([NH3+])c1N	mol6410	COc1nccc(N)c1N
-1.5	QSARToolbox	1	0	COc1[nH+]cc(Br)cc1Br	COc1ncc(Br)cc1Br	mol6413	COc1ncc(Br)cc1Br
4.11999988555908	QSARToolbox	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	mol6415	CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1
1.70000004768372	QSARToolbox	0	-1	O=C([O-])c1cc(Cl)cc(C(=O)O)[nH+]1,O=C(O)c1cc(Cl)cc(C(=O)O)n1	O=C([O-])c1cc(Cl)cc(C(=O)O)n1,O=C([O-])c1cc(Cl)cc(C(=O)[O-])[nH+]1	mol6421	O=C(O)c1cc(Cl)cc(C(=O)O)n1
3.75	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(C(=O)O)n1,O=C([O-])c1cc(Cl)cc(C(=O)[O-])[nH+]1	O=C([O-])c1cc(Cl)cc(C(=O)[O-])n1	mol6421	O=C(O)c1cc(Cl)cc(C(=O)O)n1
-1.14999997615814	QSARToolbox	1	0	Oc1cc(Cl)[nH+]c(Cl)c1	Oc1cc(Cl)nc(Cl)c1,[O-]c1cc(Cl)[nH+]c(Cl)c1	mol6434	Oc1cc(Cl)nc(Cl)c1
5.90000009536743	QSARToolbox	0	-1	Oc1cc(Cl)nc(Cl)c1,[O-]c1cc(Cl)[nH+]c(Cl)c1	[O-]c1cc(Cl)nc(Cl)c1	mol6434	Oc1cc(Cl)nc(Cl)c1
-1.36000001430511	QSARToolbox	1	0	COc1cc(Cl)[nH+]c(Cl)c1	COc1cc(Cl)nc(Cl)c1	mol6435	COc1cc(Cl)nc(Cl)c1
-1.39999997615814	QSARToolbox	1	0	COc1[nH+]cc(Cl)cc1Cl	COc1ncc(Cl)cc1Cl	mol6436	COc1ncc(Cl)cc1Cl
1.13999998569489	QSARToolbox	1	0	COc1c(Cl)c[nH+]cc1Cl	COc1c(Cl)cncc1Cl	mol6437	COc1c(Cl)cncc1Cl
2.96000003814697	QSARToolbox	1	0	CCOC(=O)c1cc(C(=O)OCC)c(C)[nH+]c1C	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C	mol6440	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C
3.79999995231628	QSARToolbox	1	0	CCOC(=[OH+])c1c(C)nc(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)[nH+]c(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)nc(C)c(C(=[OH+])CC)c1C	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C	mol33249	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C
1.0	QSARToolbox	1	0	Oc1cccc(O)[nH+]1	Oc1cccc(O)n1	mol6466	Oc1cccc(O)n1
4.51999998092651	QSARToolbox	0	-1	Oc1cccc(O)n1	[O-]c1cccc(O)n1	mol6466	Oc1cccc(O)n1
15.0	QSARToolbox	-1	-2	[O-]c1cccc(O)n1	[O-]c1cccc([O-])n1	mol6466	Oc1cccc(O)n1
2.98000001907349	QSARToolbox	1	0	COc1ccc(CO)c(CO)[nH+]1	COc1ccc(CO)c(CO)n1	mol6467	COc1ccc(CO)c(CO)n1
4.8899998664856	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[O-])c(C)[nH+]1,Cc1ccc(S(=O)(=O)O)c(C)n1	Cc1ccc(S(=O)(=O)[O-])c(C)n1	mol6480	Cc1ccc(S(=O)(=O)O)c(C)n1
5.90000009536743	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[O-])cc(C)[nH+]1,Cc1cc(S(=O)(=O)O)cc(C)n1	Cc1cc(S(=O)(=O)[O-])cc(C)n1	mol6481	Cc1cc(S(=O)(=O)O)cc(C)n1
2.67000007629395	QSARToolbox	1	0	CCOc1cc[nH+]cc1[N+](=O)[O-]	CCOc1ccncc1[N+](=O)[O-]	mol6486	CCOc1ccncc1[N+](=O)[O-]
-1.52999997138977	QSARToolbox	1	0	COC(=O)c1ccc(O)[nH+]c1C(=O)OC	COC(=O)c1ccc(O)nc1C(=O)OC	mol6491	COC(=O)c1ccc(O)nc1C(=O)OC
6.90999984741211	QSARToolbox	0	-1	COC(=O)c1ccc(O)nc1C(=O)OC	COC(=O)c1ccc([O-])nc1C(=O)OC	mol6491	COC(=O)c1ccc(O)nc1C(=O)OC
0.5	QSARToolbox	1	0	COC(=O)c1cc(O)cc(C(=O)OC)[nH+]1	COC(=O)c1cc(O)cc(C(=O)OC)n1,COC(=O)c1cc([O-])cc(C(=O)OC)[nH+]1	mol6492	COC(=O)c1cc(O)cc(C(=O)OC)n1
6.25	QSARToolbox	0	-1	COC(=O)c1cc(O)cc(C(=O)OC)n1,COC(=O)c1cc([O-])cc(C(=O)OC)[nH+]1	COC(=O)c1cc([O-])cc(C(=O)OC)n1	mol6492	COC(=O)c1cc(O)cc(C(=O)OC)n1
0.550000011920929	QSARToolbox	1	0	COCc1ccc(O)[nH+]c1COC	COCc1ccc(O)nc1COC	mol6493	COCc1ccc(O)nc1COC
11.6000003814697	QSARToolbox	0	-1	COCc1ccc(O)nc1COC	COCc1ccc([O-])nc1COC	mol6493	COCc1ccc(O)nc1COC
5.19999980926514	QSARToolbox	1	0	Cc1cccc([C@H](C)O)[nH+]1	Cc1cccc([C@H](C)O)n1	mol6499	Cc1cccc(C(C)O)n1
14.0	QSARToolbox	0	-1	Cc1cccc([C@H](C)O)n1	Cc1cccc([C@H](C)[O-])n1,Cc1cccc([C-](C)O)n1	mol6499	Cc1cccc(C(C)O)n1
2.09999990463257	QSARToolbox	1	0	COc1[nH+]cccc1O	COc1[nH+]cccc1[O-],COc1ncccc1O	mol6501	COc1ncccc1O
8.64999961853027	QSARToolbox	0	-1	COc1[nH+]cccc1[O-],COc1ncccc1O	COc1ncccc1[O-]	mol6501	COc1ncccc1O
1.50999999046326	QSARToolbox	1	0	COc1ccc(I)c[nH+]1	COc1ccc(I)cn1	mol6509	COc1ccc(I)cn1
-2.49000000953674	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1S	O=[N+]([O-])c1cccnc1S	mol6511	O=[N+]([O-])c1cccnc1S
6.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cccnc1S	O=[N+]([O-])c1cccnc1[S-]	mol6511	O=[N+]([O-])c1cccnc1S
-3.0	QSARToolbox	1	0	O=[N+]([O-])c1ccc(S)[nH+]c1	O=[N+]([O-])c1ccc(S)nc1	mol6512	O=[N+]([O-])c1ccc(S)nc1
6.59000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)nc1	O=[N+]([O-])c1ccc([S-])nc1	mol6512	O=[N+]([O-])c1ccc(S)nc1
0.180000007152557	QSARToolbox	1	0	COC(=O)c1cc(OC)cc(C(=O)OC)[nH+]1	COC(=O)c1cc(OC)cc(C(=O)OC)n1	mol6513	COC(=O)c1cc(OC)cc(C(=O)OC)n1
-2.26999998092651	QSARToolbox	1	0	COC(=O)c1ccc(OC)[nH+]c1C(=O)OC	COC(=O)c1ccc(OC)nc1C(=O)OC	mol6514	COC(=O)c1ccc(OC)nc1C(=O)OC
2.54999995231628	QSARToolbox	1	0	COCc1ccc(OC)[nH+]c1COC	COCc1ccc(OC)nc1COC	mol6515	COCc1ccc(OC)nc1COC
4.8600001335144	QSARToolbox	1	0	COc1ccc(C)c(C)[nH+]1	COc1ccc(C)c(C)n1	mol6516	COc1ccc(C)c(C)n1
2.64000010490417	QSARToolbox	1	0	COc1ccc(CSC)c(CSC)[nH+]1	COc1ccc(CSC)c(CSC)n1	mol6517	COc1ccc(CSC)c(CSC)n1
3.73000001907349	QSARToolbox	1	0	COc1ccc(C)c[nH+]1	COc1ccc(C)cn1	mol6518	COc1ccc(C)cn1
-0.159999996423721	QSARToolbox	1	0	C[S@+]([O-])c1cccc[nH+]1	C[S@+]([O-])c1ccccn1	mol6526	C[S+]([O-])c1ccccn1
2.94000005722046	QSARToolbox	1	0	C[S@+]([O-])c1cc[nH+]cc1	C[S@+]([O-])c1ccncc1	mol6527	C[S+]([O-])c1ccncc1
1.62000000476837	QSARToolbox	1	0	CS(=O)(=O)c1cc[nH+]cc1	CS(=O)(=O)c1ccncc1	mol6529	CS(=O)(=O)c1ccncc1
-0.28999999165535	QSARToolbox	1	0	CSc1ccc([N+](=O)[O-])c[nH+]1	CSc1ccc([N+](=O)[O-])cn1	mol6531	CSc1ccc([N+](=O)[O-])cn1
1.75	QSARToolbox	0	-1	O=S(=O)([O-])c1cccc[nH+]1,O=S(=O)(O)c1ccccn1	O=S(=O)([O-])c1ccccn1	mol6555	O=S(=O)(O)c1ccccn1
-1.72000002861023	QSARToolbox	1	0	CCOc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	CCOc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6562	CCOc1nc(Cl)c(Cl)c(Cl)c1Cl
-4.5	QSARToolbox	1	0	CCOc1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	CCOc1c(Cl)c(Cl)nc(Cl)c1Cl	mol6563	CCOc1c(Cl)c(Cl)nc(Cl)c1Cl
-1.20000004768372	QSARToolbox	1	0	Oc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	Oc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6564	Oc1nc(Cl)c(Cl)c(Cl)c1Cl
-4.09999990463257	QSARToolbox	1	0	Oc1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	Oc1c(Cl)c(Cl)nc(Cl)c1Cl,[O-]c1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	mol6565	Oc1c(Cl)c(Cl)nc(Cl)c1Cl
2.0	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)nc(Cl)c1Cl,[O-]c1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)nc(Cl)c1Cl	mol6565	Oc1c(Cl)c(Cl)nc(Cl)c1Cl
1.99000000953674	QSARToolbox	1	0	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)[nH+]c1C(=O)OC	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC	mol6580	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC
-2.59999990463257	QSARToolbox	1	0	COc1c(Cl)c[nH+]c(Cl)c1Cl	COc1c(Cl)cnc(Cl)c1Cl	mol6593	COc1c(Cl)cnc(Cl)c1Cl
-0.680000007152557	QSARToolbox	1	0	Nc1ncc(Cl)[nH+]c1C=O,Nc1[nH+]cc(Cl)nc1C=O,[NH3+]c1ncc(Cl)nc1C=O	Nc1ncc(Cl)nc1C=O	mol6772	Nc1ncc(Cl)nc1C=O
-1.63999998569489	QSARToolbox	1	0	Nc1nc(Cl)c[nH+]c1C=O,Nc1[nH+]c(Cl)cnc1C=O,[NH3+]c1nc(Cl)cnc1C=O	Nc1nc(Cl)cnc1C=O	mol6773	Nc1nc(Cl)cnc1C=O
-0.430000007152557	QSARToolbox	1	0	N#Cc1nccnc1[NH3+],N#Cc1[nH+]ccnc1N,N#Cc1ncc[nH+]c1N	N#Cc1nccnc1N	mol6774	N#Cc1nccnc1N
-1.3400000333786	QSARToolbox	1	0	Nc1nc(O)c[nH+]c1C=O,[NH3+]c1nc([O-])c[nH+]c1C=O,Nc1[nH+]c(O)cnc1C=O,[NH3+]c1nc(O)cnc1C=O	Nc1nc(O)cnc1C=O,Nc1nc([O-])c[nH+]c1C=O,[NH3+]c1nc([O-])cnc1C=O	mol6776	Nc1nc(O)cnc1C=O
-0.920000016689301	QSARToolbox	2	1	C[NH2+]c1[nH+]c(O)cnc1C(N)=O,C[NH2+]c1nc(O)c[nH+]c1C(N)=O,CNc1[nH+]c(O)c[nH+]c1C(N)=O	C[NH2+]c1nc(O)cnc1C(N)=O,C[NH2+]c1nc([O-])c[nH+]c1C(N)=O,CNc1[nH+]c(O)cnc1C(N)=O,CNc1nc(O)c[nH+]c1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
7.48000001907349	QSARToolbox	0	-1	C[NH2+]c1nc([O-])cnc1C(N)=O,CNc1nc(O)cnc1C(N)=O,CNc1nc([O-])c[nH+]c1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
1.57000005245209	QSARToolbox	1	0	Nc1nc([NH3+])cnc1C=O,Nc1cnc(C=O)c([NH3+])n1,Nc1cnc(C=O)c(N)[nH+]1,Nc1c[nH+]c(C=O)c(N)n1	Nc1cnc(C=O)c(N)n1	mol6778	Nc1cnc(C=O)c(N)n1
11.2600002288818	QSARToolbox	0	-1	COc1ccc([C@@H](C(C#N)C#N)N2CCCCC2)cc1	COc1ccc([C@@H]([C-](C#N)C#N)N2CCCCC2)cc1	mol37079	COc1ccc(C(C(C#N)C#N)N2CCCCC2)cc1
4.69999980926514	QSARToolbox	2	1	COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1	COc1ccc2[n-]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1	mol37080	COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
7.86999988555908	QSARToolbox	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
3.11999988555908	QSARToolbox	1	0	""	""	mol37082	Cc1ccn([B-](n2ccc(C)n2)n2ccc(C)n2)n1
10.5500001907349	QSARToolbox	0	-1	N#CC(C#N)[C@@H](c1cccc(Cl)c1)N1CCCCC1	N#C[C-](C#N)[C@@H](c1cccc(Cl)c1)N1CCCCC1	mol37083	N#CC(C#N)C(c1cccc(Cl)c1)N1CCCCC1
8.84000015258789	QSARToolbox	0	-1	N#CC(C#N)[C@H](c1cccc(Cl)c1)N1CCOCC1	N#C[C-](C#N)[C@H](c1cccc(Cl)c1)N1CCOCC1	mol37084	N#CC(C#N)C(c1cccc(Cl)c1)N1CCOCC1
1.96000003814697	QSARToolbox	2	1	Cn1cc(C[C@@H]([NH3+])C(=O)O)[n+](C)c1,Cn1cc(C[C@@H](N)C(O)=[OH+])[n+](C)c1	Cn1cc(C[C@@H](N)C(=O)O)[n+](C)c1,Cn1cc(C[C@@H]([NH3+])C(=O)[O-])[n+](C)c1	mol37085	Cn1cc(CC(N)C(=O)O)[n+](C)c1
11.0500001907349	QSARToolbox	0	-1	O=CC(C=O)[C@@H](c1ccccc1)N1CCCCC1	O=C[C-](C=O)[C@@H](c1ccccc1)N1CCCCC1	mol37086	O=CC(C=O)C(c1ccccc1)N1CCCCC1
8.69999980926514	QSARToolbox	0	-1	O=CC(C=O)[C@@H](c1ccccc1)N1CCOCC1	O=C[C-](C=O)[C@@H](c1ccccc1)N1CCOCC1	mol37087	O=CC(C=O)C(c1ccccc1)N1CCOCC1
9.94999980926514	QSARToolbox	0	-1	N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1	N#C[C-](C#N)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1	mol37088	N#CC(C#N)C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1
8.63000011444092	QSARToolbox	0	-1	N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1	N#C[C-](C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1	mol37089	N#CC(C#N)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
5.40000009536743	QSARToolbox	0	-1	N#CCN[C@@H](c1ccccc1)C(C=O)C=O	N#CCN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37090	N#CCNC(c1ccccc1)C(C=O)C=O
7.80999994277954	QSARToolbox	0	-1	CCOC(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	CCOC(=O)CN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37091	CCOC(=O)CNC(c1ccccc1)C(C=O)C=O
8.39000034332275	QSARToolbox	0	-1	NC(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	NC(=O)CN[C@@H](c1ccccc1)[C-](C=O)C=O,[NH-]C(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	mol37092	NC(=O)CNC(c1ccccc1)C(C=O)C=O
10.6300001144409	QSARToolbox	0	-1	CCCCN[C@H](c1ccccc1)C(C=O)C=O	CCCCN[C@H](c1ccccc1)[C-](C=O)C=O	mol37093	CCCCNC(c1ccccc1)C(C=O)C=O
9.69999980926514	QSARToolbox	0	-1	COCCN[C@@H](c1ccccc1)C(C=O)C=O	COCCN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37094	COCCNC(c1ccccc1)C(C=O)C=O
3.90000009536743	QSARToolbox	1	0	NC(=O)N[NH2+][C@@H](c1ccccc1)C(C=O)C=O,NC(=O)NN[C@@H](c1ccccc1)C(C=O)C=[OH+],NC(=[OH+])NN[C@@H](c1ccccc1)C(C=O)C=O	NC(=O)NN[C@@H](c1ccccc1)C(C=O)C=O	mol37095	NC(=O)NNC(c1ccccc1)C(C=O)C=O
8.78999996185303	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-],C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	C[C@H]([N-]C(=O)[C@@H]1CCCN1)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[O-]	mol37096	C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
3.26999998092651	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H]1CCCN1)C(=O)O	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-],C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	mol37096	C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
8.0	QSARToolbox	0	-1	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(C[O-])c[n+]1C,Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(CO)c[n+]1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(C[O-])c[n+]1C,[CH2-][n+]1cc(C[O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(C[O-])c[n+]1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C	mol37097	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C
5.0	QSARToolbox	1	0	CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C	CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c([O-])c1C,CCCCCCCCCCCC[n+]1cc(C[O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,CCCCCCCCCCC[CH-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C	mol37098	CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C
13.1000003814697	QSARToolbox	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	mol37099	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C
3.29999995231628	QSARToolbox	1	0	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c([NH+](C)C)cccc56)ccc4[C@H]3CC[C@@]21C,C#C[C@]1([OH2+])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	mol37099	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C
10.5600004196167	QSARToolbox	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc([NH-])n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
3.08999991416931	QSARToolbox	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
6.34999990463257	QSARToolbox	-1	-2	O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2c[nH+][nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[n-]c21	O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[n-]c21,O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[n-]c21	mol14603	O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[nH]c21
7.67000007629395	QSARToolbox	0	-1	O=C1C(=NO)C=Cc2ccccc21	O=C1C(=N[O-])C=Cc2ccccc21	mol32284	O=C1C(=NO)C=Cc2ccccc21
7.38000011444092	QSARToolbox	0	-1	O=C1C(=NO)C=Cc2ccccc21	O=C1C(=N[O-])C=Cc2ccccc21	mol32284	O=C1C(=NO)C=Cc2ccccc21
7.94999980926514	QSARToolbox	-1	-2	O=C1C(=N[O-])CCC1=NO	O=C1C(=N[O-])CCC1=N[O-]	mol9375	O=C1C(=NO)CCC1=NO
7.65000009536743	QSARToolbox	0	-1	O=C(C=NO)C=NO,O=C(C=N[O-])C=[NH+]O	O=C(C=N[O-])C=NO	mol9020	O=C(C=NO)C=NO
3.5	QSARToolbox	0	-1	O=C(O)CC(=O)C=NO,O=C([O-])CC(=O)C=[NH+]O	O=C([O-])CC(=O)C=NO,O=C(O)[CH-]C(=O)C=NO,O=C(O)CC(=O)C=N[O-]	mol32495	O=C(O)CC(=O)C=NO
7.90000009536743	QSARToolbox	0	-1	O=C(C=NO)CCl	O=C(C=NO)[CH-]Cl,O=C(C=N[O-])CCl	mol32543	O=C(C=NO)CCl
8.14000034332275	QSARToolbox	1	0	C=CC[NH+](CC=C)CCCNC(=O)C=NO,C=CCN(CC=C)CCCNC(=O)C=[NH+]O,C=CCN(CC=C)CCCNC(=[OH+])C=NO	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
6.19000005722046	QSARToolbox	1	0	O=C(C=NO)NCC[NH+]1CCOCC1,ON=CC(=[OH+])NCCN1CCOCC1,O=C(C=[NH+]O)NCCN1CCOCC1	O=C(C=NO)NCCN1CCOCC1,O=C(C=N[O-])NCC[NH+]1CCOCC1	mol32728	O=C(C=NO)NCCN1CCOCC1
10.3299999237061	QSARToolbox	0	-1	ON=Cc1ccc(Br)cc1	[O-]N=Cc1ccc(Br)cc1	mol37101	ON=Cc1ccc(Br)cc1
8.64999961853027	QSARToolbox	0	-1	ON=Cc1ccc(O)cc1,[O-]c1ccc(C=[NH+]O)cc1	[O-]N=Cc1ccc(O)cc1,[O-]c1ccc(C=NO)cc1	mol10137	ON=Cc1ccc(O)cc1
10.2799997329712	QSARToolbox	0	-1	ON=Cc1cccc(Br)c1	[O-]N=Cc1cccc(Br)c1	mol37102	ON=Cc1cccc(Br)c1
11.1899995803833	QSARToolbox	0	-1	ON=Cc1cnc[nH]1,[O-]N=Cc1c[nH+]c[nH]1	ON=Cc1cnc[n-]1,[O-]N=Cc1cnc[nH]1	mol37103	ON=Cc1cnc[nH]1
7.6399998664856	QSARToolbox	0	-1	[O-]N=Cc1cn[nH+]s1,ON=Cc1cnns1,[O-]N=Cc1c[nH+]ns1	[O-]N=Cc1cnns1	mol32386	ON=Cc1cnns1
12.4499998092651	QSARToolbox	-1	-2	[O-]N=Cc1nc2ccccc2[nH]1,ON=Cc1nc2ccccc2[n-]1	[O-]N=Cc1nc2ccccc2[n-]1	mol37104	ON=Cc1nc2ccccc2[nH]1
4.11999988555908	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=NO)cc2c(S(=O)(=O)O)cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cc(N=NO)cc12,O=S(=O)([O-])c1cc([NH+]=NO)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cc(N=[NH+]O)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)(O)c1cc(N=N[O-])cc2c(S(=O)(=O)O)cccc12	O=S(=O)([O-])c1cc(N=NO)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cc(N=N[O-])cc12,O=S(=O)([O-])c1cc(N=N[O-])cc2c(S(=O)(=O)O)cccc12	mol37105	O=S(=O)(O)c1cc(N=NO)cc2c(S(=O)(=O)O)cccc12
3.79999995231628	QSARToolbox	1	0	ONC(=[NH+]O)c1ccccc1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
10.6999998092651	QSARToolbox	0	-1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	[O-]NC(=NO)c1ccccc1,[O-]N=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
6.51999998092651	QSARToolbox	0	-1	O=C(NO)C(=O)c1ccccc1	O=C([N-]O)C(=O)c1ccccc1,O=C(N[O-])C(=O)c1ccccc1	mol37106	O=C(NO)C(=O)c1ccccc1
8.9399995803833	QSARToolbox	-2	-3	O=C([O-])CC([O-])(CC(=O)O)C(=O)NO,O=C([O-])CC(O)(CC(=O)[O-])C(=O)NO,O=C([O-])CC(O)(CC(=O)O)C(=O)N[O-],O=C(O)CC(O)(CC(=O)O)C(=O)[N-][O-],O=C([O-])CC(O)(CC(=O)O)C(=O)[N-]O,O=C(O)CC([O-])(CC(=O)O)C(=O)[N-]O,O=C(O)CC([O-])(CC(=O)O)C(=O)N[O-]	O=C(O)CC([O-])(CC(=O)O)C(=O)[N-][O-],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[N-]O,O=C([O-])CC([O-])(CC(=O)[O-])C(=O)NO,O=C([O-])CC(O)(CC(=O)[O-])C(=O)N[O-],O=C([O-])CC([O-])(CC(=O)O)C(=O)[N-]O,O=C([O-])CC([O-])(CC(=O)O)C(=O)N[O-],O=C([O-])CC(O)(CC(=O)O)C(=O)[N-][O-]	mol37107	O=C(O)CC(O)(CC(=O)O)C(=O)NO
8.69999980926514	QSARToolbox	-1	-2	O=C(O)C(=O)[N-]O,O=C([O-])C(=O)NO,O=C(O)C(=O)N[O-]	O=C(O)C(=O)[N-][O-],O=C([O-])C(=O)N[O-],O=C([O-])C(=O)[N-]O	mol37108	O=C(O)C(=O)NO
8.3100004196167	QSARToolbox	-1	-2	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-]	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-][O-],O=C(CCN(CCC(=O)[N-]O)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)N[O-])CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)[N-]O)CCC(=O)NO)cc1)[N-]O	mol37109	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)NO
8.17000007629395	QSARToolbox	-1	-2	O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O	O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-][O-],O=C(CCN(CCC(=O)[N-]O)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)N[O-])CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)[N-]O)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)N[O-])CCC(=O)NO)c1)N[O-]	mol37110	O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)NO
8.59000015258789	QSARToolbox	0	-1	O=C(C[NH+]1[C@@H](Cc2ccccc2)CS1(=O)=O)N[O-],O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)NO	O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)N[O-],O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)[N-]O	mol37111	O=C(CN1C(Cc2ccccc2)CS1(=O)=O)NO
1.75	QSARToolbox	1	0	O=C(O)C[NH2+]CC(=O)NO,O=C(CNCC(O)=[OH+])NO,O=C(O)CNCC(=[OH+])NO	O=C([O-])C[NH2+]CC(=O)NO,O=C(O)CNCC(=O)NO,O=C(O)C[NH2+]CC(=O)N[O-]	mol37112	O=C(O)CNCC(=O)NO
9.30000019073486	QSARToolbox	0	-1	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2,O=C(NO)[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2	mol37113	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2
9.14999961853027	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)NO,O=C(O)/C=C\C(=O)N[O-],O=C(O)/C=C\C(=O)[N-]O	O=C([O-])/C=C\C(=O)[N-]O,O=C([O-])/C=C\C(=O)N[O-],O=C(O)/C=C\C(=O)[N-][O-]	mol37114	O=C(O)/C=C\C(=O)NO
8.69999980926514	QSARToolbox	0	-1	O=C(NO)c1ccc(Br)cc1	O=C(N[O-])c1ccc(Br)cc1	mol10307	O=C(NO)c1ccc(Br)cc1
8.19999980926514	QSARToolbox	0	-1	O=C(NO)c1ccccc1[N+](=O)[O-]	O=C(N[O-])c1ccccc1[N+](=O)[O-]	mol10118	O=C(NO)c1ccccc1[N+](=O)[O-]
3.20000004768372	QSARToolbox	1	0	O=C(NO)c1ccccc1/[NH+]=C/c1ccccn1,O=C(NO)c1ccccc1/N=C/c1cccc[nH+]1,ONC(=[OH+])c1ccccc1/N=C/c1ccccn1,O=C(N[O-])c1ccccc1/[NH+]=C/c1cccc[nH+]1	O=C(N[O-])c1ccccc1/[NH+]=C/c1ccccn1,O=C(NO)c1ccccc1/N=C/c1ccccn1,O=C(N[O-])c1ccccc1/N=C/c1cccc[nH+]1	mol37115	O=C(NO)c1ccccc1/N=C/c1ccccn1
8.80000019073486	QSARToolbox	-1	-2	O=C(NO)c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)[N-]O,O=C([N-]O)c1nc[nH]c1C(=O)NO,O=C(N[O-])c1nc[nH]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1[nH]c[nH+]c1C(=O)N[O-]	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
4.25	QSARToolbox	1	0	ONC(Cc1ccccc1)=[NH+]O	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	mol12595	ON=C(Cc1ccccc1)NO
10.6999998092651	QSARToolbox	0	-1	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	[O-]NC(Cc1ccccc1)=NO,[O-]N=C(Cc1ccccc1)NO	mol12595	ON=C(Cc1ccccc1)NO
4.05000019073486	QSARToolbox	1	0	ON/C=[NH+]/O	[O-]N/C=[NH+]/O,O/N=C/NO	mol15916	O/N=C/NO
10.6999998092651	QSARToolbox	0	-1	[O-]N/C=[NH+]/O,O/N=C/NO	[O-]N/C=N/O,[O-]/N=C/NO	mol15916	O/N=C/NO
8.77999973297119	QSARToolbox	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
8.67000007629395	QSARToolbox	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
6.40000009536743	QSARToolbox	0	-1	ONc1c(O)ccc2ccccc12,[O-]c1ccc2ccccc2c1[NH2+]O	[O-]c1ccc2ccccc2c1NO,[O-]Nc1c(O)ccc2ccccc12	mol37116	ONc1c(O)ccc2ccccc12
4.17000007629395	QSARToolbox	1	0	O[NH2+]c1ccc(O)cc1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	mol13636	ONc1ccc(O)cc1
8.0	QSARToolbox	0	-1	O=C(CCC(=O)OO)NCCCCNC(=O)CCC(=O)OO	O=C(CCC(=O)OO)[N-]CCCCNC(=O)CCC(=O)OO,O=C(CCC(=O)O[O-])NCCCCNC(=O)CCC(=O)OO	mol37117	O=C(CCC(=O)OO)NCCCCNC(=O)CCC(=O)OO
8.06999969482422	QSARToolbox	0	-1	O=C(CCC(=O)OO)NCCNC(=O)CCC(=O)OO	O=C(CCC(=O)O[O-])NCCNC(=O)CCC(=O)OO,O=C(CCC(=O)OO)[N-]CCNC(=O)CCC(=O)OO	mol37118	O=C(CCC(=O)OO)NCCNC(=O)CCC(=O)OO
7.53000020980835	QSARToolbox	0	-1	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)O[O-],O=C([N-]CCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	mol37119	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO
7.57999992370606	QSARToolbox	0	-1	O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	O=C([N-]CCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO,O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)O[O-]	mol37120	O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO
6.40000009536743	QSARToolbox	0	-1	OOC(F)(F)F	[O-]OC(F)(F)F	mol31344	OOC(F)(F)F
8.80000019073486	QSARToolbox	0	-1	OO[C@@](O)(c1ccccc1)C(F)(F)F	[O-]O[C@@](O)(c1ccccc1)C(F)(F)F,[O-][C@](OO)(c1ccccc1)C(F)(F)F	mol37121	OOC(O)(c1ccccc1)C(F)(F)F
1.85000002384186	QSARToolbox	1	0	O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1	O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1	mol37122	O=P(O)(CN1CCCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CCCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1
2.73000001907349	QSARToolbox	0	-1	O=P(O)(COCc1ccccc1)COCc1ccccc1	O=P([O-])(COCc1ccccc1)COCc1ccccc1,O=P(O)([CH-]OCc1ccccc1)COCc1ccccc1	mol37123	O=P(O)(COCc1ccccc1)COCc1ccccc1
2.23000001907349	QSARToolbox	0	-1	O=P(O)(COc1ccc(Br)cc1)COc1ccc(Br)cc1	O=P([O-])(COc1ccc(Br)cc1)COc1ccc(Br)cc1,O=P(O)([CH-]Oc1ccc(Br)cc1)COc1ccc(Br)cc1	mol37124	O=P(O)(COc1ccc(Br)cc1)COc1ccc(Br)cc1
2.15000009536743	QSARToolbox	0	-1	O=P(O)(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1	O=P([O-])(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1,O=P(O)([CH-]Oc1ccc(Cl)cc1)COc1ccc(Cl)cc1	mol37125	O=P(O)(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1
2.32999992370605	QSARToolbox	0	-1	O=P(O)(COc1ccccc1)COc1ccccc1	O=P([O-])(COc1ccccc1)COc1ccccc1,O=P(O)([CH-]Oc1ccccc1)COc1ccccc1	mol37126	O=P(O)(COc1ccccc1)COc1ccccc1
2.20000004768372	QSARToolbox	0	-1	O=P([O-])([CH-][S@@+](O)Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P(O)([CH-][S@@+](O)Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P([O-])(C[S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P(O)([CH-][S@@+](O)Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1,O=P(O)(C[S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1	O=P([O-])([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P([O-])(C[S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P([O-])([CH-][S@@+](O)Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1,O=P([O-])([CH-][S@@+](O)Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1	mol37127	O=P(O)(C[S+]([O-])Cc1ccccc1)C[S+]([O-])Cc1ccccc1
3.02999997138977	QSARToolbox	0	-1	O=P(O)(CSCc1ccccc1)CSCc1ccccc1	O=P([O-])(CSCc1ccccc1)CSCc1ccccc1,O=P(O)([CH-]SCc1ccccc1)CSCc1ccccc1	mol37128	O=P(O)(CSCc1ccccc1)CSCc1ccccc1
2.61999988555908	QSARToolbox	0	-1	O=P(O)(CSc1ccccc1)CSc1ccccc1	O=P(O)([CH-]Sc1ccccc1)CSc1ccccc1,O=P([O-])(CSc1ccccc1)CSc1ccccc1	mol37129	O=P(O)(CSc1ccccc1)CSc1ccccc1
1.60000002384186	QSARToolbox	1	0	O=[P@](O)(NCCCl)OCCC[NH2+]CCCl	O=[P@](O)(NCCCl)OCCCNCCCl,O=[P@]([O-])(NCCCl)OCCC[NH2+]CCCl	mol21412	O=P(O)(NCCCl)OCCCNCCCl
1.62000000476837	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(CO[P@@](=O)(O)NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(CO[P@@](=O)([O-])NS(=O)(=O)c2ccccc2)cc1,O=[N+]([O-])c1ccc(CO[P@@](=O)(O)[N-]S(=O)(=O)c2ccccc2)cc1	mol37130	O=[N+]([O-])c1ccc(COP(=O)(O)NS(=O)(=O)c2ccccc2)cc1
3.58999991416931	QSARToolbox	0	-1	O=P(O)(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl	mol37131	O=P(O)(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl
2.0	QSARToolbox	0	-1	O=[P@](O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2	O=[P@]([O-])(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2	mol37132	O=P(O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
2.71000003814697	QSARToolbox	-1	-2	O=[N+]([O-])OC[C@H](CCC[C-](P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-]	O=[N+]([O-])OC[C@H](CCC[C-](P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])[O-])P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])O)P(=O)([O-])O)O[N+](=O)[O-]	mol37133	O=[N+]([O-])OCC(CCCC(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
3.07999992370605	QSARToolbox	-1	-2	O=[N+]([O-])OCCCC[C-](P(=O)(O)O)P(=O)(O)O,O=[N+]([O-])OCCCCC(P(=O)([O-])O)P(=O)(O)O	O=[N+]([O-])OCCCCC(P(=O)([O-])[O-])P(=O)(O)O,O=[N+]([O-])OCCCCC(P(=O)([O-])O)P(=O)([O-])O,O=[N+]([O-])OCCCC[C-](P(=O)([O-])O)P(=O)(O)O	mol37134	O=[N+]([O-])OCCCCC(P(=O)(O)O)P(=O)(O)O
6.76999998092651	QSARToolbox	-1	-2	O=C(N[C-](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C([N-][C@H](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C@H](Cc1ccccc1)P(=O)([O-])O)c1ccccc1	O=C(N[C-](Cc1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C-](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C@H](Cc1ccccc1)P(=O)([O-])[O-])c1ccccc1,O=C([N-][C@H](Cc1ccccc1)P(=O)([O-])O)c1ccccc1	mol37135	O=C(NC(Cc1ccccc1)P(=O)(O)O)c1ccccc1
5.92000007629395	QSARToolbox	-3	-4	O=P([O-])(O)C(Cl)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(Cl)(P(=O)([O-])O)P(=O)(O)O	O=P([O-])([O-])C(Cl)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(Cl)(P(=O)([O-])[O-])P(=O)(O)O	mol37136	O=P(O)(O)C(Cl)(P(=O)(O)O)P(=O)(O)O
4.82000017166138	QSARToolbox	-2	-3	O=P([O-])(O)C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1	O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37137	O=P(O)(O)C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1
5.59999990463257	QSARToolbox	-2	-3	O=P([O-])(O)C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1	O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37137	O=P(O)(O)C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1
5.17999982833862	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1,O=P([O-])(O)C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)[nH+]1	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])[O-])[nH+]1	mol37138	O=P(O)(O)C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1
5.30000019073486	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1,O=P([O-])(O)C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)[nH+]1	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])[O-])[nH+]1	mol37138	O=P(O)(O)C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1
5.76999998092651	QSARToolbox	-3	-4	O=P([O-])([O-])C(F)(P(=O)([O-])O)P(=O)(O)O,O=P([O-])(O)C(F)(P(=O)([O-])O)P(=O)([O-])O	O=P([O-])([O-])C(F)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(F)(P(=O)([O-])[O-])P(=O)(O)O	mol37139	O=P(O)(O)C(F)(P(=O)(O)O)P(=O)(O)O
6.01999998092651	QSARToolbox	-2	-3	O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P(O)(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1	O=P([O-])(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1	mol37140	O=P(O)(O)C(F)c1ccc(C(F)P(=O)(O)O)cc1
6.36999988555908	QSARToolbox	-2	-3	O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P(O)(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1	O=P([O-])(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1	mol37140	O=P(O)(O)C(F)c1ccc(C(F)P(=O)(O)O)cc1
6.01000022888184	QSARToolbox	-2	-3	O=P([O-])(O)[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])([O-])[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	mol37141	O=P(O)(O)C(F)c1cccc(C(F)P(=O)(O)O)c1
6.36999988555908	QSARToolbox	-2	-3	O=P([O-])(O)[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])([O-])[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	mol37141	O=P(O)(O)C(F)c1cccc(C(F)P(=O)(O)O)c1
5.80000019073486	QSARToolbox	-2	-3	O=P(O)(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](F)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-](F)P(=O)([O-])O)c1	O=P(O)(O)c1cccc([C-](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C-](F)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])O)c1	mol37142	O=P(O)(O)c1cccc(C(F)P(=O)(O)O)c1
6.98999977111816	QSARToolbox	-3	-4	O=P(O)(O)c1cccc([C-](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C-](F)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc([C-](F)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])[O-])c1	mol37142	O=P(O)(O)c1cccc(C(F)P(=O)(O)O)c1
6.44999980926514	QSARToolbox	-1	-2	O=C(N[C@@H](c1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C@@H](c1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C-](c1ccccc1)P(=O)(O)O)c1ccccc1	O=C(N[C@@H](c1ccccc1)P(=O)([O-])[O-])c1ccccc1,O=C(N[C-](c1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C-](c1ccccc1)P(=O)(O)O)c1ccccc1,O=C([N-][C@@H](c1ccccc1)P(=O)([O-])O)c1ccccc1	mol37144	O=C(NC(c1ccccc1)P(=O)(O)O)c1ccccc1
6.46000003814697	QSARToolbox	-3	-4	O=P([O-])(O)[C-](P(=O)([O-])O)P(=O)(O)O,O=P([O-])([O-])[C-](P(=O)(O)O)P(=O)(O)O,O=P([O-])(O)C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(P(=O)([O-])O)P(=O)(O)O	O=P([O-])([O-])C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])[C-](P(=O)([O-])O)P(=O)(O)O,O=P([O-])([O-])C(P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)[C-](P(=O)([O-])O)P(=O)([O-])O	mol37145	O=P(O)(O)C(P(=O)(O)O)P(=O)(O)O
2.26999998092651	QSARToolbox	-1	-2	O=P(O)(O)[C-](Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O	O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)[C-](Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O	mol37146	O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
1.86000001430511	QSARToolbox	-1	-2	O=P([O-])(O)C1(P(=O)(O)O)Oc2ccccc2O1	O=P([O-])([O-])C1(P(=O)(O)O)Oc2ccccc2O1,O=P([O-])(O)C1(P(=O)([O-])O)Oc2ccccc2O1	mol37147	O=P(O)(O)C1(P(=O)(O)O)Oc2ccccc2O1
1.76999998092651	QSARToolbox	0	-1	O=C1CC[C@@H](P(=O)(O)O)N1	O=C1CC[C@@H](P(=O)([O-])O)N1,O=C1CC[C@@H](P(=O)(O)O)[N-]1,O=C1CC[C-](P(=O)(O)O)N1	mol37148	O=C1CCC(P(=O)(O)O)N1
6.44999980926514	QSARToolbox	-2	-3	C=C([CH-]P(=O)([O-])O)CP(=O)(O)O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])O,C=C(CP(=O)([O-])O)CP(=O)([O-])O,C=C(CP(=O)([O-])[O-])CP(=O)(O)O,C=C([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	C=C([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O,C=C(CP(=O)([O-])[O-])CP(=O)([O-])O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])[O-],C=C([CH-]P(=O)([O-])O)CP(=O)([O-])O,C=C([CH-]P(=O)([O-])[O-])CP(=O)(O)O	mol37149	C=C(CP(=O)(O)O)CP(=O)(O)O
7.44999980926514	QSARToolbox	-2	-3	C=C([CH-]P(=O)([O-])O)CP(=O)(O)O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])O,C=C(CP(=O)([O-])O)CP(=O)([O-])O,C=C(CP(=O)([O-])[O-])CP(=O)(O)O,C=C([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	C=C([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O,C=C(CP(=O)([O-])[O-])CP(=O)([O-])O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])[O-],C=C([CH-]P(=O)([O-])O)CP(=O)([O-])O,C=C([CH-]P(=O)([O-])[O-])CP(=O)(O)O	mol37149	C=C(CP(=O)(O)O)CP(=O)(O)O
11.1300001144409	QSARToolbox	-5	-6	O=P([O-])([O-])[CH-]C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])[CH-][C-](P(=O)([O-])O)P(=O)(O)O,O=P(O)(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-]C(P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])O,O=P(O)(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])(O)[CH-][C-](P(=O)([O-])[O-])P(=O)(O)O,O=P(O)(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])([O-])CC(P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)[CH-][C-](P(=O)([O-])O)P(=O)([O-])O	O=P([O-])([O-])[CH-][C-](P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-]C(P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])CC(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-][C-](P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P(O)(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])[O-]	mol37150	O=P(O)(O)CC(P(=O)(O)O)P(=O)(O)O
2.70000004768372	QSARToolbox	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
5.38000011444092	QSARToolbox	-1	-2	O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P(O)(O)[CH-]CN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1	O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])[O-])CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P(O)(O)[CH-]CN1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1,O=P(O)(O)[CH-]CN1CCN(C[CH-]P(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])(O)[CH-]CN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1	mol37151	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1
2.0	QSARToolbox	4	3	O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CC[NH+]1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,OP(O)(=[OH+])CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC1,O=P([O-])(O)CC[NH+]1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1	mol37152	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1
5.57999992370606	QSARToolbox	0	-1	O=P([O-])(O)CC[NH2+]CCNCCP(=O)(O)O,O=P([O-])(O)CC[NH2+]CC[NH2+]CCP(=O)([O-])O,O=P([O-])([O-])CC[NH2+]CC[NH2+]CCP(=O)(O)O,O=P([O-])(O)CCNCC[NH2+]CCP(=O)(O)O,O=P(O)(O)CCNCCNCCP(=O)(O)O	O=P([O-])([O-])CC[NH2+]CCNCCP(=O)(O)O,O=P(O)(O)[CH-]CNCCNCCP(=O)(O)O,O=P([O-])([O-])CCNCC[NH2+]CCP(=O)(O)O,O=P([O-])(O)CCNCC[NH2+]CCP(=O)([O-])O,O=P([O-])([O-])CC[NH2+]CC[NH2+]CCP(=O)([O-])O,O=P([O-])(O)CCNCCNCCP(=O)(O)O	mol37153	O=P(O)(O)CCNCCNCCP(=O)(O)O
1.94000005722046	QSARToolbox	1	0	O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=[OH+])(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(O)(O)=[OH+])CCP(=O)(c1ccccc1)c1ccccc1	O=P([O-])(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])([O-])C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])(O)C[NH+](CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)([O-])O)CCP(=O)(c1ccccc1)c1ccccc1	mol37154	O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1
4.51999998092651	QSARToolbox	-3	-4	O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)(O)O,O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])(O)CN(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P(O)(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)(O)O,O=P([O-])([O-])C[NH+](Cc1cccc(C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1,O=P([O-])([O-])C[NH+](Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1,O=P([O-])(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1,O=P([O-])([O-])C[NH+](Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)(O)O,O=P([O-])([O-])C[NH+](Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])(O)CN(Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)(O)O	O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])[O-])CP(=O)([O-])O)c1)CP(=O)(O)O,O=P([O-])(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)(O)O,O=P([O-])(O)CN(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)c1)CP(=O)(O)O,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](Cc1cccc(C[NH+](CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)([O-])[O-])CP(=O)(O)O)c1,O=P([O-])(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)([O-])O)c1,O=P([O-])([O-])[CH-]N(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])O,O=P(O)(O)[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1,O=P([O-])(O)[CH-]N(Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)(O)O,O=P([O-])([O-])CN(Cc1cccc(C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](Cc1cccc(CN(CP(=O)([O-])O)CP(=O)([O-])O)c1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1cccc(CN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)c1,O=P([O-])([O-])C[NH+](Cc1cccc(C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](Cc1cccc(CN(CP(=O)([O-])O)CP(=O)(O)O)c1)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(Cc1cccc(CN([CH-]P(=O)(O)O)CP(=O)(O)O)c1)CP(=O)(O)O,O=P([O-])([O-])CN(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)([O-])[O-]	mol37155	O=P(O)(O)CN(Cc1cccc(CN(CP(=O)(O)O)CP(=O)(O)O)c1)CP(=O)(O)O
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4.88000011444092	QSARToolbox	-3	-4	O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])(O)CN1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)([O-])O)CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)([O-])O)CC[NH+](CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC1,O=P([O-])(O)[CH-]N1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC[NH+](CP(=O)(O)O)CC1,O=P([O-])(O)[CH-]N1CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])(O)CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])O)CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)([O-])O)CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])(O)[CH-]N1CCN(CP(=O)(O)O)CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])[CH-]N1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P(O)(O)[CH-]N1CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CCN([CH-]P(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1	O=P([O-])([O-])[CH-]N1CCN(CP(=O)(O)O)CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])[CH-]N1CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC1,O=P(O)(O)[CH-]N1CCN([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CC1,O=P([O-])(O)CN1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])(O)[CH-]N1CCN(CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])(O)[CH-]N1CCN([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC1,O=P([O-])(O)[CH-]N1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)([O-])O)CC1,O=P([O-])([O-])[CH-]N1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CC1,O=P(O)(O)[CH-]N1CCN([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CCN([CH-]P(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])O)CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)([O-])[O-])CC1,O=P([O-])([O-])[CH-]N1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC1,O=P([O-])(O)[CH-]N1CCN(CP(=O)(O)O)CCN(CP(=O)([O-])[O-])CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CC[NH+](CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])O)CC1,O=P([O-])([O-])C[NH+]1CCN(CP(=O)([O-])O)CC[NH+](CP(=O)([O-])[O-])CC[NH+](CP(=O)([O-])[O-])CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CCN(CP(=O)([O-])O)CC1,O=P([O-])([O-])CN1CCN(CP(=O)([O-])O)CCN(CP(=O)(O)O)CCN(CP(=O)([O-])O)CC1,O=P(O)(O)[CH-]N1CCN(CP(=O)([O-])[O-])CCN([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CC1,O=P([O-])([O-])CN1CC[NH+](CP(=O)([O-])[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11.039999961853	QSARToolbox	-3	-4	O=P([O-])(O)[CH-]N1CCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN(CP(=O)(O)O)CCOCC1,O=P(O)(O)[CH-]N1CCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])CN1CCOCC[NH+](CP(=O)([O-])[O-])CCOCC1,O=P([O-])(O)[CH-]N1CCOCCN(CP(=O)([O-])O)CCOCC1	O=P([O-])(O)[CH-]N1CCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])(O)[CH-]N1CCOCCN([CH-]P(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])CN1CCOCCN(CP(=O)([O-])[O-])CCOCC1	mol37162	O=P(O)(O)CN1CCOCCN(CP(=O)(O)O)CCOCC1
10.8699998855591	QSARToolbox	-3	-4	O=P([O-])([O-])CN1CCOCCOCC[NH+](CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCOCCN(CP(=O)(O)O)CCOCC1,O=P(O)(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1	O=P([O-])([O-])[CH-]N1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN([CH-]P(=O)([O-])O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1	mol37163	O=P(O)(O)CN1CCOCCOCCN(CP(=O)(O)O)CCOCC1
6.59999990463257	QSARToolbox	-1	-2	O=C([N-]CP(=O)(O)O)c1ccccc1,O=C(N[CH-]P(=O)(O)O)c1ccccc1,O=C(NCP(=O)([O-])O)c1ccccc1	O=C([N-][CH-]P(=O)(O)O)c1ccccc1,O=C(N[CH-]P(=O)([O-])O)c1ccccc1,O=C([N-]CP(=O)([O-])O)c1ccccc1,O=C(NCP(=O)([O-])[O-])c1ccccc1	mol37164	O=C(NCP(=O)(O)O)c1ccccc1
7.07000017166138	QSARToolbox	-1	-2	O=P([O-])(O)COc1c(Cl)cc(Cl)cc1Cl	O=P([O-])([O-])COc1c(Cl)cc(Cl)cc1Cl	mol10322	O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl
7.1100001335144	QSARToolbox	-1	-2	O=P([O-])(O)COc1c(Cl)cccc1Cl	O=P([O-])([O-])COc1c(Cl)cccc1Cl	mol10335	O=P(O)(O)COc1c(Cl)cccc1Cl
1.25999999046326	QSARToolbox	0	-1	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)COc1cc(Cl)c(Cl)cc1Cl	mol10321	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl
6.82000017166138	QSARToolbox	-1	-2	O=P([O-])(O)COc1ccc(Cl)cc1	O=P([O-])([O-])COc1ccc(Cl)cc1	mol10363	O=P(O)(O)COc1ccc(Cl)cc1
1.29999995231628	QSARToolbox	0	-1	O=P(O)(O)COc1ccc(Cl)cc1Cl	O=P([O-])(O)COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
1.37000000476837	QSARToolbox	0	-1	O=P(O)(O)COc1ccccc1	O=P([O-])(O)COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
1.42999994754791	QSARToolbox	0	-1	O=P(O)(O)COc1ccccc1Cl	O=P([O-])(O)COc1ccccc1Cl	mol10362	O=P(O)(O)COc1ccccc1Cl
1.5	QSARToolbox	-1	-2	O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O	O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)([O-])O,O=P(O)(O)[CH-]c1cc([CH-]P(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)([O-])O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])([O-])Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)([O-])O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)([O-])O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)([O-])O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c([CH-]P(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)([O-])O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1[CH-]P(=O)(O)O	mol37165	O=P(O)(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2	O=P([O-])(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2,O=P(O)(O)[CH-]c1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2	mol37166	O=P(O)(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2
5.26999998092651	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1	O=P([O-])([O-])[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37167	O=P(O)(O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
6.63000011444092	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1	O=P([O-])([O-])[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37167	O=P(O)(O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
6.30000019073486	QSARToolbox	-2	-3	O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])O)cc1	O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1	mol37168	O=P(O)(O)Cc1ccc(C(F)P(=O)(O)O)cc1
7.71999979019165	QSARToolbox	-3	-4	O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1	O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)([O-])O)cc1	mol37168	O=P(O)(O)Cc1ccc(C(F)P(=O)(O)O)cc1
5.03999996185303	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P(O)(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P([O-])([O-])[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)([O-])O)c1	mol37169	O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1
5.84000015258789	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P(O)(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P([O-])([O-])[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)([O-])O)c1	mol37169	O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1
6.46999979019165	QSARToolbox	-2	-3	O=P(O)(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc(P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(P(=O)(O)O)c1	O=P([O-])(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])O)c1	mol37170	O=P(O)(O)Cc1cccc(P(=O)(O)O)c1
7.6100001335144	QSARToolbox	-3	-4	O=P([O-])(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])O)c1	O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)([O-])O)c1	mol37170	O=P(O)(O)Cc1cccc(P(=O)(O)O)c1
2.91000008583069	QSARToolbox	0	-1	O=P(O)(O)NCCc1ccccc1	O=P([O-])(O)NCCc1ccccc1,O=P(O)(O)[N-]CCc1ccccc1	mol37171	O=P(O)(O)NCCc1ccccc1
8.84000015258789	QSARToolbox	-1	-2	O=P(O)(O)[N-]Cc1ccccc1,O=P([O-])(O)NCc1ccccc1	O=P([O-])([O-])NCc1ccccc1,O=P([O-])(O)[N-]Cc1ccccc1	mol37172	O=P(O)(O)NCc1ccccc1
4.0	QSARToolbox	-1	-2	O=C(OP(=O)([O-])O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(OP(=O)([O-])[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol37173	O=C(OP(=O)(O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.30000019073486	QSARToolbox	-1	-2	O=C(OP(=O)([O-])O)c1ccc([N+](=O)[O-])cc1	O=C(OP(=O)([O-])[O-])c1ccc([N+](=O)[O-])cc1	mol37174	O=C(OP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
5.90000009536743	QSARToolbox	0	-1	O=P([O-])(O)OCCC[NH2+]CCCl,O=P(O)(O)OCCCNCCCl	O=P([O-])(O)OCCCNCCCl,O=P([O-])([O-])OCCC[NH2+]CCCl	mol21408	O=P(O)(O)OCCCNCCCl
2.03999996185303	QSARToolbox	0	-1	O=P(O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)OCCOc1cc(Cl)c(Cl)cc1Cl	mol37175	O=P(O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl
6.57999992370606	QSARToolbox	-1	-2	O=P([O-])(O)OCCOc1ccccc1Cl	O=P([O-])([O-])OCCOc1ccccc1Cl	mol10795	O=P(O)(O)OCCOc1ccccc1Cl
6.19999980926514	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(COP(=O)([O-])O)c1	O=[N+]([O-])c1cccc(COP(=O)([O-])[O-])c1	mol37176	O=[N+]([O-])c1cccc(COP(=O)(O)O)c1
5.90999984741211	QSARToolbox	-4	-5	O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)CCC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])CCC[C@H]1OP(=O)(O)O	O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])CCC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])[O-])C1OP(=O)([O-])O	mol37177	O=P(O)(O)OC1[C@H](OP(=O)(O)O)CCC[C@H]1OP(=O)(O)O
1.94000005722046	QSARToolbox	-2	-3	O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)([O-])O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1	mol37178	O=P(O)(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
1.55999994277954	QSARToolbox	-1	-2	O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1	mol37179	O=P(O)(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
5.1399998664856	QSARToolbox	-2	-3	O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CNC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)(O)O)C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)(O)O)CNC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O	O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)([O-])O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])C[NH2+]C[C@H]1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)(O)O	mol37180	O=P(O)(O)OC1[C@H](OP(=O)(O)O)CNC[C@H]1OP(=O)(O)O
5.57000017166138	QSARToolbox	-3	-4	O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O	O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O	mol37181	O=P(O)(O)OC1[C@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
5.44000005722046	QSARToolbox	-3	-4	O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)(O)O	mol37182	O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
1.62000000476837	QSARToolbox	-2	-3	O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)([O-])O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@H]1OP(=O)([O-])O	mol37183	O=P(O)(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
1.66999995708466	QSARToolbox	-2	-3	O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O	O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)([O-])O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@@H]1OP(=O)([O-])O	mol37184	O=P(O)(O)O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
5.46999979019165	QSARToolbox	-1	-2	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
0.529999971389771	QSARToolbox	0	-1	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
5.8899998664856	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1	O=P([O-])([O-])Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
0.699999988079071	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1	O=P([O-])(O)Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.76000022888184	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	O=P([O-])([O-])Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
0.649999976158142	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1Cl	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
4.67000007629395	QSARToolbox	0	-1	O=P([O-])(O)Oc1ccccc1-c1[nH]cc[nH+]1,O=P(O)(O)Oc1ccccc1-c1ncc[nH]1	O=P(O)(O)Oc1ccccc1-c1ncc[n-]1,O=P([O-])(O)Oc1ccccc1-c1ncc[nH]1,O=P([O-])([O-])Oc1ccccc1-c1[nH]cc[nH+]1	mol37185	O=P(O)(O)Oc1ccccc1-c1ncc[nH]1
1.67999994754791	QSARToolbox	0	-1	O=P(O)(O)[C@@H]1CCCC[C@H]1P(=O)(O)O	O=P([O-])(O)[C@@H]1CCCC[C@H]1P(=O)(O)O,O=P(O)(O)[C-]1CCCC[C@H]1P(=O)(O)O	mol37186	O=P(O)(O)[C@@H]1CCCC[C@H]1P(=O)(O)O
2.39000010490417	QSARToolbox	0	-1	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2	O=P([O-])(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2	mol37187	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
2.26999998092651	QSARToolbox	0	-1	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2	O=P([O-])(O)c1ccc2c(c1)OCCOCCOCCOCCO2	mol37188	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2
7.15000009536743	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc2c(c1)OCO2	O=P([O-])([O-])c1ccc2c(c1)OCO2	mol28967	O=P(O)(O)c1ccc2c(c1)OCO2
5.15999984741211	QSARToolbox	-2	-3	O=P([O-])([O-])c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1	O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])O)c1	mol37189	O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
6.90000009536743	QSARToolbox	-3	-4	O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])[O-])c1	mol37189	O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
3.14000010490417	QSARToolbox	-1	-2	O=P([O-])(O)c1cccc(P(=O)([O-])O)[nH+]1,O=P([O-])(O)c1cccc(P(=O)(O)O)n1,O=P([O-])([O-])c1cccc(P(=O)(O)O)[nH+]1	O=P([O-])([O-])c1cccc(P(=O)([O-])O)[nH+]1,O=P([O-])(O)c1cccc(P(=O)([O-])O)n1,O=P([O-])([O-])c1cccc(P(=O)(O)O)n1	mol37190	O=P(O)(O)c1cccc(P(=O)(O)O)n1
2.05999994277954	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O	mol37191	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O
2.63000011444092	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O	mol37192	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O
2.6800000667572	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O	mol37193	O=P(O)(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O
2.97000002861023	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O	mol37194	O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O
3.0699999332428	QSARToolbox	0	-1	O=P1(O)CCC1	O=P1([O-])CCC1	mol15830	O=P1(O)CCC1
2.55999994277954	QSARToolbox	0	-1	O=[P@]1(O)CS[C@H](c2ccccc2)SC1	O=[P@]1([O-])CS[C@H](c2ccccc2)SC1,O=[P@@]1(O)[CH-]S[C@@H](c2ccccc2)SC1	mol37195	O=P1(O)CSC(c2ccccc2)SC1
6.82000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCCCN1CCOCC1,O=S(=O)([O-])CCCC[NH+]1CCOCC1	O=S(=O)([O-])CCCCN1CCOCC1	mol37196	O=S(=O)(O)CCCCN1CCOCC1
7.17000007629395	QSARToolbox	0	-1	O=S(=O)(O)CCN=Cc1ccc[nH]1,O=S(=O)([O-])CC[NH+]=Cc1ccc[nH]1	O=S(=O)(O)CCN=Cc1ccc[n-]1,O=S(=O)([O-])CCN=Cc1ccc[nH]1	mol37197	O=S(=O)(O)CCN=Cc1ccc[nH]1
8.64000034332275	QSARToolbox	0	-1	O=S(=O)(O)CCN=Cc1ccc[nH]1,O=S(=O)([O-])CC[NH+]=Cc1ccc[nH]1	O=S(=O)(O)CCN=Cc1ccc[n-]1,O=S(=O)([O-])CCN=Cc1ccc[nH]1	mol37197	O=S(=O)(O)CCN=Cc1ccc[nH]1
11.9700002670288	QSARToolbox	-2	-3	O=C(NCCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	O=C([N-]CCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)O,O=C([N-]CCS(=O)(=O)O)C(=S)[N-]CCS(=O)(=O)[O-],O=C(NCCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)[O-],O=C([N-]CCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	mol9920	O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O
9.38000011444092	QSARToolbox	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.55000019073486	QSARToolbox	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
8.46000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCNCc1ccccc1,O=S(=O)([O-])CC[NH2+]Cc1ccccc1	O=S(=O)([O-])CCNCc1ccccc1	mol37198	O=S(=O)(O)CCNCc1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]c1ccccc1,O=S(=O)(O)CCNc1ccccc1	O=S(=O)([O-])CCNc1ccccc1	mol5312	O=S(=O)(O)CCNc1ccccc1
3.80999994277954	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]c1ccccc1,O=S(=O)(O)CCNc1ccccc1	O=S(=O)([O-])CCNc1ccccc1	mol5312	O=S(=O)(O)CCNc1ccccc1
6.55000019073486	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]C1CCCCC1,O=S(=O)(O)CNC1CCCCC1	O=S(=O)([O-])CNC1CCCCC1	mol37199	O=S(=O)(O)CNC1CCCCC1
5.01999998092651	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+][C@H]1CCCC[C@H]1Cl,O=S(=O)(O)CN[C@H]1CCCC[C@H]1Cl	O=S(=O)([O-])CN[C@H]1CCCC[C@H]1Cl	mol37200	O=S(=O)(O)CN[C@H]1CCCC[C@H]1Cl
0.239999994635582	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]c1ccc(Br)cc1,O=S(=O)(O)CNc1ccc(Br)cc1	O=S(=O)([O-])CNc1ccc(Br)cc1	mol37201	O=S(=O)(O)CNc1ccc(Br)cc1
0.259999990463257	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]c1ccc(Cl)cc1,O=S(=O)(O)CNc1ccc(Cl)cc1	O=S(=O)([O-])CNc1ccc(Cl)cc1	mol37202	O=S(=O)(O)CNc1ccc(Cl)cc1
9.5	QSARToolbox	-3	-4	O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3[nH+]c(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1	O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1	mol37203	O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1
11.6700000762939	QSARToolbox	-2	-3	O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)O)cc1,O=C(NCc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1,O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=[SH+])NCc1ccc(S(=O)(=O)[O-])cc1	O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1	mol37204	O=C(NCc1ccc(S(=O)(=O)O)cc1)C(=S)NCc1ccc(S(=O)(=O)O)cc1
9.80000019073486	QSARToolbox	-4	-5	O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1	O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1	mol37205	O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
8.57999992370606	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1N=C1CCCN1,O=S(=O)([O-])c1ccccc1[NH+]=C1CCCN1	O=S(=O)([O-])c1ccccc1N=C1CCCN1,O=S(=O)(O)c1ccccc1N=C1CCC[N-]1	mol37206	O=S(=O)(O)c1ccccc1N=C1CCCN1
2.23000001907349	QSARToolbox	0	-1	O=[S@](O)CCCCc1ccccc1	O=[S@]([O-])CCCCc1ccccc1	mol11395	O=S(O)CCCCc1ccccc1
2.04999995231628	QSARToolbox	0	-1	O=[S@](O)CCCc1ccccc1	O=[S@]([O-])CCCc1ccccc1	mol11061	O=S(O)CCCc1ccccc1
1.88999998569489	QSARToolbox	0	-1	O=[S@](O)CCc1ccccc1	O=[S@]([O-])CCc1ccccc1	mol10660	O=S(O)CCc1ccccc1
1.45000004768372	QSARToolbox	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
2.27999997138977	QSARToolbox	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
1.88999998569489	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Br)cc1	O=[S@@]([O-])c1ccc(Br)cc1	mol9875	O=S(O)c1ccc(Br)cc1
3.63000011444092	QSARToolbox	0	-1	O=[As](O)(O)CCCCl	O=[As]([O-])(O)CCCCl	mol33115	O=[As](O)(O)CCCCl
8.52999973297119	QSARToolbox	-1	-2	O=[As]([O-])(O)CCCCl	O=[As]([O-])([O-])CCCCl	mol33115	O=[As](O)(O)CCCCl
3.6800000667572	QSARToolbox	0	-1	O=[As](O)(O)CCCl	O=[As]([O-])(O)CCCl	mol33113	O=[As](O)(O)CCCl
8.36999988555908	QSARToolbox	-1	-2	O=[As]([O-])(O)CCCl	O=[As]([O-])([O-])CCCl	mol33113	O=[As](O)(O)CCCl
3.25	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Br)cc1	O=[As]([O-])(O)c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
8.1899995803833	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc(Br)cc1	O=[As]([O-])([O-])c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
2.8199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1Cl	O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1Cl	mol37207	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1Cl
3.14000010490417	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1Cl	O=[As]([O-])(O)c1ccc(Cl)cc1Cl	mol33138	O=[As](O)(O)c1ccc(Cl)cc1Cl
8.23999977111816	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc(I)cc1	O=[As]([O-])([O-])c1ccc(I)cc1	mol33136	O=[As](O)(O)c1ccc(I)cc1
7.86999988555908	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([As](=O)([O-])O)c2ccccc12	O=[N+]([O-])c1ccc([As](=O)([O-])[O-])c2ccccc12	mol37208	O=[N+]([O-])c1ccc([As](=O)(O)O)c2ccccc12
8.47000026702881	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc2ccccc2c1	O=[As]([O-])([O-])c1ccc2ccccc2c1	mol33126	O=[As](O)(O)c1ccc2ccccc2c1
3.90000009536743	QSARToolbox	2	1	OB(O)c1cc[nH+]c(-c2cc(B(O)O)cc[nH+]2)c1	[O-]B(O)c1cc[nH+]c(-c2cc(B(O)O)cc[nH+]2)c1,OB(O)c1ccnc(-c2cc(B(O)O)cc[nH+]2)c1	mol37210	OB(O)c1ccnc(-c2cc(B(O)O)ccn2)c1
7.0	QSARToolbox	1	0	OB(O)c1cc[nH+]c(-c2ccccn2)c1,[O-]B(O)c1cc[nH+]c(-c2cccc[nH+]2)c1,OB(O)c1ccnc(-c2cccc[nH+]2)c1	[O-]B([O-])c1cc[nH+]c(-c2cccc[nH+]2)c1,[O-]B(O)c1ccnc(-c2cccc[nH+]2)c1,OB(O)c1ccnc(-c2ccccn2)c1,[O-]B(O)c1cc[nH+]c(-c2ccccn2)c1	mol37211	OB(O)c1ccnc(-c2ccccn2)c1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-]	O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H]([O-])C(=O)O,O=C(O)[C-](O)CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-]	mol37212	O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O
3.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O	O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H]([O-])[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H]([O-])C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C-](O)CCN[C@H](C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H]([O-])CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-]	mol37213	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC(O)[C@H]1C(=O)O
0.829999983310699	QSARToolbox	5	4	O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol37214	O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4nc(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
1.00999999046326	QSARToolbox	4	3	O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)(O)CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)(O)CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol37216	O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
8.5	QSARToolbox	1	0	CCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	CCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	mol14956	CCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
8.94999980926514	QSARToolbox	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol3227	CC(C=C(c1cccs1)c1cccs1)N(C)C
8.89999961853027	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@H](C)C=C(c1cccs1)c1cccs1	mol3225	CCN(CC)C(C)C=C(c1cccs1)c1cccs1
8.46000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.40999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
6.09999990463257	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.5	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
10.8299999237061	QSARToolbox	1	0	CC[C@@H](C)[NH+]1CCCCC1	CC[C@@H](C)N1CCCCC1	mol24527	CCC(C)N1CCCCC1
6.94999980926514	QSARToolbox	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
6.15000009536743	QSARToolbox	0	-1	C[C@@H](C(=O)[O-])[NH+](CCCl)CCCl,C[C@@H](C(=O)O)N(CCCl)CCCl	C[C@@H](C(=O)[O-])N(CCCl)CCCl	mol37217	CC(C(=O)O)N(CCCl)CCCl
3.51999998092651	QSARToolbox	0	-1	C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],C[C@@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37218	CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
6.34000015258789	QSARToolbox	1	0	CCOC(=O)C[C@H](c1ccccc1)[NH+](C)C	CCOC(=O)C[C@H](c1ccccc1)N(C)C	mol14464	CCOC(=O)CC(c1ccccc1)N(C)C
5.76999998092651	QSARToolbox	1	0	CCOC(=O)C[C@@H]([NH2+]C)c1ccccc1	CCOC(=O)C[C@@H](NC)c1ccccc1	mol14328	CCOC(=O)CC(NC)c1ccccc1
3.54999995231628	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37219	CC(C)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
3.61999988555908	QSARToolbox	-1	-2	O=C(O)C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C([O-])C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol37220	O=C(O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
2.07999992370605	QSARToolbox	1	0	O=C(O)[C@H](CC(O)=[OH+])NCCO,O=C(O)C[C@H](NCC[OH2+])C(=O)O,O=C(O)C[C@H](NCCO)C(O)=[OH+],O=C(O)C[C@H]([NH2+]CCO)C(=O)O	O=C(O)C[C@H]([NH2+]CCO)C(=O)[O-],O=C([O-])C[C@H]([NH2+]CCO)C(=O)O,O=C(O)C[C@H](NCCO)C(=O)O	mol37221	O=C(O)CC(NCCO)C(=O)O
3.60999989509583	QSARToolbox	-1	-2	O=C([O-])C[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-],O=C(O)C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)[O-]	mol37222	O=C(O)CC(NS(=O)(=O)c1ccccc1)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37223	O=C(O)CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
7.80999994277954	QSARToolbox	0	-1	CSCC[C@@H](NC(=O)CN)C(=O)O,CSCC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CSCC[C@@H](NC(=O)CN)C(=O)[O-]	mol10378	CSCCC(NC(=O)CN)C(=O)O
6.30000019073486	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])C(C)(C)S,COC(=[OH+])[C@@H]([NH3+])C(C)(C)[S-],COC(=[OH+])[C@@H](N)C(C)(C)S	COC(=[OH+])[C@@H](N)C(C)(C)[S-],COC(=O)[C@@H]([NH3+])C(C)(C)[S-],COC(=O)[C@@H](N)C(C)(C)S	mol37225	COC(=O)C(N)C(C)(C)S
8.47999954223633	QSARToolbox	0	-1	CSC(C)(C)[C@H](N)C(=O)O,CSC(C)(C)[C@H]([NH3+])C(=O)[O-]	CSC(C)(C)[C@H](N)C(=O)[O-]	mol37226	CSC(C)(C)C(N)C(=O)O
3.05999994277954	QSARToolbox	1	0	CC(C)CC[C@@H]([NH3+])C(=O)O	CC(C)CC[C@@H]([NH3+])C(=O)[O-],CC(C)CC[C@@H](N)C(=O)O	mol13129	CC(C)CCC(N)C(=O)O
8.97000026702881	QSARToolbox	0	-1	COC[C@@H]([NH3+])C(=O)[O-],COC[C@@H](N)C(=O)O	COC[C@@H](N)C(=O)[O-]	mol29304	COCC(N)C(=O)O
3.54999995231628	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],CC(C)[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37227	CC(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
2.99000000953674	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H](O)c1ccc([N+](=O)[O-])cc1	mol13295	O=C(O)C(O)c1ccc([N+](=O)[O-])cc1
-1.48000001907349	QSARToolbox	1	0	C[S@@+]([O-])c1cncc[nH+]1,C[S@@+]([O-])c1c[nH+]ccn1	C[S@@+]([O-])c1cnccn1	mol6780	C[S+]([O-])c1cnccn1
-2.47000002861023	QSARToolbox	1	0	CS(=O)(=O)c1cncc[nH+]1,CS(=O)(=O)c1c[nH+]ccn1	CS(=O)(=O)c1cnccn1	mol6781	CS(=O)(=O)c1cnccn1
5.6100001335144	QSARToolbox	1	0	CSc1ccc([NH3+])nn1,CSc1ccc(N)[nH+]n1,CSc1ccc(N)n[nH+]1	CSc1ccc(N)nn1	mol6957	CSc1ccc(N)nn1
-1.38999998569489	QSARToolbox	1	0	Oc1ccc(=S)[nH][nH+]1	Oc1ccc(=S)[nH]n1	mol6961	Oc1ccc(=S)[nH]n1
3.3199999332428	QSARToolbox	0	-1	Oc1ccc(=S)[nH]n1	[O-]c1ccc(=S)[nH]n1,Oc1ccc(=S)[n-]n1	mol6961	Oc1ccc(=S)[nH]n1
-2.35999989509583	QSARToolbox	1	0	COc1ccc(=S)[nH][nH+]1	COc1ccc(=S)[nH]n1	mol6963	COc1ccc(=S)[nH]n1
6.94999980926514	QSARToolbox	0	-1	COc1ccc(=S)[nH]n1	COc1ccc(=S)[n-]n1	mol6963	COc1ccc(=S)[nH]n1
1.8400000333786	QSARToolbox	1	0	COc1ccc(SC)[nH+]n1,COc1ccc(SC)n[nH+]1	COc1ccc(SC)nn1	mol6970	COc1ccc(SC)nn1
-0.620000004768372	QSARToolbox	1	0	C[S@@+]([O-])c1ccc[nH+]n1,C[S@@+]([O-])c1cccn[nH+]1	C[S@@+]([O-])c1cccnn1	mol6972	C[S+]([O-])c1cccnn1
0.219999998807907	QSARToolbox	1	0	C[S@+]([O-])c1cc[nH+]nc1,C[S@+]([O-])c1ccn[nH+]c1	C[S@+]([O-])c1ccnnc1	mol6973	C[S+]([O-])c1ccnnc1
-1.10000002384186	QSARToolbox	1	0	CS(=O)(=O)c1cccn[nH+]1,CS(=O)(=O)c1ccc[nH+]n1	CS(=O)(=O)c1cccnn1	mol6974	CS(=O)(=O)c1cccnn1
-1.60000002384186	QSARToolbox	1	0	CS(=O)(=O)c1ccn[nH+]c1,CS(=O)(=O)c1cc[nH+]nc1	CS(=O)(=O)c1ccnnc1	mol6975	CS(=O)(=O)c1ccnnc1
3.97000002861023	QSARToolbox	1	0	[NH3+]c1ncncc1Br,Nc1[nH+]cncc1Br,Nc1nc[nH+]cc1Br	Nc1ncncc1Br	mol7000	Nc1ncncc1Br
2.88000011444092	QSARToolbox	1	0	CC(C)(C)c1nc([NH3+])ncc1Br,CC(C)(C)c1nc(N)[nH+]cc1Br,CC(C)(C)c1[nH+]c(N)ncc1Br	CC(C)(C)c1nc(N)ncc1Br	mol1606	CC(C)(C)c1nc(N)ncc1Br
3.29999995231628	QSARToolbox	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
2.60999989509583	QSARToolbox	1	0	Cc1[nH+]c(N)ncc1Br,Cc1nc([NH3+])ncc1Br,Cc1nc(N)[nH+]cc1Br	Cc1nc(N)ncc1Br	mol2192	Cc1nc(N)ncc1Br
3.59999990463257	QSARToolbox	1	0	Nc1ncc(-c2ccc(Br)cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc(Br)cc2)cn1	Nc1ncc(-c2ccc(Br)cc2)cn1	mol1608	Nc1ncc(-c2ccc(Br)cc2)cn1
4.57999992370606	QSARToolbox	1	0	CC(C)(C)c1ccnc(N)[nH+]1,CC(C)(C)c1ccnc([NH3+])n1,CC(C)(C)c1cc[nH+]c(N)n1	CC(C)(C)c1ccnc(N)n1	mol1609	CC(C)(C)c1ccnc(N)n1
2.59999990463257	QSARToolbox	1	0	NC(=O)c1cnc(N)[nH+]c1,NC(=O)c1cnc([NH3+])nc1	NC(=O)c1cnc(N)nc1	mol1610	NC(=O)c1cnc(N)nc1
4.13000011444092	QSARToolbox	1	0	NC(=O)c1cnc[nH+]c1N,NC(=O)c1c[nH+]cnc1N,NC(=O)c1cncnc1[NH3+]	NC(=O)c1cncnc1N	mol7009	NC(=O)c1cncnc1N
3.30999994277954	QSARToolbox	1	0	Cc1nc(N)[nH+]c(C)c1C(N)=O,Cc1nc([NH3+])nc(C)c1C(N)=O	Cc1nc(N)nc(C)c1C(N)=O	mol2523	Cc1nc(N)nc(C)c1C(N)=O
2.59999990463257	QSARToolbox	1	0	Cc1[nH+]c(N)ncc1C(N)=O,Cc1nc([NH3+])ncc1C(N)=O,Cc1nc(N)[nH+]cc1C(N)=O	Cc1nc(N)ncc1C(N)=O	mol7010	Cc1nc(N)ncc1C(N)=O
4.96999979019165	QSARToolbox	1	0	Cc1ncc(C(N)=O)c(N)[nH+]1,Cc1nc(N)c(C(N)=O)c[nH+]1,Cc1ncc(C(N)=O)c([NH3+])n1	Cc1ncc(C(N)=O)c(N)n1	mol7011	Cc1ncc(C(N)=O)c(N)n1
3.14000010490417	QSARToolbox	1	0	[NH3+]c1ncc(-c2ccc(Cl)cc2)cn1,Nc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)cn1	mol7023	Nc1ncc(-c2ccc(Cl)cc2)cn1
0.660000026226044	QSARToolbox	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
-1.48000001907349	QSARToolbox	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
1.66999995708466	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1C#N,Cc1nc(N)[nH+]c(C)c1C#N	Cc1nc(N)nc(C)c1C#N	mol7026	Cc1nc(N)nc(C)c1C#N
4.46999979019165	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.53999996185303	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.90999984741211	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1ccccc1,Cc1nc(N)[nH+]c(C)c1-c1ccccc1	Cc1nc(N)nc(C)c1-c1ccccc1	mol7052	Cc1nc(N)nc(C)c1-c1ccccc1
5.42000007629395	QSARToolbox	1	0	CCCc1c(C)nc(N)[nH+]c1C,CCCc1c(C)nc([NH3+])nc1C	CCCc1c(C)nc(N)nc1C	mol1611	CCCc1c(C)nc(N)nc1C
4.53000020980835	QSARToolbox	1	0	CCOC(=O)c1cnc(C)nc1[NH3+],CCOC(=O)c1cnc(C)[nH+]c1N,CCOC(=O)c1c[nH+]c(C)nc1N	CCOC(=O)c1cnc(C)nc1N	mol7058	CCOC(=O)c1cnc(C)nc1N
3.25	QSARToolbox	1	0	Nc1ncc(-c2ccc(F)cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc(F)cc2)cn1	Nc1ncc(-c2ccc(F)cc2)cn1	mol2193	Nc1ncc(-c2ccc(F)cc2)cn1
4.46000003814697	QSARToolbox	1	0	Cc1ncc(C=O)c(N)[nH+]1,Cc1ncc(C=O)c([NH3+])n1,Cc1nc(N)c(C=O)c[nH+]1	Cc1ncc(C=O)c(N)n1	mol7070	Cc1ncc(C=O)c(N)n1
4.30000019073486	QSARToolbox	1	0	Cc1nc(N)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(N)c([N+](=O)[O-])c([NH2+]N)n1,Cc1nc(NN)c([N+](=O)[O-])c(N)[nH+]1,Cc1nc([NH3+])c([N+](=O)[O-])c(NN)n1,Cc1nc(N)c([N+](=O)[O-])c(NN)[nH+]1	Cc1nc(N)c([N+](=O)[O-])c(NN)n1	mol7075	Cc1nc(N)c([N+](=O)[O-])c(NN)n1
3.65000009536743	QSARToolbox	1	0	NNc1ncnc([NH3+])c1[N+](=O)[O-],NNc1[nH+]cnc(N)c1[N+](=O)[O-],N[NH2+]c1ncnc(N)c1[N+](=O)[O-],NNc1nc[nH+]c(N)c1[N+](=O)[O-],Nc1ncnc(N[NH3+])c1[N+](=O)[O-]	NNc1ncnc(N)c1[N+](=O)[O-]	mol7076	NNc1ncnc(N)c1[N+](=O)[O-]
2.20000004768372	QSARToolbox	1	0	Nc1ncc(I)c[nH+]1,[NH3+]c1ncc(I)cn1	Nc1ncc(I)cn1	mol7084	Nc1ncc(I)cn1
2.82999992370605	QSARToolbox	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nc([S-])cc[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	mol7085	Nc1nccc(S)n1
-0.239999994635582	QSARToolbox	1	0	Nc1cc(S)[nH+]cn1,[NH3+]c1cc(S)ncn1,Nc1cc(S)nc[nH+]1,[NH3+]c1cc([S-])nc[nH+]1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
9.25	QSARToolbox	0	-1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	Nc1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
4.21999979019165	QSARToolbox	1	0	COc1nc[nH+]cc1N,COc1ncncc1[NH3+],COc1[nH+]cncc1N	COc1ncncc1N	mol7090	COc1ncncc1N
3.3199999332428	QSARToolbox	1	0	COc1ccc(-c2cnc(N)[nH+]c2)cc1,COc1ccc(-c2cnc([NH3+])nc2)cc1	COc1ccc(-c2cnc(N)nc2)cc1	mol7092	COc1ccc(-c2cnc(N)nc2)cc1
6.53000020980835	QSARToolbox	1	0	Cc1nc(N)cc[nH+]1,Cc1nccc([NH3+])n1,Cc1nccc(N)[nH+]1	Cc1nccc(N)n1	mol7093	Cc1nccc(N)n1
2.67000007629395	QSARToolbox	1	0	Cc1ncc([N+](=O)[O-])c(N)[nH+]1,Cc1nc(N)c([N+](=O)[O-])c[nH+]1,Cc1ncc([N+](=O)[O-])c([NH3+])n1	Cc1ncc([N+](=O)[O-])c(N)n1	mol7103	Cc1ncc([N+](=O)[O-])c(N)n1
4.73000001907349	QSARToolbox	1	0	CSc1ccnc(N)[nH+]1,CSc1cc[nH+]c(N)n1,CSc1ccnc([NH3+])n1	CSc1ccnc(N)n1	mol7105	CSc1ccnc(N)n1
3.94000005722046	QSARToolbox	1	0	CSc1cc([NH3+])ncn1,CSc1cc(N)nc[nH+]1,CSc1cc(N)[nH+]cn1	CSc1cc(N)ncn1	mol7107	CSc1cc(N)ncn1
1.98000001907349	QSARToolbox	1	0	Nc1nc[nH+]cc1[N+](=O)[O-],Nc1[nH+]cncc1[N+](=O)[O-],[NH3+]c1ncncc1[N+](=O)[O-]	Nc1ncncc1[N+](=O)[O-]	mol7108	Nc1ncncc1[N+](=O)[O-]
2.70000004768372	QSARToolbox	1	0	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	mol7109	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1
3.3199999332428	QSARToolbox	1	0	Nc1ncc(-c2ccccc2)c[nH+]1,[NH3+]c1ncc(-c2ccccc2)cn1	Nc1ncc(-c2ccccc2)cn1	mol7111	Nc1ncc(-c2ccccc2)cn1
3.33999991416931	QSARToolbox	1	0	Cc1ccc(-c2cnc(N)[nH+]c2)cc1,Cc1ccc(-c2cnc([NH3+])nc2)cc1	Cc1ccc(-c2cnc(N)nc2)cc1	mol7123	Cc1ccc(-c2cnc(N)nc2)cc1
0.509999990463257	QSARToolbox	1	0	O=[N+]([O-])c1cnc(Cc2ccccc2)[nH+]c1	O=[N+]([O-])c1cnc(Cc2ccccc2)nc1	mol7136	O=[N+]([O-])c1cnc(Cc2ccccc2)nc1
-0.419999986886978	QSARToolbox	1	0	CCOc1ncc(Br)c[nH+]1	CCOc1ncc(Br)cn1	mol7160	CCOc1ncc(Br)cn1
-0.430000007152557	QSARToolbox	1	0	Sc1ncc(Br)c[nH+]1	Sc1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
5.51999998092651	QSARToolbox	0	-1	Sc1ncc(Br)cn1	[S-]c1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
-0.46000000834465	QSARToolbox	1	0	Sc1nc[nH+]cc1Br,Sc1[nH+]cncc1Br	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	mol7168	Sc1ncncc1Br
5.65000009536743	QSARToolbox	0	-1	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	[S-]c1ncncc1Br	mol7168	Sc1ncncc1Br
-0.769999980926514	QSARToolbox	1	0	COc1ncc(Br)c[nH+]1	COc1ncc(Br)cn1	mol7169	COc1ncc(Br)cn1
1.35000002384186	QSARToolbox	1	0	COc1[nH+]cncc1Br,COc1nc[nH+]cc1Br	COc1ncncc1Br	mol7170	COc1ncncc1Br
-0.899999976158142	QSARToolbox	1	0	CSc1ncc(Br)c[nH+]1	CSc1ncc(Br)cn1	mol7172	CSc1ncc(Br)cn1
1.20000004768372	QSARToolbox	1	0	CSc1nc[nH+]cc1Br,CSc1[nH+]cncc1Br	CSc1ncncc1Br	mol7173	CSc1ncncc1Br
1.62999999523163	QSARToolbox	1	0	Oc1ncc(-c2ccc(Br)cc2)c[nH+]1	Oc1ncc(-c2ccc(Br)cc2)cn1	mol7176	Oc1ncc(-c2ccc(Br)cc2)cn1
8.5600004196167	QSARToolbox	0	-1	Oc1ncc(-c2ccc(Br)cc2)cn1	[O-]c1ncc(-c2ccc(Br)cc2)cn1	mol7176	Oc1ncc(-c2ccc(Br)cc2)cn1
0.610000014305115	QSARToolbox	1	0	COc1ncc(-c2ccc(Br)cc2)c[nH+]1	COc1ncc(-c2ccc(Br)cc2)cn1	mol7177	COc1ncc(-c2ccc(Br)cc2)cn1
1.35000002384186	QSARToolbox	1	0	CCCCOc1nccc[nH+]1	CCCCOc1ncccn1	mol7179	CCCCOc1ncccn1
1.62999999523163	QSARToolbox	1	0	CC[C@@H](C)Oc1nccc[nH+]1	CC[C@@H](C)Oc1ncccn1	mol7180	CCC(C)Oc1ncccn1
-0.540000021457672	QSARToolbox	1	0	CCCCc1c(O)nc[nH+]c1O	CCCCc1c(O)ncnc1O,CCCCc1c([O-])nc[nH+]c1O	mol7202	CCCCc1c(O)ncnc1O
6.26000022888184	QSARToolbox	0	-1	CCCCc1c(O)ncnc1O,CCCCc1c([O-])nc[nH+]c1O	CCCCc1c([O-])ncnc1O	mol7202	CCCCc1c(O)ncnc1O
2.77999997138977	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
1.28999996185303	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
-1.16999995708466	QSARToolbox	2	1	CCCCc1[nH+]c(O)cc(S)[nH+]1	CCCCc1nc(S)cc(O)[nH+]1,CCCCc1nc(O)cc(S)[nH+]1	mol7204	CCCCc1nc(O)cc(S)n1
5.30000019073486	QSARToolbox	0	-1	CCCCc1nc(O)cc(S)n1,CCCCc1nc([S-])cc(O)[nH+]1,CCCCc1nc([O-])cc(S)[nH+]1	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	mol7204	CCCCc1nc(O)cc(S)n1
12.1999998092651	QSARToolbox	-1	-2	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	CCCCc1nc([O-])cc([S-])n1	mol7204	CCCCc1nc(O)cc(S)n1
-1.79999995231628	QSARToolbox	1	0	CCCCc1c(S)nc[nH+]c1O,CCCCc1c(O)nc[nH+]c1S	CCCCc1c([S-])nc[nH+]c1O,CCCCc1c([O-])nc[nH+]c1S,CCCCc1c(O)ncnc1S	mol7205	CCCCc1c(O)ncnc1S
5.1399998664856	QSARToolbox	0	-1	CCCCc1c([S-])nc[nH+]c1O,CCCCc1c([O-])nc[nH+]c1S,CCCCc1c(O)ncnc1S	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	mol7205	CCCCc1c(O)ncnc1S
11.960000038147	QSARToolbox	-1	-2	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	CCCCc1c([O-])ncnc1[S-]	mol7205	CCCCc1c(O)ncnc1S
0.479999989271164	QSARToolbox	1	0	CCCCc1nc(SC)cc(O)[nH+]1,CCCCc1nc(O)cc(SC)[nH+]1	CCCCc1nc([O-])cc(SC)[nH+]1,CCCCc1nc(O)cc(SC)n1	mol7206	CCCCc1nc(O)cc(SC)n1
9.4399995803833	QSARToolbox	0	-1	CCCCc1nc([O-])cc(SC)[nH+]1,CCCCc1nc(O)cc(SC)n1	CCCCc1nc([O-])cc(SC)n1	mol7206	CCCCc1nc(O)cc(SC)n1
0.400000005960465	QSARToolbox	1	0	CCCCc1c(O)nc[nH+]c1SC,CCCCc1c(SC)nc[nH+]c1O	CCCCc1c(O)ncnc1SC,CCCCc1c([O-])nc[nH+]c1SC	mol7207	CCCCc1c(O)ncnc1SC
9.28999996185303	QSARToolbox	0	-1	CCCCc1c(O)ncnc1SC,CCCCc1c([O-])nc[nH+]c1SC	CCCCc1c([O-])ncnc1SC	mol7207	CCCCc1c(O)ncnc1SC
-0.680000007152557	QSARToolbox	1	0	Cc1cc(C)[nH+]c(Cl)n1	Cc1cc(C)nc(Cl)n1	mol7225	Cc1cc(C)nc(Cl)n1
-0.340000003576279	QSARToolbox	1	0	CCCc1c(C)nc(Cl)[nH+]c1C	CCCc1c(C)nc(Cl)nc1C	mol7229	CCCc1c(C)nc(Cl)nc1C
-0.910000026226044	QSARToolbox	1	0	CC(C)c1c(O)nc[nH+]c1Cl,CC(C)c1c(Cl)nc[nH+]c1O	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
8.13000011444092	QSARToolbox	0	-1	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	CC(C)c1c([O-])ncnc1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
-1.11000001430511	QSARToolbox	1	0	Cc1c(Cl)nc[nH+]c1O,Cc1c(O)nc[nH+]c1Cl	Cc1c(O)ncnc1Cl,Cc1c([O-])nc[nH+]c1Cl	mol7231	Cc1c(O)ncnc1Cl
7.78999996185303	QSARToolbox	0	-1	Cc1c(O)ncnc1Cl,Cc1c([O-])nc[nH+]c1Cl	Cc1c([O-])ncnc1Cl	mol7231	Cc1c(O)ncnc1Cl
1.62000000476837	QSARToolbox	1	0	Oc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Oc1ncc(-c2ccc(Cl)cc2)cn1	mol7236	Oc1ncc(-c2ccc(Cl)cc2)cn1
8.56999969482422	QSARToolbox	0	-1	Oc1ncc(-c2ccc(Cl)cc2)cn1	[O-]c1ncc(-c2ccc(Cl)cc2)cn1	mol7236	Oc1ncc(-c2ccc(Cl)cc2)cn1
0.620000004768372	QSARToolbox	1	0	COc1ncc(-c2ccc(Cl)cc2)c[nH+]1	COc1ncc(-c2ccc(Cl)cc2)cn1	mol7237	COc1ncc(-c2ccc(Cl)cc2)cn1
5.57999992370606	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.59999990463257	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
2.94000005722046	QSARToolbox	1	0	Nc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Nc1nc([NH3+])ncc1C(=O)O,Nc1nc([NH3+])[nH+]cc1C(=O)[O-],Nc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Nc1ncc(C(=O)[O-])c([NH3+])[nH+]1,[NH3+]c1ncc(C(=O)[O-])c([NH3+])n1,Nc1nc(N)c(C(=O)O)c[nH+]1,Nc1[nH+]c([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)[nH+]1,Nc1ncc(C(=O)O)c([NH3+])n1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.78999996185303	QSARToolbox	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
1.49000000953674	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.35000002384186	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.19000005722046	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.78999996185303	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
5.51999998092651	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Cl,Nc1ncc(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c[nH+]1,Nc1ncc(Cl)c(N)[nH+]1	Nc1ncc(Cl)c(N)n1	mol7257	Nc1ncc(Cl)c(N)n1
6.15999984741211	QSARToolbox	1	0	Nc1ncc(Oc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1Oc1ccc(Cl)cc1,Nc1nc(N)c(Oc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Oc2ccc(Cl)cc2)c([NH3+])n1	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1	mol7263	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1ncc(-c2cccc(Cl)c2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1cccc(Cl)c1,Nc1ncc(-c2cccc(Cl)c2)c([NH3+])n1,Nc1nc(N)c(-c2cccc(Cl)c2)c[nH+]1	Nc1ncc(-c2cccc(Cl)c2)c(N)n1	mol7264	Nc1ncc(-c2cccc(Cl)c2)c(N)n1
6.78999996185303	QSARToolbox	1	0	Nc1nc([NH3+])ncc1-c1ccc(Cl)cc1,Nc1ncc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1	mol7265	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
7.3899998664856	QSARToolbox	1	0	CCCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CCCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1	CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol37228	CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.26000022888184	QSARToolbox	1	0	Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7269	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.34999990463257	QSARToolbox	1	0	CCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7270	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
5.69999980926514	QSARToolbox	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.19999980926514	QSARToolbox	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1
6.26999998092651	QSARToolbox	1	0	CCc1nc([NH3+])nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1Sc1ccc(Cl)cc1,CCc1[nH+]c(N)nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1Sc1ccc(Cl)cc1	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1	mol7273	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1
3.75	QSARToolbox	1	0	N#Cc1cnc(N)[nH+]c1N,N#Cc1cnc([NH3+])nc1N,N#Cc1cnc(N)nc1[NH3+],N#Cc1c[nH+]c(N)nc1N	N#Cc1cnc(N)nc1N	mol7275	N#Cc1cnc(N)nc1N
8.69999980926514	QSARToolbox	1	0	Cc1nc(N)nc([NH3+])c1C,Cc1[nH+]c(N)nc(N)c1C,Cc1nc([NH3+])nc(N)c1C,Cc1nc(N)[nH+]c(N)c1C	Cc1nc(N)nc(N)c1C	mol7285	Cc1nc(N)nc(N)c1C
5.69999980926514	QSARToolbox	1	0	CCOC(=O)c1cnc([NH3+])nc1N,CCOC(=O)c1c[nH+]c(N)nc1N,CCOC(=O)c1cnc(N)nc1[NH3+],CCOC(=O)c1cnc(N)[nH+]c1N	CCOC(=O)c1cnc(N)nc1N	mol7289	CCOC(=O)c1cnc(N)nc1N
4.82000017166138	QSARToolbox	1	0	CCOC(=O)c1nc[nH+]c(N)c1N,CCOC(=O)c1ncnc(N)c1[NH3+],CCOC(=O)c1[nH+]cnc(N)c1N,CCOC(=O)c1ncnc([NH3+])c1N	CCOC(=O)c1ncnc(N)c1N	mol7290	CCOC(=O)c1ncnc(N)c1N
8.60000038146973	QSARToolbox	1	0	CCCCc1c(C)nc(N)[nH+]c1N,CCCCc1c(C)nc([NH3+])nc1N,CCCCc1c(C)nc(N)nc1[NH3+],CCCCc1c(N)nc(N)[nH+]c1C	CCCCc1c(C)nc(N)nc1N	mol33676	CCCCc1c(C)nc(N)nc1N
7.23000001907349	QSARToolbox	1	0	COc1c[nH+]c(N)nc1N,COc1cnc([NH3+])nc1N,COc1cnc(N)nc1[NH3+],COc1cnc(N)[nH+]c1N	COc1cnc(N)nc1N	mol7300	COc1cnc(N)nc1N
5.32000017166138	QSARToolbox	1	0	COC(=O)c1cc([NH3+])nc(N)n1,COC(=O)c1cc(N)[nH+]c(N)n1,COC(=O)c1cc(N)nc([NH3+])n1,COC(=O)c1cc(N)nc(N)[nH+]1	COC(=O)c1cc(N)nc(N)n1	mol7302	COC(=O)c1cc(N)nc(N)n1
5.94000005722046	QSARToolbox	1	0	COc1ccc(Sc2cnc([NH3+])nc2N)cc1,COc1ccc(Sc2c[nH+]c(N)nc2N)cc1,COc1ccc(Sc2cnc(N)[nH+]c2N)cc1,COc1ccc(Sc2cnc(N)nc2[NH3+])cc1	COc1ccc(Sc2cnc(N)nc2N)cc1	mol7303	COc1ccc(Sc2cnc(N)nc2N)cc1
7.69000005722046	QSARToolbox	1	0	Cc1cnc([NH3+])nc1N,Cc1cnc(N)[nH+]c1N,Cc1cnc(N)nc1[NH3+],Cc1c[nH+]c(N)nc1N	Cc1cnc(N)nc1N	mol7304	Cc1cnc(N)nc1N
6.46999979019165	QSARToolbox	1	0	Cc1[nH+]c(N)nc(N)c1Oc1ccccc1,Cc1nc(N)nc([NH3+])c1Oc1ccccc1,Cc1nc([NH3+])nc(N)c1Oc1ccccc1,Cc1nc(N)[nH+]c(N)c1Oc1ccccc1	Cc1nc(N)nc(N)c1Oc1ccccc1	mol7307	Cc1nc(N)nc(N)c1Oc1ccccc1
7.40000009536743	QSARToolbox	1	0	Cc1nc([NH3+])nc(N)c1-c1ccccc1,Cc1nc(N)nc([NH3+])c1-c1ccccc1,Cc1nc(N)[nH+]c(N)c1-c1ccccc1,Cc1[nH+]c(N)nc(N)c1-c1ccccc1	Cc1nc(N)nc(N)c1-c1ccccc1	mol7308	Cc1nc(N)nc(N)c1-c1ccccc1
6.26000022888184	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Oc1ccccc1,Nc1ncc(Oc2ccccc2)c(N)[nH+]1,Nc1ncc(Oc2ccccc2)c([NH3+])n1,Nc1nc(N)c(Oc2ccccc2)c[nH+]1	Nc1ncc(Oc2ccccc2)c(N)n1	mol7312	Nc1ncc(Oc2ccccc2)c(N)n1
4.80000019073486	QSARToolbox	1	0	Nc1cc(Oc2ccccc2)nc(N)[nH+]1,Nc1cc(Oc2ccccc2)nc([NH3+])n1,Nc1nc([NH3+])cc(Oc2ccccc2)n1,Nc1cc(Oc2ccccc2)[nH+]c(N)n1	Nc1cc(Oc2ccccc2)nc(N)n1	mol7313	Nc1cc(Oc2ccccc2)nc(N)n1
6.90000009536743	QSARToolbox	1	0	Nc1ncc(-c2ccccc2)c([NH3+])n1,Nc1nc(N)c(-c2ccccc2)c[nH+]1,Nc1ncc(-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1ccccc1	Nc1ncc(-c2ccccc2)c(N)n1	mol7314	Nc1ncc(-c2ccccc2)c(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1cc(-c2ccccc2)[nH+]c(N)n1,Nc1cc(-c2ccccc2)nc([NH3+])n1,Nc1cc(-c2ccccc2)nc(N)[nH+]1,Nc1nc([NH3+])cc(-c2ccccc2)n1	Nc1cc(-c2ccccc2)nc(N)n1	mol7315	Nc1cc(-c2ccccc2)nc(N)n1
3.25	QSARToolbox	1	0	Nc1nc([NH3+])nc(C(F)(F)F)c1-c1ccccc1,Nc1nc([NH3+])c(-c2ccccc2)c(C(F)(F)F)n1,Nc1nc(C(F)(F)F)c(-c2ccccc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)[nH+]1	Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1	mol7318	Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1
6.69999980926514	QSARToolbox	1	0	COc1cc(-c2cnc(N)nc2[NH3+])cc(OC)c1OC,COc1cc(-c2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(-c2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(-c2cnc([NH3+])nc2N)cc(OC)c1OC	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC	mol7323	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC
4.40000009536743	QSARToolbox	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
-0.589999973773956	QSARToolbox	1	0	CC(C)c1c(O)nc[nH+]c1O	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
6.42000007629395	QSARToolbox	0	-1	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	CC(C)c1c([O-])ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
-6.71000003814697	QSARToolbox	2	1	Oc1cc(O)[nH+]c(S)[nH+]1	Oc1cc(O)[nH+]c(S)n1	mol7379	Oc1cc(O)nc(S)n1
-4.3899998664856	QSARToolbox	2	1	Oc1cc(O)[nH+]c(S)[nH+]1	Oc1cc(O)[nH+]c(S)n1	mol7379	Oc1cc(O)nc(S)n1
3.70000004768372	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c(S)n1,Oc1cc(O)nc(S)n1	[O-]c1cc(O)nc(S)n1,Oc1cc(O)nc([S-])n1	mol7379	Oc1cc(O)nc(S)n1
0.209999993443489	QSARToolbox	1	0	Cc1nc(O)cc(O)[nH+]1	Cc1nc(O)cc(O)n1,Cc1nc([O-])cc(O)[nH+]1	mol7380	Cc1nc(O)cc(O)n1
6.34999990463257	QSARToolbox	0	-1	Cc1nc(O)cc(O)n1,Cc1nc([O-])cc(O)[nH+]1	Cc1nc([O-])cc(O)n1	mol7380	Cc1nc(O)cc(O)n1
-0.509999990463257	QSARToolbox	1	0	Cc1c(O)nc[nH+]c1O	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	mol7381	Cc1c(O)ncnc1O
6.30000019073486	QSARToolbox	0	-1	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	Cc1c([O-])ncnc1O	mol7381	Cc1c(O)ncnc1O
0.230000004172325	QSARToolbox	1	0	CCCc1nc(O)cc(O)[nH+]1	CCCc1nc([O-])cc(O)[nH+]1,CCCc1nc(O)cc(O)n1	mol7387	CCCc1nc(O)cc(O)n1
6.34999990463257	QSARToolbox	0	-1	CCCc1nc([O-])cc(O)[nH+]1,CCCc1nc(O)cc(O)n1	CCCc1nc([O-])cc(O)n1	mol7387	CCCc1nc(O)cc(O)n1
-7.19999980926514	QSARToolbox	2	1	Sc1cc(S)[nH+]c[nH+]1	Sc1cc(S)[nH+]cn1	mol7388	Sc1cc(S)ncn1
-2.29999995231628	QSARToolbox	2	1	Sc1cc(S)[nH+]c[nH+]1	Sc1cc(S)[nH+]cn1	mol7388	Sc1cc(S)ncn1
3.59999990463257	QSARToolbox	0	-1	[S-]c1cc(S)[nH+]cn1,Sc1cc(S)ncn1	[S-]c1cc(S)ncn1	mol7388	Sc1cc(S)ncn1
4.1100001335144	QSARToolbox	1	0	COc1c[nH+]c(C)nc1OC,COc1cnc(C)[nH+]c1OC	COc1cnc(C)nc1OC	mol7390	COc1cnc(C)nc1OC
4.0	QSARToolbox	1	0	CSc1cc(C)[nH+]c(C)n1,CSc1cc(C)nc(C)[nH+]1	CSc1cc(C)nc(C)n1	mol7423	CSc1cc(C)nc(C)n1
1.62000000476837	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[O-])[nH+]c(C)n1,Cc1cc(S(=O)(=O)O)nc(C)n1,Cc1cc(S(=O)(=O)[O-])nc(C)[nH+]1	Cc1cc(S(=O)(=O)[O-])nc(C)n1	mol7430	Cc1cc(S(=O)(=O)O)nc(C)n1
2.70000004768372	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c(C)nc1OCC,CCOC(=O)c1cnc(C)[nH+]c1OCC	CCOC(=O)c1cnc(C)nc1OCC	mol7435	CCOC(=O)c1cnc(C)nc1OCC
1.75	QSARToolbox	1	0	CCOc1ncc(CO)c[nH+]1,CCOc1ncc(C[OH2+])cn1	CCOc1ncc(CO)cn1	mol37229	CCOc1ncc(CO)cn1
0.699999988079071	QSARToolbox	1	0	CCSc1nccc[nH+]1	CCSc1ncccn1	mol7451	CCSc1ncccn1
2.59999990463257	QSARToolbox	1	0	CCSc1ccnc[nH+]1,CCSc1cc[nH+]cn1	CCSc1ccncn1	mol7452	CCSc1ccncn1
4.55000019073486	QSARToolbox	1	0	NNc1nccc[nH+]1,N[NH2+]c1ncccn1,[NH3+]Nc1ncccn1	NNc1ncccn1	mol7460	NNc1ncccn1
2.72000002861023	QSARToolbox	1	0	COc1ncnc([NH2+]N)c1[N+](=O)[O-],COc1nc[nH+]c(NN)c1[N+](=O)[O-],COc1ncnc(N[NH3+])c1[N+](=O)[O-],COc1[nH+]cnc(NN)c1[N+](=O)[O-]	COc1ncnc(NN)c1[N+](=O)[O-]	mol7461	COc1ncnc(NN)c1[N+](=O)[O-]
2.57999992370605	QSARToolbox	1	0	N[NH2+]c1ncncc1[N+](=O)[O-],NNc1[nH+]cncc1[N+](=O)[O-],[NH3+]Nc1ncncc1[N+](=O)[O-],NNc1nc[nH+]cc1[N+](=O)[O-]	NNc1ncncc1[N+](=O)[O-]	mol7462	NNc1ncncc1[N+](=O)[O-]
3.09999990463257	QSARToolbox	1	0	Cc1cc(O)nc(C)[nH+]1,Cc1cc(O)[nH+]c(C)n1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
9.81999969482422	QSARToolbox	0	-1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	Cc1cc([O-])nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
4.17000007629395	QSARToolbox	1	0	CCCc1c(C)nc(O)[nH+]c1C	CCCc1c(C)nc(O)nc1C	mol1616	CCCc1c(C)nc(O)nc1C
1.88999998569489	QSARToolbox	1	0	CCCc1c(C)nc(O)[nH+]c1C	CCCc1c(C)nc(O)nc1C	mol1616	CCCc1c(C)nc(O)nc1C
-0.660000026226044	QSARToolbox	1	0	CC(C)c1c(S)nc[nH+]c1O,CC(C)c1c(O)nc[nH+]c1S	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	mol7465	CC(C)c1c(O)ncnc1S
5.09999990463257	QSARToolbox	0	-1	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
12.3000001907349	QSARToolbox	-1	-2	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	CC(C)c1c([O-])ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
-1.70000004768372	QSARToolbox	1	0	Oc1cc(S)nc[nH+]1,Oc1cc(S)[nH+]cn1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	mol7467	Oc1cc(S)ncn1
4.32999992370606	QSARToolbox	0	-1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	[O-]c1cc(S)ncn1,Oc1cc([S-])ncn1	mol7467	Oc1cc(S)ncn1
1.51999998092651	QSARToolbox	1	0	Oc1cc(S)nc[nH+]1,Oc1cc(S)[nH+]cn1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	mol7467	Oc1cc(S)ncn1
-1.1599999666214	QSARToolbox	1	0	Cc1c(S)nc[nH+]c1O,Cc1c(O)nc[nH+]c1S	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	mol7468	Cc1c(O)ncnc1S
4.96999979019165	QSARToolbox	0	-1	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	mol7468	Cc1c(O)ncnc1S
11.7399997711182	QSARToolbox	-1	-2	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	Cc1c([O-])ncnc1[S-]	mol7468	Cc1c(O)ncnc1S
-6.53999996185303	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=O)[nH]c(=[SH+])[nH]1,CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
-4.21999979019165	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=O)[nH]c(=[SH+])[nH]1,CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
8.25	QSARToolbox	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
1.9099999666214	QSARToolbox	1	0	COc1ccc(-c2cnc(O)[nH+]c2)cc1	COc1ccc(-c2cnc(O)nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
8.85999965667725	QSARToolbox	0	-1	COc1ccc(-c2cnc(O)nc2)cc1	COc1ccc(-c2cnc([O-])nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
2.28999996185303	QSARToolbox	1	0	Cc1c[nH+]cnc1O,Cc1cnc[nH+]c1O	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	mol1620	Cc1cncnc1O
9.17000007629395	QSARToolbox	0	-1	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	Cc1cncnc1[O-]	mol1620	Cc1cncnc1O
-0.300000011920929	QSARToolbox	1	0	CSc1nc[nH+]c(O)c1C,CSc1[nH+]cnc(O)c1C	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	mol2194	CSc1ncnc(O)c1C
9.11999988555908	QSARToolbox	0	-1	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	CSc1ncnc([O-])c1C	mol2194	CSc1ncnc(O)c1C
-0.109999999403954	QSARToolbox	1	0	CSc1cc(O)[nH+]cn1,CSc1cc(O)nc[nH+]1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	mol1621	CSc1cc(O)ncn1
-7.30000019073486	QSARToolbox	2	1	CSc1cc(O)[nH+]c[nH+]1	CSc1cc(O)[nH+]cn1,CSc1cc(O)nc[nH+]1	mol1621	CSc1cc(O)ncn1
8.52000045776367	QSARToolbox	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
8.47000026702881	QSARToolbox	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
1.41999995708466	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-c2cnc(O)[nH+]c2)cc1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
8.17000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	O=[N+]([O-])c1ccc(-c2cnc([O-])nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
1.96000003814697	QSARToolbox	1	0	Cc1ccc(-c2cnc(O)[nH+]c2)cc1	Cc1ccc(-c2cnc(O)nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
8.73999977111816	QSARToolbox	0	-1	Cc1ccc(-c2cnc(O)nc2)cc1	Cc1ccc(-c2cnc([O-])nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
4.21000003814697	QSARToolbox	1	0	Cc1nc(O)[nH+]c(C)c1C	Cc1nc(O)nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
1.85000002384186	QSARToolbox	1	0	Cc1nc(O)[nH+]c(C)c1C	Cc1nc(O)nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
1.37000000476837	QSARToolbox	1	0	CC(C)(C)Oc1nccc[nH+]1	CC(C)(C)Oc1ncccn1	mol33693	CC(C)(C)Oc1ncccn1
1.58000004291534	QSARToolbox	1	0	CC(C)Oc1nccc[nH+]1	CC(C)Oc1ncccn1	mol7477	CC(C)Oc1ncccn1
4.46000003814697	QSARToolbox	1	0	Cc1nc(OC(C)C)cc[nH+]1,Cc1nccc(OC(C)C)[nH+]1	Cc1nccc(OC(C)C)n1	mol7478	Cc1nccc(OC(C)C)n1
0.810000002384186	QSARToolbox	1	0	CC(C)Sc1nccc[nH+]1	CC(C)Sc1ncccn1	mol7481	CC(C)Sc1ncccn1
1.79999995231628	QSARToolbox	1	0	Cc1cc(S)nc(C)[nH+]1,Cc1cc(S)[nH+]c(C)n1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	mol7482	Cc1cc(S)nc(C)n1
8.18000030517578	QSARToolbox	0	-1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	Cc1cc([S-])nc(C)n1	mol7482	Cc1cc(S)nc(C)n1
-1.98000001907349	QSARToolbox	1	0	COc1cc(S)nc[nH+]1,COc1cc(S)[nH+]cn1	COc1cc([S-])nc[nH+]1,COc1cc(S)ncn1	mol7483	COc1cc(S)ncn1
7.51000022888184	QSARToolbox	0	-1	COc1cc([S-])nc[nH+]1,COc1cc(S)ncn1	COc1cc([S-])ncn1	mol7483	COc1cc(S)ncn1
-1.5900000333786	QSARToolbox	1	0	COc1nc[nH+]c(S)c1C,COc1[nH+]cnc(S)c1C	COc1[nH+]cnc([S-])c1C,COc1ncnc(S)c1C	mol7484	COc1ncnc(S)c1C
7.90000009536743	QSARToolbox	0	-1	COc1[nH+]cnc([S-])c1C,COc1ncnc(S)c1C	COc1ncnc([S-])c1C	mol7484	COc1ncnc(S)c1C
2.70000004768372	QSARToolbox	1	0	COc1nc(C)cc(C)[nH+]1	COc1nc(C)cc(C)n1	mol7486	COc1nc(C)cc(C)n1
4.71000003814697	QSARToolbox	1	0	COc1cc(C)[nH+]c(C)n1,COc1cc(C)nc(C)[nH+]1	COc1cc(C)nc(C)n1	mol7487	COc1cc(C)nc(C)n1
0.779999971389771	QSARToolbox	1	0	COc1ccc(-c2cnc(OC)[nH+]c2)cc1	COc1ccc(-c2cnc(OC)nc2)cc1	mol7488	COc1ccc(-c2cnc(OC)nc2)cc1
1.66999995708466	QSARToolbox	1	0	COc1ncc(C)c[nH+]1	COc1ncc(C)cn1	mol7489	COc1ncc(C)cn1
3.5699999332428	QSARToolbox	1	0	COc1[nH+]cncc1C,COc1nc[nH+]cc1C	COc1ncncc1C	mol7491	COc1ncncc1C
2.40000009536743	QSARToolbox	1	0	COc1nc[nH+]cc1-c1ccc([N+](=O)[O-])cc1,COc1[nH+]cncc1-c1ccc([N+](=O)[O-])cc1	COc1ncncc1-c1ccc([N+](=O)[O-])cc1	mol33701	COc1ncncc1-c1ccc([N+](=O)[O-])cc1
0.790000021457672	QSARToolbox	1	0	COc1ncc(-c2ccccc2)c[nH+]1	COc1ncc(-c2ccccc2)cn1	mol7494	COc1ncc(-c2ccccc2)cn1
2.94000005722046	QSARToolbox	1	0	COc1nc[nH+]cc1-c1ccccc1,COc1[nH+]cncc1-c1ccccc1	COc1ncncc1-c1ccccc1	mol7495	COc1ncncc1-c1ccccc1
0.519999980926514	QSARToolbox	1	0	COc1ccc(-c2cnc(SC)[nH+]c2)cc1	COc1ccc(-c2cnc(SC)nc2)cc1	mol7497	COc1ccc(-c2cnc(SC)nc2)cc1
0.769999980926514	QSARToolbox	1	0	COc1ncc(-c2ccc(C)cc2)c[nH+]1	COc1ncc(-c2ccc(C)cc2)cn1	mol7498	COc1ncc(-c2ccc(C)cc2)cn1
1.49000000953674	QSARToolbox	1	0	Cc1ncc([N+](=O)[O-])c[nH+]1	Cc1ncc([N+](=O)[O-])cn1	mol7505	Cc1ncc([N+](=O)[O-])cn1
3.17000007629395	QSARToolbox	1	0	Cc1nc(Oc2ccccc2)cc[nH+]1,Cc1nccc(Oc2ccccc2)[nH+]1	Cc1nccc(Oc2ccccc2)n1	mol7506	Cc1nccc(Oc2ccccc2)n1
0.419999986886978	QSARToolbox	1	0	C[S@+]([O-])c1cnc[nH+]c1	C[S@+]([O-])c1cncnc1	mol7507	C[S+]([O-])c1cncnc1
0.97000002861023	QSARToolbox	1	0	CS(=O)(=O)c1cnc[nH+]c1	CS(=O)(=O)c1cncnc1	mol7508	CS(=O)(=O)c1cncnc1
-2.65000009536743	QSARToolbox	1	0	CSc1ncc([N+](=O)[O-])c[nH+]1	CSc1ncc([N+](=O)[O-])cn1	mol7509	CSc1ncc([N+](=O)[O-])cn1
1.3400000333786	QSARToolbox	1	0	CCCOc1nccc[nH+]1	CCCOc1ncccn1	mol7513	CCCOc1ncccn1
6.55000019073486	QSARToolbox	1	0	Nc1nc([NH3+])nc(N)c1Cc1ccccc1,Nc1nc(N)c(Cc2ccccc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Cc2ccccc2)c(N)n1	mol7524	Nc1nc(N)c(Cc2ccccc2)c(N)n1
5.17000007629395	QSARToolbox	1	0	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	Nc1nc(N)c(Br)c(N)n1	mol7525	Nc1nc(N)c(Br)c(N)n1
-0.300000011920929	QSARToolbox	2	1	Nc1nc([NH3+])c(Br)c([NH3+])n1,Nc1[nH+]c(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])c(Br)c(N)[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Br,Nc1nc(N)c(Br)c([NH3+])[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Br	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	mol7525	Nc1nc(N)c(Br)c(N)n1
5.15000009536743	QSARToolbox	1	0	Nc1nc([NH3+])nc(N)c1Cl,Nc1nc(N)c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c(N)[nH+]1	Nc1nc(N)c(Cl)c(N)n1	mol7526	Nc1nc(N)c(Cl)c(N)n1
-0.349999994039536	QSARToolbox	2	1	Nc1nc([NH3+])[nH+]c(N)c1Cl,Nc1nc([NH3+])nc([NH3+])c1Cl,Nc1nc([NH3+])c(Cl)c(N)[nH+]1,Nc1nc([NH3+])c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c([NH3+])[nH+]1,Nc1[nH+]c(N)c(Cl)c(N)[nH+]1	Nc1nc([NH3+])nc(N)c1Cl,Nc1nc(N)c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c(N)[nH+]1	mol7526	Nc1nc(N)c(Cl)c(N)n1
5.57000017166138	QSARToolbox	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
3.22000002861023	QSARToolbox	1	0	Nc1nc(N)c([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])nc(N)c1[N+](=O)[O-]	Nc1nc(N)c([N+](=O)[O-])c(N)n1	mol7532	Nc1nc(N)c([N+](=O)[O-])c(N)n1
5.65999984741211	QSARToolbox	1	0	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.800000011920929	QSARToolbox	2	1	Nc1nc([NH3+])c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.490000009536743	QSARToolbox	2	1	Nc1nc([NH3+])c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
2.32999992370605	QSARToolbox	0	-1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])[nH+]1,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,Cc1nc(S(=O)(=O)[O-])c(C)c(C)[nH+]1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])n1	mol7536	Cc1nc(C)c(C)c(S(=O)(=O)O)n1
6.46999979019165	QSARToolbox	1	0	Nc1n[nH+]c(Cc2ccc(Cl)cc2)c(N)n1,Nc1nc([NH3+])nnc1Cc1ccc(Cl)cc1,Nc1nnc(Cc2ccc(Cl)cc2)c([NH3+])n1,Nc1nnc(Cc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc(Cl)cc2)n[nH+]1	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1	mol7603	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1nnc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nnc1-c1ccc(Cl)cc1,Nc1nc(N)c(-c2ccc(Cl)cc2)n[nH+]1,Nc1nnc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1n[nH+]c(-c2ccc(Cl)cc2)c(N)n1	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1	mol7604	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1
3.97000002861023	QSARToolbox	1	0	Nc1nc(N)[nH+]c(Cc2ccc(Cl)cc2)n1,Nc1nc(Cc2ccc(Cl)cc2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Cc2ccc(Cl)cc2)n1	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1	mol7619	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1
0.899999976158142	QSARToolbox	1	0	C[S@+]([O-])c1[nH+]ccc2ccccc12	C[S@+]([O-])c1nccc2ccccc12	mol7714	C[S+]([O-])c1nccc2ccccc12
-0.829999983310699	QSARToolbox	1	0	CS(=O)(=O)c1[nH+]ccc2ccccc12	CS(=O)(=O)c1nccc2ccccc12	mol7715	CS(=O)(=O)c1nccc2ccccc12
3.3199999332428	QSARToolbox	0	-1	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c21,Cn1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c21	mol37230	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21
7.96000003814697	QSARToolbox	-1	-2	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c21,Cn1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c21	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c21	mol37230	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21
4.88000011444092	QSARToolbox	1	0	CSc1cccc2c(C)cc(C)[nH+]c12	CSc1cccc2c(C)cc(C)nc12	mol7738	CSc1cccc2c(C)cc(C)nc12
4.53999996185303	QSARToolbox	1	0	CSc1cc(C)cc2c(C)cc[nH+]c12	CSc1cc(C)cc2c(C)ccnc12	mol7739	CSc1cc(C)cc2c(C)ccnc12
8.85000038146973	QSARToolbox	1	0	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	NNc1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
0.800000011920929	QSARToolbox	2	1	[NH3+][NH2+]c1ccnc2ccccc12,[NH3+]Nc1cc[nH+]c2ccccc12,N[NH2+]c1cc[nH+]c2ccccc12	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
5.3600001335144	QSARToolbox	1	0	NNc1cccc2[nH+]cccc12,N[NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2ncccc12	NNc1cccc2ncccc12	mol7744	NNc1cccc2ncccc12
3.5	QSARToolbox	2	1	N[NH2+]c1cccc2[nH+]cccc12,[NH3+][NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2[nH+]cccc12	NNc1cccc2[nH+]cccc12,N[NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2ncccc12	mol7744	NNc1cccc2ncccc12
5.5	QSARToolbox	1	0	[NH3+]Nc1ccc2ncccc2c1,N[NH2+]c1ccc2ncccc2c1,NNc1ccc2[nH+]cccc2c1	NNc1ccc2ncccc2c1	mol7745	NNc1ccc2ncccc2c1
3.52999997138977	QSARToolbox	2	1	[NH3+][NH2+]c1ccc2ncccc2c1,[NH3+]Nc1ccc2[nH+]cccc2c1,N[NH2+]c1ccc2[nH+]cccc2c1	[NH3+]Nc1ccc2ncccc2c1,N[NH2+]c1ccc2ncccc2c1,NNc1ccc2[nH+]cccc2c1	mol7745	NNc1ccc2ncccc2c1
6.71000003814697	QSARToolbox	1	0	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	NNc1ccc2cccnc2c1	mol7746	NNc1ccc2cccnc2c1
2.79999995231628	QSARToolbox	2	1	[NH3+][NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2ccc[nH+]c2c1,N[NH2+]c1ccc2ccc[nH+]c2c1	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	mol7746	NNc1ccc2cccnc2c1
5.26999998092651	QSARToolbox	1	0	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	NNc1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
1.29999995231628	QSARToolbox	2	1	[NH3+][NH2+]c1cccc2cccnc12,[NH3+]Nc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2ccc[nH+]c12	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
3.14000010490417	QSARToolbox	1	0	Cc1ccc2c(N=O)ccc(O)c2[nH+]1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
7.48000001907349	QSARToolbox	0	-1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	Cc1ccc2c(N=O)ccc([O-])c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
2.24000000953674	QSARToolbox	1	0	Cc1cc(C)c2cccc(S)c2[nH+]1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
1.5	QSARToolbox	1	0	Cc1cc(C)c2cccc(S)c2[nH+]1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
2.29999995231628	QSARToolbox	1	0	Cc1cc(S)c2[nH+]ccc(C)c2c1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
9.30000019073486	QSARToolbox	0	-1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	Cc1cc([S-])c2nccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
2.27999997138977	QSARToolbox	1	0	Cc1ccc2cccc(S)c2[nH+]1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	mol7756	Cc1ccc2cccc(S)c2n1
9.60000038146973	QSARToolbox	0	-1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	Cc1ccc2cccc([S-])c2n1	mol7756	Cc1ccc2cccc(S)c2n1
2.70000004768372	QSARToolbox	1	0	Cc1cc[nH+]c2c(S)cccc12	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
9.14999961853027	QSARToolbox	0	-1	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	Cc1ccnc2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
2.10999989509583	QSARToolbox	1	0	Cc1cc(S)c2[nH+]cccc2c1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
8.48999977111816	QSARToolbox	0	-1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	Cc1cc([S-])c2ncccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
2.25	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1S	Cc1ccc2cccnc2c1S,Cc1ccc2ccc[nH+]c2c1[S-]	mol7759	Cc1ccc2cccnc2c1S
9.27000045776367	QSARToolbox	0	-1	Cc1ccc2cccnc2c1S,Cc1ccc2ccc[nH+]c2c1[S-]	Cc1ccc2cccnc2c1[S-]	mol7759	Cc1ccc2cccnc2c1S
1.27999997138977	QSARToolbox	1	0	Sc1cccc2ccc(-c3ccccc3)[nH+]c12	[S-]c1cccc2ccc(-c3ccccc3)[nH+]c12,Sc1cccc2ccc(-c3ccccc3)nc12	mol7760	Sc1cccc2ccc(-c3ccccc3)nc12
7.86999988555908	QSARToolbox	0	-1	[S-]c1cccc2ccc(-c3ccccc3)[nH+]c12,Sc1cccc2ccc(-c3ccccc3)nc12	[S-]c1cccc2ccc(-c3ccccc3)nc12	mol7760	Sc1cccc2ccc(-c3ccccc3)nc12
0.699999988079071	QSARToolbox	1	0	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2[nH+]1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
6.23999977111816	QSARToolbox	-1	-2	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2n1	Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2n1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
4.80000019073486	QSARToolbox	1	0	CSc1cccc2ccc(C)[nH+]c12	CSc1cccc2ccc(C)nc12	mol7763	CSc1cccc2ccc(C)nc12
4.82999992370606	QSARToolbox	1	0	COc1cccc2[nH+]c(N)ncc12,COc1cccc2nc([NH3+])ncc12,COc1cccc2nc(N)[nH+]cc12	COc1cccc2nc(N)ncc12	mol7837	COc1cccc2nc(N)ncc12
4.71999979019165	QSARToolbox	1	0	COc1ccc2nc(N)[nH+]cc2c1,COc1ccc2nc([NH3+])ncc2c1,COc1ccc2[nH+]c(N)ncc2c1	COc1ccc2nc(N)ncc2c1	mol7838	COc1ccc2nc(N)ncc2c1
5.09999990463257	QSARToolbox	1	0	COc1ccc2cnc(N)[nH+]c2c1,COc1ccc2cnc([NH3+])nc2c1,COc1ccc2c[nH+]c(N)nc2c1	COc1ccc2cnc(N)nc2c1	mol7839	COc1ccc2cnc(N)nc2c1
4.57999992370606	QSARToolbox	1	0	COc1cccc2cnc(N)[nH+]c12,COc1cccc2cnc([NH3+])nc12,COc1cccc2c[nH+]c(N)nc12	COc1cccc2cnc(N)nc12	mol7840	COc1cccc2cnc(N)nc12
5.30999994277954	QSARToolbox	1	0	Cc1nc(N)[nH+]c2ccccc12,Cc1nc([NH3+])nc2ccccc12,Cc1[nH+]c(N)nc2ccccc12	Cc1nc(N)nc2ccccc12	mol7841	Cc1nc(N)nc2ccccc12
4.11999988555908	QSARToolbox	1	0	CC(C)(C)c1ncc2ccccc2[nH+]1,CC(C)(C)c1nc2ccccc2c[nH+]1	CC(C)(C)c1ncc2ccccc2n1	mol7842	CC(C)(C)c1ncc2ccccc2n1
9.34000015258789	QSARToolbox	1	0	CC(C)(C)c1nc[nH+]c2ccccc12,CC(C)(C)c1[nH+]cnc2ccccc12	CC(C)(C)c1ncnc2ccccc12	mol7843	CC(C)(C)c1ncnc2ccccc12
3.8199999332428	QSARToolbox	1	0	Cc1[nH+]c(C(C)(C)C)nc2ccccc12,Cc1nc(C(C)(C)C)[nH+]c2ccccc12	Cc1nc(C(C)(C)C)nc2ccccc12	mol7845	Cc1nc(C(C)(C)C)nc2ccccc12
0.529999971389771	QSARToolbox	1	0	NC(=O)c1ncc2ccccc2[nH+]1,NC(=O)c1nc2ccccc2c[nH+]1	NC(=O)c1ncc2ccccc2n1	mol7846	NC(=O)c1ncc2ccccc2n1
0.5	QSARToolbox	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
3.34999990463257	QSARToolbox	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
1.78999996185303	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
4.15999984741211	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
1.29999995231628	QSARToolbox	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
4.13000011444092	QSARToolbox	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
1.57000005245209	QSARToolbox	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
4.3600001335144	QSARToolbox	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
3.40000009536743	QSARToolbox	0	-1	O=C([O-])c1[nH+]cnc2ccccc12,O=C([O-])c1nc[nH+]c2ccccc12,O=C(O)c1ncnc2ccccc12	O=C([O-])c1ncnc2ccccc12	mol7855	O=C(O)c1ncnc2ccccc12
1.80999994277954	QSARToolbox	1	0	ClCc1ncc2ccccc2[nH+]1,ClCc1nc2ccccc2c[nH+]1	ClCc1ncc2ccccc2n1	mol7861	ClCc1ncc2ccccc2n1
-0.75	QSARToolbox	1	0	Cc1nc(Cl)[nH+]c2ccccc12,Cc1[nH+]c(Cl)nc2ccccc12	Cc1nc(Cl)nc2ccccc12	mol7862	Cc1nc(Cl)nc2ccccc12
-2.55999994277954	QSARToolbox	1	0	N#Cc1ncc2ccccc2[nH+]1,N#Cc1nc2ccccc2c[nH+]1	N#Cc1ncc2ccccc2n1	mol7863	N#Cc1ncc2ccccc2n1
6.69999980926514	QSARToolbox	1	0	Nc1nc([NH3+])nc2c(Cl)ccc(Cl)c12,Nc1nc([NH3+])c2c(Cl)ccc(Cl)c2n1,Nc1nc2c(Cl)ccc(Cl)c2c(N)[nH+]1,Nc1nc(N)c2c(Cl)ccc(Cl)c2[nH+]1	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1	mol7867	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1
4.40000009536743	QSARToolbox	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
9.52999973297119	QSARToolbox	1	0	CNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,CNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,CNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,C[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	mol37231	CNC[C@H](O)C(O)C(O)C(O)CO
8.46000003814697	QSARToolbox	2	1	[NH3+]CCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])C[OH2+],NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H]([OH2+])CO,[NH3+]CCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NCCC[NH2+]C[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCC[NH2+]C[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,[NH3+]CCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)C[OH2+],NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)C[OH2+],[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H]([OH2+])CO	NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	mol37232	NCCCNC[C@H](O)C(O)C(O)C(O)CO
6.3899998664856	QSARToolbox	2	1	[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])C[OH2+],NCC[NH2+]C[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H]([OH2+])CO,[NH3+]CC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)C[OH2+],[NH3+]CCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H]([OH2+])[C@H](O)CO	NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO	mol37233	NCCNC[C@H](O)C(O)C(O)C(O)CO
8.52000045776367	QSARToolbox	2	1	[NH3+]CCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)C[OH2+],NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])C[OH2+],[NH3+]CCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)C[OH2+],NCCCNC[C@@H]([OH2+])[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+]	NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+]	mol37234	NCCCNC[C@@H](O)C(O)C(O)C(O)CO
6.59000015258789	QSARToolbox	2	1	[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])C[OH2+],NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)C[OH2+],NCC[NH2+]C[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCC[NH2+]C[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H]([OH2+])CO,[NH3+]CC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H]([OH2+])CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,[NH3+]CCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO	NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37235	NCCNC[C@@H](O)C(O)C(O)C(O)CO
2.90000009536743	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5363	NC(=O)C[C@H](N)C(=O)NCC(=O)O
2.11999988555908	QSARToolbox	1	0	C[C@H](C[C@@H](N)C(=O)O)C(O)=[OH+],C[C@H](C[C@@H](N)C(O)=[OH+])C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)O)C(=O)O	C[C@H](C[C@@H](N)C(=O)O)C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol37236	C[C@H](C[C@@H](N)C(=O)O)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	N[C@H](C[C-](O)C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)O)C(=O)[O-],N[C@H](C[C@@H]([O-])C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)[O-])C(=O)O,[NH3+][C@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]	N[C@H](C[C-]([O-])C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)[O-])C(=O)[O-],N[C@H](C[C@@H]([O-])C(=O)[O-])C(=O)O,N[C@H](C[C@@H]([O-])C(=O)O)C(=O)[O-],N[C@H](C[C-](O)C(=O)O)C(=O)[O-],N[C@H](C[C-](O)C(=O)[O-])C(=O)O	mol37237	N[C@H](C[C@@H](O)C(=O)O)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	C[C@@H](C[C@@H](N)C(=O)[O-])C(=O)O,C[C@@H](C[C@@H](N)C(=O)O)C(=O)[O-],C[C@@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	C[C@@H](C[C@@H](N)C(=O)[O-])C(=O)[O-]	mol37238	C[C@@H](C[C@@H](N)C(=O)O)C(=O)O
1.70000004768372	QSARToolbox	1	0	CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(O)=[OH+],CC(C)C[C@]([OH2+])(C[C@H](N)C(=O)O)C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(O)=[OH+])C(=O)O	CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)[O-],CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(=O)O	mol37239	CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CC/C=C/CC1=N[C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)O)N12,CC/C=C/CC1=[NH+][C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12,CC/C=C/CC1=[NH+][C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)O)N12	CC/C=C/CC1=N[C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12,CC/C=C/CC1=N[C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)O)N12,CC/C=C/CC1=[NH+][C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12	mol37240	CC/C=C/CC1=NC(C(=O)O)C2SC(C)(C)[C@H](C(=O)O)N12
4.01773023605347	QSARToolbox	0	-1	O=C(/C=C(\O)C(F)(F)F)c1cccs1	O=C(/C=C(\[O-])C(F)(F)F)c1cccs1	mol31907	O=C(/C=C(\O)C(F)(F)F)c1cccs1
3.88000011444092	QSARToolbox	0	-1	O=C(/C=C(\O)C(F)(F)F)c1cccs1	O=C(/C=C(\[O-])C(F)(F)F)c1cccs1	mol31907	O=C(/C=C(\O)C(F)(F)F)c1cccs1
3.24000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
1.48000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1	O=C(O)[C-](c1ccccc1)[C@H](C(=O)O)c1ccccc1,O=C([O-])[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1	mol37242	O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1
3.29999995231628	QSARToolbox	0	-1	CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(O)=[OH+])C(C)(C)[S-],CCC=CCc1nc(C(O)=[OH+])cn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-]	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
6.40000009536743	QSARToolbox	-1	-2	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
2.0	QSARToolbox	1	0	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@@H](C(O)=[OH+])C(C)(C)[S-]	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)[S-]	mol37244	CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S
2.11999988555908	QSARToolbox	0	-1	C[C@H](C(=O)[O-])[S+](O)[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C@H](C)C(=O)O,C[C@H](C(=O)O)[S+]([O-])[C@H](C)C(=O)O	C[C@H](C(=O)[O-])[S+]([O-])[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C-](C)C(=O)O,C[C-](C(=O)O)[S+]([O-])[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])[S+](O)[C@H](C)C(=O)[O-],C[C-](C(=O)[O-])[S+](O)[C@H](C)C(=O)O	mol37245	C[C@H](C(=O)O)[S+]([O-])[C@H](C)C(=O)O
3.92000007629395	QSARToolbox	-1	-2	C[C@H](C(=O)[O-])[C@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@H](C)C(=O)[O-]	mol37246	C[C@H](C(=O)O)[C@H](C)C(=O)O
4.23000001907349	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccccc1	C[C@H](C(=O)[O-])c1ccccc1,C[C-](C(=O)O)c1ccccc1	mol31715	C[C@H](C(=O)O)c1ccccc1
8.3100004196167	QSARToolbox	1	0	C[C@H](CC(C#[NH+])(c1ccccc1)c1ccccc1)N(C)C,C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol37247	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
6.73000001907349	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol37248	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](C[C-](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H]([O-])C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37249	C[C@H](CC(O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
7.96000003814697	QSARToolbox	0	-1	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)O,CC[C@@H](C)[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)[O-],CC[C@@H](C)[C@@H]([N-]C(=O)CN)C(=O)O	mol37250	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)O
11.0	QSARToolbox	0	-1	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37251	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
11.1000003814697	QSARToolbox	0	-1	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37252	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
7.90000009536743	QSARToolbox	1	0	C[C@H]([C@H](C)N(C)C)S(=O)(=[OH+])c1ccccc1,C[C@H]([C@H](C)[NH+](C)C)S(=O)(=O)c1ccccc1	C[C@H]([C@H](C)N(C)C)S(=O)(=O)c1ccccc1	mol37253	C[C@H]([C@H](C)N(C)C)S(=O)(=O)c1ccccc1
10.0200004577637	QSARToolbox	1	0	C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@@H](O)c1ccccc1)N(C)C	mol24284	C[C@@H]([C@@H](O)c1ccccc1)N(C)C
7.5	QSARToolbox	0	-1	C[C@@H](C(=O)c1ccc([O-])cc1)[NH+](C)Cc1ccccc1,C[C@@H](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1	C[C-](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1,C[C@@H](C(=O)c1ccc([O-])cc1)N(C)Cc1ccccc1	mol37254	C[C@@H](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1
3.29999995231628	QSARToolbox	0	-1	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,C[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O	mol37255	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
7.03000020980835	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol37256	CC[C@H]1OC(=O)CC(O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
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7.80999994277954	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol37258	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
3.29999995231628	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
8.02999973297119	QSARToolbox	1	0	COC(=O)CNC(=[OH+])[C@H](C)N,COC(=O)CNC(=O)[C@H](C)[NH3+],COC(=[OH+])CNC(=O)[C@H](C)N	COC(=O)CNC(=O)[C@H](C)N	mol37259	COC(=O)CNC(=O)[C@H](C)N
4.78000020980835	QSARToolbox	1	0	C[C@H](N)C(=O)NCCC(O)=[OH+],C[C@H]([NH3+])C(=O)NCCC(=O)O,C[C@H](N)C(=[OH+])NCCC(=O)O	C[C@H]([NH3+])C(=O)NCCC(=O)[O-],C[C@H](N)C(=O)NCCC(=O)O	mol37260	C[C@H](N)C(=O)NCCC(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
7.94000005722046	QSARToolbox	0	-1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.02999973297119	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.39000010490417	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.24000000953674	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	mol37261	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(O)=[OH+]	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O	mol37262	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O
3.52999997138977	QSARToolbox	2	1	C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37263	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.28999996185303	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-]	mol37264	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O
7.94000005722046	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.32999992370605	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.33999991416931	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=[OH+],CC[C@H](C)[C@H](NC(=[OH+])[C@H](C)N)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	mol37265	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O
3.22000002861023	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37266	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.30999994277954	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	mol37267	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O
3.29999995231628	QSARToolbox	2	1	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37268	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.32999992370605	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol37269	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
9.77999973297119	QSARToolbox	0	-1	C[C@H](N)[C@@H](O)CC(=O)O,C[C@H]([NH3+])[C@@H](O)CC(=O)[O-]	C[C@H](N)[C@@H](O)CC(=O)[O-],C[C@H](N)[C@@H]([O-])CC(=O)O	mol37270	C[C@H](N)C(O)CC(=O)O
5.69999980926514	QSARToolbox	2	1	C[C@H]([NH3+])[C@@H](C)[NH+](C)C	C[C@H]([NH3+])[C@@H](C)N(C)C,C[C@H](N)[C@@H](C)[NH+](C)C	mol37271	C[C@H](N)[C@@H](C)N(C)C
8.10999965667725	QSARToolbox	1	0	COC(=O)[C@H](C)NC(=O)C[NH3+],COC(=[OH+])[C@H](C)NC(=O)CN,COC(=O)[C@H](C)NC(=[OH+])CN	COC(=O)[C@H](C)NC(=O)CN	mol37272	COC(=O)[C@H](C)NC(=O)CN
3.33999991416931	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.22999954223633	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.06999969482422	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.1899995803833	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.02999997138977	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.30999994277954	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.10999989509583	QSARToolbox	1	0	C[C@H](NC(=O)CNC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)CNC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37273	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O
3.22000002861023	QSARToolbox	2	1	C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.38000011444092	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
3.32999992370605	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CC(N)=[OH+])NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37274	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O
3.90000009536743	QSARToolbox	0	-1	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[N-]C(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)O)[N-]C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)CN)C(=O)O,C[C@H]([N-]C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O	mol37275	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O
3.46000003814697	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=[OH+])NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O	mol37276	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O
4.0	QSARToolbox	0	-1	C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CCC(=O)O)[N-]C(=O)CNC(=O)CN)C(=O)O,C[C@H]([N-]C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[N-]C(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)CN)C(=O)O	mol37277	C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O
3.23000001907349	QSARToolbox	2	1	C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(=O)O	mol37278	C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=[OH+])CN)C(=O)O	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)[O-]	mol37279	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O
3.03999996185303	QSARToolbox	2	1	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+]	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O
6.63000011444092	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+]	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O
3.52999997138977	QSARToolbox	1	0	C[C@H](NC(=[OH+])[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=[OH+])CN)C(=O)O	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37281	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O
4.21999979019165	QSARToolbox	0	-1	C[C@H](NC(=O)c1ccccn1)C(=O)O,C[C@H](NC(=O)c1cccc[nH+]1)C(=O)[O-]	C[C@H]([N-]C(=O)c1ccccn1)C(=O)O,C[C@H](NC(=O)c1ccccn1)C(=O)[O-]	mol37282	C[C@H](NC(=O)c1ccccn1)C(=O)O
9.60000038146973	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CCN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O	mol37283	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
2.75	QSARToolbox	1	0	C[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])C(=O)O,C[C@H](NCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=[OH+],C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	mol37284	C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
2.34999990463257	QSARToolbox	2	1	Cc1[nH+]cc(C[OH2+])c(CN[C@@H](C)C(=O)O)c1O,Cc1ncc(C[OH2+])c(C[NH2+][C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C)C(O)=[OH+])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O	Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)[O-])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C)C(=O)O)c1O	mol37285	Cc1ncc(CO)c(CN[C@@H](C)C(=O)O)c1O
9.44999980926514	QSARToolbox	0	-1	C[C@H](O)C(=O)NO	C[C@H](O)C(=O)N[O-],C[C@H](O)C(=O)[N-]O,C[C-](O)C(=O)NO,C[C@H]([O-])C(=O)NO	mol37286	C[C@H](O)C(=O)NO
9.36999988555908	QSARToolbox	0	-1	C[C@H](O)C(=O)NO	C[C@H](O)C(=O)N[O-],C[C@H](O)C(=O)[N-]O,C[C-](O)C(=O)NO,C[C@H]([O-])C(=O)NO	mol37286	C[C@H](O)C(=O)NO
4.5	QSARToolbox	0	-1	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[O-])[C@@H]32)OC1=O,C[C@H]([O-])C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	mol37287	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O
4.34999990463257	QSARToolbox	0	-1	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[O-])[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H]([O-])C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	mol37288	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O
5.51000022888184	QSARToolbox	0	-1	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1,C[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1	mol37292	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1N[C@H](C(=O)O)CS1
1.91999995708466	QSARToolbox	1	0	CO[C@@H](C)[C@H]([NH3+])C(=O)O	CO[C@@H](C)[C@H](N)C(=O)O,CO[C@@H](C)[C@H]([NH3+])C(=O)[O-]	mol5251	CO[C@@H](C)[C@H](N)C(=O)O
3.04999995231628	QSARToolbox	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol434	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
8.28999996185303	QSARToolbox	1	0	CCc1cccc2c(N)[nH+]c(N)nc12,CCc1cccc2c(N)nc([NH3+])nc12,CCc1cccc2c([NH3+])nc(N)nc12,CCc1cccc2c(N)nc(N)[nH+]c12	CCc1cccc2c(N)nc(N)nc12	mol7868	CCc1cccc2c(N)nc(N)nc12
-0.870000004768372	QSARToolbox	1	0	ClC(Cl)c1ncc2ccccc2[nH+]1,ClC(Cl)c1nc2ccccc2c[nH+]1	ClC(Cl)c1ncc2ccccc2n1	mol7869	ClC(Cl)c1ncc2ccccc2n1
0.109999999403954	QSARToolbox	1	0	Cc1nc(C(Cl)Cl)[nH+]c2ccccc12,Cc1[nH+]c(C(Cl)Cl)nc2ccccc12	Cc1nc(C(Cl)Cl)nc2ccccc12	mol7870	Cc1nc(C(Cl)Cl)nc2ccccc12
4.40999984741211	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ncc2c1,Cc1ccc2nc(C)[nH+]cc2c1	Cc1ccc2nc(C)ncc2c1	mol7897	Cc1ccc2nc(C)ncc2c1
2.90000009536743	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.5	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
2.76999998092651	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.20000004768372	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.10999989509583	QSARToolbox	1	0	CCSc1ccc2cnc[nH+]c2c1,CCSc1ccc2c[nH+]cnc2c1	CCSc1ccc2cncnc2c1	mol7905	CCSc1ccc2cncnc2c1
3.84999990463257	QSARToolbox	1	0	Fc1cccc2nc[nH+]cc12,Fc1cccc2[nH+]cncc12	Fc1cccc2ncncc12	mol7907	Fc1cccc2ncncc12
3.42000007629395	QSARToolbox	1	0	Fc1ccc2nc[nH+]cc2c1,Fc1ccc2[nH+]cncc2c1	Fc1ccc2ncncc2c1	mol7908	Fc1ccc2ncncc2c1
3.09999990463257	QSARToolbox	1	0	Fc1ccc2cnc[nH+]c2c1,Fc1ccc2c[nH+]cnc2c1	Fc1ccc2cncnc2c1	mol7909	Fc1ccc2cncnc2c1
4.26999998092651	QSARToolbox	1	0	CC(C)c1nc2ccccc2c[nH+]1,CC(C)c1ncc2ccccc2[nH+]1	CC(C)c1ncc2ccccc2n1	mol7914	CC(C)c1ncc2ccccc2n1
2.75999999046326	QSARToolbox	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
3.09999990463257	QSARToolbox	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
3.77999997138977	QSARToolbox	1	0	COc1ccc2c[nH+]cnc2c1C,COc1ccc2cnc[nH+]c2c1C	COc1ccc2cncnc2c1C	mol7917	COc1ccc2cncnc2c1C
-2.23000001907349	QSARToolbox	1	0	FC(F)(F)c1nc2ccccc2c[nH+]1,FC(F)(F)c1ncc2ccccc2[nH+]1	FC(F)(F)c1ncc2ccccc2n1	mol7924	FC(F)(F)c1ncc2ccccc2n1
3.20000004768372	QSARToolbox	1	0	FC(F)(F)c1cccc2nc[nH+]cc12,FC(F)(F)c1cccc2[nH+]cncc12	FC(F)(F)c1cccc2ncncc12	mol7925	FC(F)(F)c1cccc2ncncc12
3.96000003814697	QSARToolbox	1	0	FC(F)(F)c1ccc2nc[nH+]cc2c1,FC(F)(F)c1ccc2[nH+]cncc2c1	FC(F)(F)c1ccc2ncncc2c1	mol7926	FC(F)(F)c1ccc2ncncc2c1
2.38000011444092	QSARToolbox	1	0	FC(F)(F)c1cccc2cnc[nH+]c12,FC(F)(F)c1cccc2c[nH+]cnc12	FC(F)(F)c1cccc2cncnc12	mol7928	FC(F)(F)c1cccc2cncnc12
-1.36000001430511	QSARToolbox	1	0	C[S@@+]([O-])c1c[nH+]c2ccccc2n1,C[S@@+]([O-])c1cnc2ccccc2[nH+]1	C[S@@+]([O-])c1cnc2ccccc2n1	mol7948	C[S+]([O-])c1cnc2ccccc2n1
4.69999980926514	QSARToolbox	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
1.80999994277954	QSARToolbox	2	1	c1cc2c[nH+]cnc2c[nH+]1,c1cc2c[nH+]c[nH+]c2cn1,c1cc2cnc[nH+]c2c[nH+]1	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	mol8014	c1cc2cncnc2cn1
6.61999988555908	QSARToolbox	1	0	Nc1nc(N)c2cccnc2[nH+]1,Nc1nc(N)c2ccc[nH+]c2n1,Nc1nc([NH3+])c2cccnc2n1,Nc1nc([NH3+])nc2ncccc12,Nc1nc2ncccc2c(N)[nH+]1	Nc1nc(N)c2cccnc2n1	mol8017	Nc1nc(N)c2cccnc2n1
6.98000001907349	QSARToolbox	1	0	Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12,Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12	mol8018	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12
-1.20000004768372	QSARToolbox	1	0	Oc1ccc2nccnc2[nH+]1,[O-]c1ccc2[nH+]cc[nH+]c2n1,Oc1ccc2ncc[nH+]c2n1,Oc1ccc2[nH+]ccnc2n1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
9.52000045776367	QSARToolbox	0	-1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	[O-]c1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
3.13000011444092	QSARToolbox	1	0	Nc1cc2nccnc2c[nH+]1,[NH3+]c1cc2nccnc2cn1,Nc1cc2ncc[nH+]c2cn1,Nc1cc2[nH+]ccnc2cn1	Nc1cc2nccnc2cn1	mol8021	Nc1cc2nccnc2cn1
1.22000002861023	QSARToolbox	1	0	Clc1cc2nccnc2c[nH+]1,Clc1cc2[nH+]ccnc2cn1,Clc1cc2ncc[nH+]c2cn1	Clc1cc2nccnc2cn1	mol8022	Clc1cc2nccnc2cn1
3.27999997138977	QSARToolbox	1	0	Cc1nc2cnccc2[nH+]c1C,Cc1nc2ccncc2[nH+]c1C,Cc1nc2cc[nH+]cc2nc1C	Cc1nc2ccncc2nc1C	mol8025	Cc1nc2ccncc2nc1C
6.78000020980835	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.19999980926514	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.32999992370606	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.48999977111816	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
4.09999990463257	QSARToolbox	1	0	Cc1[nH+]c2cnccc2nc1O,Cc1nc2cnccc2[nH+]c1O,Cc1[nH+]c2c[nH+]ccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1O	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	mol8027	Cc1nc2cnccc2nc1O
8.68000030517578	QSARToolbox	0	-1	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	Cc1nc2cnccc2nc1[O-]	mol8027	Cc1nc2cnccc2nc1O
4.69999980926514	QSARToolbox	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
2.54999995231628	QSARToolbox	3	2	[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12	Nc1cccc2cc3cccc([NH3+])c3[nH+]c12,[NH3+]c1cccc2cc3cccc([NH3+])c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
9.30000019073486	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
9.0	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
9.80000019073486	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
5.26000022888184	QSARToolbox	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
6.38000011444092	QSARToolbox	1	0	c1ccc2[nH+]c3c(cc2c1)CCCC3	c1ccc2nc3c(cc2c1)CCCC3	mol8383	c1ccc2nc3c(cc2c1)CCCC3
7.90999984741211	QSARToolbox	1	0	Cc1cccc2[nH+]c(N)c3cccc(C)c3c12,Cc1cccc2nc([NH3+])c3cccc(C)c3c12	Cc1cccc2nc(N)c3cccc(C)c3c12	mol8387	Cc1cccc2nc(N)c3cccc(C)c3c12
7.48999977111816	QSARToolbox	1	0	Cc1cccc2[nH+]c(N)c3ccccc3c12,Cc1cccc2nc([NH3+])c3ccccc3c12	Cc1cccc2nc(N)c3ccccc3c12	mol8388	Cc1cccc2nc(N)c3ccccc3c12
7.51000022888184	QSARToolbox	1	0	Cc1cccc2c([NH3+])nc3ccccc3c12,Cc1cccc2c(N)[nH+]c3ccccc3c12	Cc1cccc2c(N)nc3ccccc3c12	mol8389	Cc1cccc2c(N)nc3ccccc3c12
4.96000003814697	QSARToolbox	1	0	Cc1cccc2c[nH+]c3cccc(C)c3c12	Cc1cccc2cnc3cccc(C)c3c12	mol8390	Cc1cccc2cnc3cccc(C)c3c12
4.69999980926514	QSARToolbox	1	0	Cc1cccc2[nH+]cc3ccccc3c12	Cc1cccc2ncc3ccccc3c12	mol8391	Cc1cccc2ncc3ccccc3c12
4.76000022888184	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cc1ccccc12	Cc1ccc2c(c1)ncc1ccccc12	mol8392	Cc1ccc2c(c1)ncc1ccccc12
4.92999982833862	QSARToolbox	1	0	Cc1ccc2c(c[nH+]c3ccccc32)c1	Cc1ccc2c(cnc3ccccc32)c1	mol8393	Cc1ccc2c(cnc3ccccc32)c1
4.59999990463257	QSARToolbox	1	0	Cc1cccc2c[nH+]c3ccccc3c12	Cc1cccc2cnc3ccccc3c12	mol8394	Cc1cccc2cnc3ccccc3c12
5.1399998664856	QSARToolbox	1	0	Cc1ccc(N[NH3+])cc1Br,Cc1ccc([NH2+]N)cc1Br	Cc1ccc(NN)cc1Br	mol8807	Cc1ccc(NN)cc1Br
5.19999980926514	QSARToolbox	1	0	Cc1cc([NH2+]N)ccc1Br,Cc1cc(N[NH3+])ccc1Br	Cc1cc(NN)ccc1Br	mol8808	Cc1cc(NN)ccc1Br
4.94999980926514	QSARToolbox	1	0	Cc1ccc(N(C)[NH3+])c(Br)c1,Cc1ccc([NH+](C)N)c(Br)c1	Cc1ccc(N(C)N)c(Br)c1	mol8809	Cc1ccc(N(C)N)c(Br)c1
4.61999988555908	QSARToolbox	1	0	Cc1ccc([NH+](C)N)cc1Br,Cc1ccc(N(C)[NH3+])cc1Br	Cc1ccc(N(C)N)cc1Br	mol8810	Cc1ccc(N(C)N)cc1Br
4.67999982833862	QSARToolbox	1	0	C[NH+](N)c1ccccc1Br,CN([NH3+])c1ccccc1Br	CN(N)c1ccccc1Br	mol8814	CN(N)c1ccccc1Br
4.30000019073486	QSARToolbox	1	0	CN([NH3+])c1cccc(Br)c1,C[NH+](N)c1cccc(Br)c1	CN(N)c1cccc(Br)c1	mol8815	CN(N)c1cccc(Br)c1
4.61999988555908	QSARToolbox	1	0	C[NH+](N)c1ccc(Br)cc1,CN([NH3+])c1ccc(Br)cc1	CN(N)c1ccc(Br)cc1	mol8816	CN(N)c1ccc(Br)cc1
3.53999996185303	QSARToolbox	1	0	[NH3+]Nc1cccc(C(=O)O)c1,[NH3+][NH2+]c1cccc(C(=O)[O-])c1,N[NH2+]c1cccc(C(=O)O)c1	[NH3+]Nc1cccc(C(=O)[O-])c1,NNc1cccc(C(=O)O)c1,N[NH2+]c1cccc(C(=O)[O-])c1	mol8823	NNc1cccc(C(=O)O)c1
2.63000011444092	QSARToolbox	1	0	C[NH+](N)c1ccccc1C(=O)O,CN([NH3+])c1ccccc1C(=O)O,C[NH+]([NH3+])c1ccccc1C(=O)[O-]	CN([NH3+])c1ccccc1C(=O)[O-],C[NH+](N)c1ccccc1C(=O)[O-],CN(N)c1ccccc1C(=O)O	mol8825	CN(N)c1ccccc1C(=O)O
2.90000009536743	QSARToolbox	1	0	CN([NH3+])c1cccc(C(=O)O)c1,C[NH+]([NH3+])c1cccc(C(=O)[O-])c1,C[NH+](N)c1cccc(C(=O)O)c1	CN([NH3+])c1cccc(C(=O)[O-])c1,CN(N)c1cccc(C(=O)O)c1,C[NH+](N)c1cccc(C(=O)[O-])c1	mol8826	CN(N)c1cccc(C(=O)O)c1
3.41000008583069	QSARToolbox	1	0	C[NH+]([NH3+])c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)O)cc1	CN(N)c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)[O-])cc1	mol8827	CN(N)c1ccc(C(=O)O)cc1
4.65000009536743	QSARToolbox	1	0	N[NH2+]c1ccccc1Cl,[NH3+]Nc1ccccc1Cl	NNc1ccccc1Cl	mol24743	NNc1ccccc1Cl
4.78000020980835	QSARToolbox	1	0	C[NH+](N)c1ccccc1Cl,CN([NH3+])c1ccccc1Cl	CN(N)c1ccccc1Cl	mol8831	CN(N)c1ccccc1Cl
4.42999982833862	QSARToolbox	1	0	CN([NH3+])c1cccc(Cl)c1,C[NH+](N)c1cccc(Cl)c1	CN(N)c1cccc(Cl)c1	mol8832	CN(N)c1cccc(Cl)c1
4.6399998664856	QSARToolbox	1	0	CN([NH3+])c1ccc(Cl)cc1,C[NH+](N)c1ccc(Cl)cc1	CN(N)c1ccc(Cl)cc1	mol8833	CN(N)c1ccc(Cl)cc1
4.46999979019165	QSARToolbox	1	0	N#Cc1cccc([NH2+]N)c1,N#Cc1cccc(N[NH3+])c1	N#Cc1cccc(NN)c1	mol8835	N#Cc1cccc(NN)c1
4.69999980926514	QSARToolbox	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.25	QSARToolbox	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.65000009536743	QSARToolbox	1	0	C[NH+](N)c1ccc(Br)cc1Br,CN([NH3+])c1ccc(Br)cc1Br	CN(N)c1ccc(Br)cc1Br	mol8837	CN(N)c1ccc(Br)cc1Br
5.71999979019165	QSARToolbox	1	0	Cc1ccc([NH2+]N)c(C)c1,Cc1ccc(N[NH3+])c(C)c1	Cc1ccc(NN)c(C)c1	mol8841	Cc1ccc(NN)c(C)c1
5.96999979019165	QSARToolbox	1	0	CCOC(=O)C[NH2+]N,CCOC(=O)CN[NH3+]	CCOC(=O)CNN	mol8842	CCOC(=O)CNN
4.65999984741211	QSARToolbox	1	0	CCOC(=O)c1ccccc1N[NH3+],CCOC(=O)c1ccccc1[NH2+]N	CCOC(=O)c1ccccc1NN	mol24796	CCOC(=O)c1ccccc1NN
4.80999994277954	QSARToolbox	1	0	CCOC(=O)c1cccc([NH2+]N)c1,CCOC(=O)c1cccc(N[NH3+])c1	CCOC(=O)c1cccc(NN)c1	mol8844	CCOC(=O)c1cccc(NN)c1
4.65000009536743	QSARToolbox	1	0	CCOC(=O)c1ccc([NH2+]N)cc1,CCOC(=O)c1ccc(N[NH3+])cc1	CCOC(=O)c1ccc(NN)cc1	mol8845	CCOC(=O)c1ccc(NN)cc1
4.90999984741211	QSARToolbox	1	0	CCOC(=O)c1ccccc1N(C)[NH3+],CCOC(=O)c1ccccc1[NH+](C)N	CCOC(=O)c1ccccc1N(C)N	mol8846	CCOC(=O)c1ccccc1N(C)N
4.44999980926514	QSARToolbox	1	0	CCOC(=O)c1cccc([NH+](C)N)c1,CCOC(=O)c1cccc(N(C)[NH3+])c1	CCOC(=O)c1cccc(N(C)N)c1	mol8847	CCOC(=O)c1cccc(N(C)N)c1
4.15000009536743	QSARToolbox	1	0	CCOC(=O)c1ccc([NH+](C)N)cc1,CCOC(=O)c1ccc(N(C)[NH3+])cc1	CCOC(=O)c1ccc(N(C)N)cc1	mol8848	CCOC(=O)c1ccc(N(C)N)cc1
5.3600001335144	QSARToolbox	1	0	CCOc1ccccc1[NH2+]N,CCOc1ccccc1N[NH3+]	CCOc1ccccc1NN	mol24759	CCOc1ccccc1NN
5.1399998664856	QSARToolbox	1	0	CCOc1cccc([NH2+]N)c1,CCOc1cccc(N[NH3+])c1	CCOc1cccc(NN)c1	mol8850	CCOc1cccc(NN)c1
5.59000015258789	QSARToolbox	1	0	CCOc1ccc(N[NH3+])cc1,CCOc1ccc([NH2+]N)cc1	CCOc1ccc(NN)cc1	mol8851	CCOc1ccc(NN)cc1
5.25	QSARToolbox	1	0	CCOc1ccccc1N(C)[NH3+],CCOc1ccccc1[NH+](C)N	CCOc1ccccc1N(C)N	mol33598	CCOc1ccccc1N(C)N
4.71999979019165	QSARToolbox	1	0	CCOc1cccc([NH+](C)N)c1,CCOc1cccc(N(C)[NH3+])c1	CCOc1cccc(N(C)N)c1	mol33599	CCOc1cccc(N(C)N)c1
5.53000020980835	QSARToolbox	1	0	CCOc1ccc([NH+](C)N)cc1,CCOc1ccc(N(C)[NH3+])cc1	CCOc1ccc(N(C)N)cc1	mol33600	CCOc1ccc(N(C)N)cc1
5.53000020980835	QSARToolbox	1	0	COc1ccccc1N[NH3+],COc1ccccc1[NH2+]N	COc1ccccc1NN	mol8856	COc1ccccc1NN
5.30000019073486	QSARToolbox	1	0	COc1cccc(N[NH3+])c1,COc1cccc([NH2+]N)c1	COc1cccc(NN)c1	mol8857	COc1cccc(NN)c1
5.42000007629395	QSARToolbox	1	0	COc1ccccc1[NH+](C)N,COc1ccccc1N(C)[NH3+]	COc1ccccc1N(C)N	mol8859	COc1ccccc1N(C)N
4.90000009536743	QSARToolbox	1	0	COc1cccc(N(C)[NH3+])c1,COc1cccc([NH+](C)N)c1	COc1cccc(N(C)N)c1	mol8860	COc1cccc(N(C)N)c1
5.59999990463257	QSARToolbox	1	0	COc1ccc(N(C)[NH3+])cc1,COc1ccc([NH+](C)N)cc1	COc1ccc(N(C)N)cc1	mol8861	COc1ccc(N(C)N)cc1
6.30000019073486	QSARToolbox	1	0	Cc1ccc([NH+](C)N)c(C)c1,Cc1ccc(N(C)[NH3+])c(C)c1	Cc1ccc(N(C)N)c(C)c1	mol8863	Cc1ccc(N(C)N)c(C)c1
4.32000017166138	QSARToolbox	1	0	CN([NH3+])c1ccccc1[N+](=O)[O-],C[NH+](N)c1ccccc1[N+](=O)[O-]	CN(N)c1ccccc1[N+](=O)[O-]	mol8864	CN(N)c1ccccc1[N+](=O)[O-]
2.29999995231628	QSARToolbox	1	0	C[NH+](N)c1ccc([SH](=O)=O)cc1,CN([NH3+])c1ccc([SH](=O)=O)cc1	CN(N)c1ccc([SH](=O)=O)cc1	mol8869	CN(N)c1ccc([SH](=O)=O)cc1
5.28999996185303	QSARToolbox	1	0	Cc1ccccc1[NH+](C)N,Cc1ccccc1N(C)[NH3+]	Cc1ccccc1N(C)N	mol8870	Cc1ccccc1N(C)N
5.90000009536743	QSARToolbox	1	0	Cc1cccc([NH+](C)N)c1,Cc1cccc(N(C)[NH3+])c1	Cc1cccc(N(C)N)c1	mol8871	Cc1cccc(N(C)N)c1
5.30000019073486	QSARToolbox	1	0	Cc1ccc([NH+](C)N)cc1,Cc1ccc(N(C)[NH3+])cc1	Cc1ccc(N(C)N)cc1	mol8872	Cc1ccc(N(C)N)cc1
2.95000004768372	QSARToolbox	1	0	[NH3+]C(S)S	NC(S)S,[NH3+]C([S-])S	mol33162	NC(S)S
1.87999999523163	QSARToolbox	1	0	NC(=O)N[NH2+]S,NC(=[OH+])NNS	NC(=O)NNS,NC(=[OH+])NN[S-]	mol37294	NC(=O)NNS
12.8100004196167	QSARToolbox	-1	-2	NC(=O)NN[S-],[NH-]C(=O)NNS,NC(=O)[N-]NS	NC(=O)[N-]N[S-],[NH-]C(=O)NN[S-],[NH-]C(=O)[N-]NS	mol37294	NC(=O)NNS
13.4200000762939	QSARToolbox	-1	-2	NC(=O)NN[S-],[NH-]C(=O)NNS,NC(=O)[N-]NS	NC(=O)[N-]N[S-],[NH-]C(=O)NN[S-],[NH-]C(=O)[N-]NS	mol37294	NC(=O)NNS
6.44999980926514	QSARToolbox	-3	-4	CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O	CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-]	mol8915	COP(=O)(O)OP(=O)(O)OP(=O)(O)O
3.19000005722046	QSARToolbox	0	-1	O=[N+]([O-])C(I)[N+](=O)[O-]	O=[N+]([O-])[C-](I)[N+](=O)[O-]	mol8920	O=[N+]([O-])C(I)[N+](=O)[O-]
1.10000002384186	QSARToolbox	0	-1	O=[P@H](O)C(F)(F)F	O=[P@H]([O-])C(F)(F)F	mol33100	O=[PH](O)C(F)(F)F
1.29999995231628	QSARToolbox	0	-1	NC(=O)C([N+](=O)[O-])[N+](=O)[O-]	NC(=O)[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)C([N+](=O)[O-])[N+](=O)[O-]	mol8941	NC(=O)C([N+](=O)[O-])[N+](=O)[O-]
5.17999982833862	QSARToolbox	0	-1	NC(=O)C[N+](=O)[O-]	NC(=O)[CH-][N+](=O)[O-],[NH-]C(=O)C[N+](=O)[O-]	mol8946	NC(=O)C[N+](=O)[O-]
7.40000009536743	QSARToolbox	0	-1	CC(=NO)[N+](=O)[O-]	CC(=N[O-])[N+](=O)[O-]	mol8947	CC(=NO)[N+](=O)[O-]
9.89999961853027	QSARToolbox	-2	-3	NC(=O)[N-]C(=O)N([S-])S,NC(=O)NC(=O)N([S-])[S-],[NH-]C(=O)[N-]C(=O)N(S)S,[NH-]C(=O)NC(=O)N([S-])S	[NH-]C(=O)[N-]C(=O)N([S-])S,[NH-]C(=O)NC(=O)N([S-])[S-],NC(=O)[N-]C(=O)N([S-])[S-]	mol37295	NC(=O)NC(=O)N(S)S
1.42999994754791	QSARToolbox	1	0	NC(=O)NC(=[OH+])N(S)S,NC(=[OH+])NC(=O)N(S)S,NC(=[OH+])NC(=[OH+])N([S-])S	NC(=O)NC(=O)N(S)S,NC(=[OH+])NC(=[OH+])N([S-])[S-],NC(=[OH+])NC(=O)N([S-])S,NC(=O)NC(=[OH+])N([S-])S	mol37295	NC(=O)NC(=O)N(S)S
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1C(=O)O	O=C(O)C[C@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@H]1CCC[C@H]1C(=O)O	mol32982	O=C(O)CC1CCCC1C(=O)O
5.67000007629395	QSARToolbox	-1	-2	O=C(O)C[C@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@H]1CCC[C@H]1C(=O)O	O=C([O-])C[C@H]1CCC[C@H]1C(=O)[O-]	mol32982	O=C(O)CC1CCCC1C(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol32983	O=C(O)CC1CCCC1CC(=O)O
5.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol32983	O=C(O)CC1CCCC1CC(=O)O
4.38000011444092	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCC[C@H]1CC(=O)O	O=C([O-])C[C@@H]1CCCC[C@H]1CC(=O)O	mol32987	O=C(O)CC1CCCCC1CC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCC[C@H]1CC(=O)O	O=C([O-])C[C@@H]1CCCC[C@H]1CC(=O)O	mol32987	O=C(O)CC1CCCCC1CC(=O)O
4.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
6.69999980926514	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
5.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
4.0	QSARToolbox	0	-1	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
5.69999980926514	QSARToolbox	-1	-2	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)[O-]	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
4.69999980926514	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
5.65999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
4.90000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.15000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
4.15000009536743	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
7.82000017166138	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
4.51999998092651	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
6.15999984741211	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
4.25	QSARToolbox	0	-1	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	mol32995	O=C(O)CC1C2CC(C1C(=O)O)C1C3CCC(C3)C21
6.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	mol32995	O=C(O)CC1C2CC(C1C(=O)O)C1C3CCC(C3)C21
3.88000011444092	QSARToolbox	0	-1	O=C(O)C1[C@H](C(=O)O)CCC[C@H]1C(=O)O	O=C([O-])C1[C@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
3.84999990463257	QSARToolbox	0	-1	O=C(O)C1[C@H](C(=O)O)CCC[C@H]1C(=O)O	O=C([O-])C1[C@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
7.82999992370606	QSARToolbox	-2	-3	O=C([O-])C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	O=C([O-])C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
3.57999992370605	QSARToolbox	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
5.23999977111816	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
3.92000007629395	QSARToolbox	0	-1	CC[C@H](CBr)C(=O)O	CC[C@H](CBr)C(=O)[O-]	mol22684	CCC(CBr)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Br)C(=O)O	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
2.76999998092651	QSARToolbox	-1	-2	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)[O-],O=C([O-])[C-](Cl)[C@H](Br)C(=O)O,O=C(O)[C-](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C(O)CNC(=O)CCl	O=C(O)C[N-]C(=O)CCl,O=C(O)CNC(=O)[CH-]Cl,O=C([O-])CNC(=O)CCl	mol29424	O=C(O)CNC(=O)CCl
3.46000003814697	QSARToolbox	0	-1	O=C(O)CSCCCCSCC(=O)O	O=C([O-])CSCCCCSCC(=O)O	mol33039	O=C(O)CSCCCCSCC(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)CSCCCCSCC(=O)O	O=C([O-])CSCCCCSCC(=O)O	mol33039	O=C(O)CSCCCCSCC(=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)CSCCCCCSCC(=O)O	O=C([O-])CSCCCCCSCC(=O)O	mol33040	O=C(O)CSCCCCCSCC(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)CSCCCCCSCC(=O)O	O=C([O-])CSCCCCCSCC(=O)O	mol33040	O=C(O)CSCCCCCSCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CCCSCCCC(=O)O	O=C([O-])CCCSCCCC(=O)O	mol33042	O=C(O)CCCSCCCC(=O)O
5.26000022888184	QSARToolbox	0	-1	O=C(O)CCCSCCCC(=O)O	O=C([O-])CCCSCCCC(=O)O	mol33042	O=C(O)CCCSCCCC(=O)O
4.21999979019165	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol33050	O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol33050	O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1
1.99000000953674	QSARToolbox	0	-1	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
8.64000034332275	QSARToolbox	-1	-2	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	N[C@H](Cc1ccc([N-]S(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
1.25999999046326	QSARToolbox	0	-1	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
4.3600001335144	QSARToolbox	0	-1	COC(=O)[C@H](CC(=O)O)c1ccccc1	COC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol22611	COC(=O)C(CC(=O)O)c1ccccc1
4.5	QSARToolbox	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccccc1	COC(=O)C[C@@H](C(=O)[O-])c1ccccc1	mol22608	COC(=O)CC(C(=O)O)c1ccccc1
4.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
9.14000034332275	QSARToolbox	-1	-2	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
2.09999990463257	QSARToolbox	0	-1	O=[P@@H](O)c1ccc(Br)cc1	O=[P@@H]([O-])c1ccc(Br)cc1	mol33107	O=[PH](O)c1ccc(Br)cc1
1.25	QSARToolbox	0	-1	O=[P@@H](O)c1ccc(Br)cc1	O=[P@@H]([O-])c1ccc(Br)cc1	mol33107	O=[PH](O)c1ccc(Br)cc1
2.09999990463257	QSARToolbox	1	0	CN(C)c1ccc([P@@H](O)=[OH+])cc1,C[NH+](C)c1ccc([P@H](=O)O)cc1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
4.09999990463257	QSARToolbox	0	-1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	CN(C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1ccc([As](=O)(O)O)cc1	O=C(O)c1ccc([As](=O)([O-])O)cc1,O=C([O-])c1ccc([As](=O)(O)O)cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
8.59000015258789	QSARToolbox	-2	-3	O=C([O-])c1ccc([As](=O)([O-])O)cc1,O=C(O)c1ccc([As](=O)([O-])[O-])cc1	O=C([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
3.23000001907349	QSARToolbox	0	-1	O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O	O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H]([O-])CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C-](O)CCN[C@H](C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H]([O-])C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-]	mol37297	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O
4.80000019073486	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C(O)[C@H]1CCCC[C@H]1[O-],O=C([O-])[C@H]1CCCC[C@H]1O	mol37298	O=C(O)[C@H]1CCCC[C@H]1O
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](O)C1	O=C([O-])[C@@H]1CCC[C@@H](O)C1	mol22298	O=C(O)[C@@H]1CCC[C@@H](O)C1
4.21999979019165	QSARToolbox	1	0	O[C@H]1[C@H](O)[C@@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O	mol14817	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O
3.92000007629395	QSARToolbox	1	0	O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O	mol4541	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O
8.18000030517578	QSARToolbox	0	-1	O=C([O-])C[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C([O-])CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)CNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O	mol37300	O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
8.84000015258789	QSARToolbox	0	-1	O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C([O-])CC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C([O-])CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-]	mol37301	O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
8.93000030517578	QSARToolbox	0	-1	O=C([O-])CCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C(O)CCCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)CCCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C([O-])CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-]	mol37302	O=C(O)CCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
9.15999984741211	QSARToolbox	0	-1	O=C([O-])CCCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C(O)CCCCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CCCCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C([O-])CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O	mol37303	O=C(O)CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
9.25	QSARToolbox	0	-1	O=C([O-])CCCCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C(O)CCCCCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CCCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])CCCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCCCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCCCCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O	mol37304	O=C(O)CCCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	O=C(O)[C@]1(O)C[C@@H](O)[C@@H]([O-])[C@H](O)C1,O=C(O)[C@]1([O-])C[C@@H](O)[C@@H](O)[C@H](O)C1,O=C(O)[C@@]1(O)C[C@@H]([O-])[C@H](O)[C@H](O)C1,O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	mol37305	O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
4.3899998664856	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)C1	O=C(O)[C@H]1C[C@@H]([O-])[C@@H](O)[C@H](O)C1,O=C(O)[C@H]1C[C@@H](O)[C@@H]([O-])[C@H](O)C1,O=C([O-])[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)C1	mol37306	O=C(O)[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)C1
3.34999990463257	QSARToolbox	0	-1	O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1[O-],O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@]([O-])(C(=O)O)C[C@@H](O)[C@H]1O,O=C(C=Cc1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(C=Cc1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H]([O-])[C@H]1O	mol37307	O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
6.5	QSARToolbox	-1	-2	O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	mol37308	O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
4.23000001907349	QSARToolbox	0	-1	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2[nH+]cn2cc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O	mol37309	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
3.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol37310	O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
3.27999997138977	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol37311	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O
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2.86999988555908	QSARToolbox	1	0	O[C@@H]1[C@H]([OH2+])[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@H]1O,O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@H]1[OH2+],O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4[nH+]c23)[C@H]1O,O[C@@H]1[C@H](O)[C@@H]([OH2+])c2c(ccc3cc4ccc5ccccc5c4nc23)[C@H]1O,O[C@H]1[C@@H]([OH2+])[C@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O	O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@H]1O	mol37317	O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@H]1O
4.65000009536743	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3[nH+]c4ccc5ccccc5c4cc23)[C@H]1O,O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1[OH2+],O[C@@H]1[C@H]([OH2+])[C@@H](O)c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1O,O[C@H]1[C@@H]([OH2+])[C@H](O)c2ccc3nc4ccc5ccccc5c4cc3c2[C@@H]1O,O[C@@H]1[C@H](O)[C@@H]([OH2+])c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1O	O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1O	mol37318	O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1O
5.55999994277954	QSARToolbox	-3	-4	O=P([O-])(O)O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1[C@@H](O)[C@@H]([O-])[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H](O)[C@@H]([O-])[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](O)[C@H]([O-])[C@H]([O-])[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H]([O-])[C@H](O)[C@H]([O-])[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H]([O-])[C@@H]([O-])[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H](O)[C@@H]([O-])[C@@H]1OP(=O)(O)O	O=P([O-])(O)O[C@H]1[C@H]([O-])[C@H]([O-])[C@H]([O-])[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H]([O-])[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H]([O-])[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])[C@@H](O)[C@@H]([O-])[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H]([O-])[C@@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1[C@H](O)[C@H](O)[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H]([O-])[C@@H]([O-])[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](O)[C@H]([O-])[C@H](O)[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H](O)[C@@H]([O-])[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1[C@@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]1OP(=O)(O)O	mol37319	O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
8.21000003814697	QSARToolbox	-5	-6	O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](O)C(OP(=O)([O-])O)[C@@H]1[O-],O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)C(OP(=O)([O-])O)[C@@H]1O,O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])[O-])[C@H]1O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])C(OP(=O)(O)O)[C@@H]1[O-],O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])C(OP(=O)([O-])O)[C@@H]1O,O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)[C@H]1[O-],O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@H]1O,O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)[C@H]1O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)C(OP(=O)(O)O)[C@@H]1[O-],O=P([O-])([O-])OC1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])O)[C@H]1O,O=P([O-])(O)OC1[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@H]1[O-],O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([O-])C(OP(=O)([O-])O)[C@@H]1[O-]	O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])O)[C@H]1O,O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](O)C(OP(=O)([O-])O)[C@@H]1[O-],O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])O)[C@@H]([O-])C(OP(=O)([O-])O)[C@@H]1[O-],O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@H]1[O-],O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)(O)O)[C@H]1[O-],O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H]([O-])C(OP(=O)(O)O)[C@@H]1[O-],O=P([O-])([O-])OC1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O,O=P([O-])([O-])OC1[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@H]1O	mol37320	O=P(O)(O)OC1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1O	O=C([O-])[C@H]1CCCC[C@@H]1O	mol1902	O=C(O)[C@H]1CCCC[C@@H]1O
6.03000020980835	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]C[C@H]1CCCC[C@@H]1O,O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1O	O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1[O-],O=S(=O)([O-])CNC[C@H]1CCCC[C@@H]1O	mol37321	O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1O
5.44999980926514	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+][C@H]1CCCC[C@@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@@H]1O	O=S(=O)([O-])CN[C@H]1CCCC[C@@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@@H]1[O-]	mol37322	O=S(=O)(O)CN[C@H]1CCCC[C@@H]1O
4.59999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](O)C1	O=C([O-])[C@@H]1CCC[C@H](O)C1	mol12935	O=C(O)[C@@H]1CCC[C@H](O)C1
3.09999990463257	QSARToolbox	1	0	O=C(O)[C@H]1C[NH2+]CC[C@@H]1O	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1O,O=C(O)[C@H]1CNCC[C@@H]1O	mol19443	O=C(O)[C@H]1CNCC[C@@H]1O
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1	mol10008	O=C(O)[C@H]1CC[C@H](O)CC1
4.8600001335144	QSARToolbox	0	-1	O=C(O)CC[C@H]1CC[C@H](O)CC1	O=C([O-])CC[C@H]1CC[C@H](O)CC1	mol12558	O=C(O)CC[C@H]1CC[C@H](O)CC1
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@@H](O)CC1	O=C([O-])[C@H]1CC[C@@H](O)CC1	mol12944	O=C(O)[C@H]1CC[C@@H](O)CC1
2.55999994277954	QSARToolbox	1	0	O[C@H]1c2ccc3cc4ccc5ccccc5c4nc3c2CC[C@@H]1[OH2+],O[C@H]1CCc2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1[OH2+],O[C@H]1CCc2c(ccc3cc4ccc5ccccc5c4[nH+]c23)[C@@H]1O	O[C@H]1CCc2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1O	mol37323	O[C@H]1CCc2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1O
5.0	QSARToolbox	1	0	O[C@H]1CCc2c(ccc3nc4ccc5ccccc5c4cc23)[C@@H]1[OH2+],O[C@H]1CCc2c(ccc3[nH+]c4ccc5ccccc5c4cc23)[C@@H]1O,O[C@H]1c2ccc3nc4ccc5ccccc5c4cc3c2CC[C@@H]1[OH2+]	O[C@H]1CCc2c(ccc3nc4ccc5ccccc5c4cc23)[C@@H]1O	mol37324	O[C@H]1CCc2c(ccc3nc4ccc5ccccc5c4cc23)[C@@H]1O
3.45000004768372	QSARToolbox	1	0	OC(=[OH+])[C@@H]1CNC[C@H](O)C1,O=C(O)[C@@H]1C[NH2+]C[C@H](O)C1,O=C(O)[C@@H]1CNC[C@H]([OH2+])C1	O=C([O-])[C@@H]1C[NH2+]C[C@H](O)C1,O=C(O)[C@@H]1CNC[C@H](O)C1	mol37325	O=C(O)[C@@H]1CNC[C@H](O)C1
9.69999980926514	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.47000026702881	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.92999994754791	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.14000034332275	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.57999992370606	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.72999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.78999996185303	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
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3.0699999332428	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]c(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc3nc([O-])ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol37335	O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]ccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C-]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol37336	O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	QSARToolbox	1	0	OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol37337	O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol37338	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.09999990463257	QSARToolbox	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol37339	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
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11.0	QSARToolbox	-2	-3	O=C([O-])C[C](O)C(=O)[O-]	""	mol37345	O=C(O)C[C](O)C(=O)O
7.90000009536743	QSARToolbox	-2	-3	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-]	mol37346	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
8.5	QSARToolbox	-4	-5	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1O	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-]	mol37347	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
0.939999997615814	QSARToolbox	0	-1	O=[P@@H](O)COc1cc(Cl)c(Cl)cc1Cl	O=[P@@H]([O-])COc1cc(Cl)c(Cl)cc1Cl	mol10312	O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl
1.0	QSARToolbox	0	-1	O=[P@@H](O)COc1ccc(Cl)cc1	O=[P@@H]([O-])COc1ccc(Cl)cc1	mol10359	O=[PH](O)COc1ccc(Cl)cc1
0.980000019073486	QSARToolbox	0	-1	O=[P@H](O)COc1ccc(Cl)cc1Cl	O=[P@H]([O-])COc1ccc(Cl)cc1Cl	mol10331	O=[PH](O)COc1ccc(Cl)cc1Cl
4.5	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Br)cc1	O=[Se@]([O-])c1ccc(Br)cc1	mol9876	O=[Se](O)c1ccc(Br)cc1
4.48000001907349	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Cl)cc1	O=[Se@]([O-])c1ccc(Cl)cc1	mol9874	O=[Se](O)c1ccc(Cl)cc1
4.5	QSARToolbox	0	-1	O=[Se@@](O)c1ccc(F)cc1	O=[Se@@]([O-])c1ccc(F)cc1	mol37348	O=[Se](O)c1ccc(F)cc1
4.88000011444092	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Oc2ccccc2)cc1	O=[Se@]([O-])c1ccc(Oc2ccccc2)cc1	mol37349	O=[Se](O)c1ccc(Oc2ccccc2)cc1
4.53000020980835	QSARToolbox	0	-1	O=[Se@](O)c1ccc(-c2ccccc2)cc1	O=[Se@]([O-])c1ccc(-c2ccccc2)cc1	mol15688	O=[Se](O)c1ccc(-c2ccccc2)cc1
4.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([Se@@](=O)O)cc1	O=[N+]([O-])c1ccc([Se@@](=O)[O-])cc1	mol12650	O=[N+]([O-])c1ccc([Se](=O)O)cc1
4.67000007629395	QSARToolbox	0	-1	O=[Se@@](O)c1ccc2ccccc2c1	O=[Se@@]([O-])c1ccc2ccccc2c1	mol13724	O=[Se](O)c1ccc2ccccc2c1
4.42999982833862	QSARToolbox	0	-1	O=[Se@](O)c1cccc(Br)c1	O=[Se@]([O-])c1cccc(Br)c1	mol37350	O=[Se](O)c1cccc(Br)c1
4.46999979019165	QSARToolbox	0	-1	O=[Se@](O)c1cccc(Cl)c1	O=[Se@]([O-])c1cccc(Cl)c1	mol37351	O=[Se](O)c1cccc(Cl)c1
4.34000015258789	QSARToolbox	0	-1	O=[Se@](O)c1cccc(F)c1	O=[Se@]([O-])c1cccc(F)c1	mol37352	O=[Se](O)c1cccc(F)c1
4.86999988555908	QSARToolbox	0	-1	O=[Se@](O)c1cccc(-c2ccccc2)c1	O=[Se@]([O-])c1cccc(-c2ccccc2)c1	mol15687	O=[Se](O)c1cccc(-c2ccccc2)c1
4.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([Se@@](=O)O)c1	O=[N+]([O-])c1cccc([Se@@](=O)[O-])c1	mol12646	O=[N+]([O-])c1cccc([Se](=O)O)c1
4.67000007629395	QSARToolbox	0	-1	O=[Se@](O)c1ccccc1-c1ccccc1	O=[Se@]([O-])c1ccccc1-c1ccccc1	mol15689	O=[Se](O)c1ccccc1-c1ccccc1
4.51999998092651	QSARToolbox	1	0	O/C(=C\c1cccc[nH+]1)c1ccccc1	O/C(=C\c1ccccn1)c1ccccc1,[O-]/C(=C\c1cccc[nH+]1)c1ccccc1	mol37353	O/C(=C\c1ccccn1)c1ccccc1
10.0	QSARToolbox	0	-1	O=C(/C(=N\O)c1ccccc1)c1ccccc1	O=C(/C(=N\[O-])c1ccccc1)c1ccccc1	mol15187	O=C(/C(=N\O)c1ccccc1)c1ccccc1
10.9499998092651	QSARToolbox	-1	-2	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	O=C([O-])/C(=N\[O-])c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
6.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])/C(=N/O)c1ccc(Cl)cc1	O=[N+]([O-])/C(=N/[O-])c1ccc(Cl)cc1	mol37355	O=[N+]([O-])/C(=N/O)c1ccc(Cl)cc1
6.0	QSARToolbox	0	-1	O=[N+]([O-])/C(=N/O)c1cccc([N+](=O)[O-])c1	O=[N+]([O-])/C(=N/[O-])c1cccc([N+](=O)[O-])c1	mol37356	O=[N+]([O-])/C(=N/O)c1cccc([N+](=O)[O-])c1
8.80000019073486	QSARToolbox	0	-1	O=C(/C(=N/O)c1ccccc1)c1ccccc1	O=C(/C(=N/[O-])c1ccccc1)c1ccccc1	mol15188	O=C(/C(=N/O)c1ccccc1)c1ccccc1
10.8500003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N\[O-])c2ccccc2)cc1	mol31635	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1
10.8900003433228	QSARToolbox	0	-1	O/N=C\C=C/c1ccccc1	[O-]/N=C\C=C/c1ccccc1	mol37357	O/N=C\C=Cc1ccccc1
10.7399997711182	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=N\O)c1	O=[N+]([O-])c1cccc(/C=N\[O-])c1	mol12623	O=[N+]([O-])c1cccc(/C=N\O)c1
11.3299999237061	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.6800003051758	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.789999961853	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
11.0100002288818	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.7399997711182	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.0600004196167	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.8199996948242	QSARToolbox	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
3.70000004768372	QSARToolbox	1	0	O/N=C1/C=C/C(=[NH+]\O)c2cccnc21,[O-]/N=C1/C=C/C(=[NH+]\O)c2ccc[nH+]c21,O/N=C1/C=C/C(=N\O)c2ccc[nH+]c21,O/N=C1\C=C/C(=[NH+]/O)c2ncccc21,[O-]/N=C1\C=C/C(=[NH+]/O)c2[nH+]cccc21	[O-]/N=C1/C=C/C(=N\O)c2ccc[nH+]c21,[O-]/N=C1\C=C/C(=N/O)c2[nH+]cccc21,[O-]/N=C1\C=C/C(=[NH+]/O)c2ncccc21,[O-]/N=C1/C=C/C(=[NH+]\O)c2cccnc21,O/N=C1/C=C/C(=N\O)c2cccnc21	mol37358	O/N=C1/C=C/C(=N\O)c2cccnc21
6.53000020980835	QSARToolbox	0	-1	[O-]/N=C1\C=Cc2[nH+]snc2\C1=N\O,[O-]/N=C1\C=Cc2ns[nH+]c2\C1=N\O,[O-]/N=C1C(=N\O)\C=Cc2[nH+]snc2\1,[O-]/N=C1C(=N\O)\C=Cc2ns[nH+]c2\1,[O-]/N=C1\C=Cc2nsnc2\C1=[NH+]\O,[O-]/N=C1C(=N\[O-])\C=Cc2[nH+]s[nH+]c2\1,O/N=C1C(=N\O)\C=Cc2nsnc2\1,[O-]/N=C1C(=[NH+]\O)\C=Cc2nsnc2\1	[O-]/N=C1C(=N\O)\C=Cc2nsnc2\1,[O-]/N=C1\C=Cc2nsnc2\C1=N\O,[O-]/N=C1C(=N\[O-])\C=Cc2[nH+]snc2\1,[O-]/N=C1C(=N\[O-])\C=Cc2ns[nH+]c2\1	mol37359	O/N=C1C(=N\O)\C=Cc2nsnc2\1
6.13000011444092	QSARToolbox	0	-1	O=C1/C(=N/O)C=Cc2nsnc21,O=C1/C(=N/[O-])C=Cc2ns[nH+]c21,O=C1/C(=N/[O-])C=Cc2[nH+]snc21	O=C1/C(=N/[O-])C=Cc2nsnc21	mol37360	O=C1/C(=N/O)C=Cc2nsnc21
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCC(=N\[O-])/C(=[NH+]/O)C1,O=C(O)[C@H]1CCC(=N\O)/C(=N/O)C1,O=C([O-])[C@H]1CCC(=N\O)/C(=[NH+]/O)C1,O=C(O)[C@H]1CCC(=[NH+]\O)/C(=N/[O-])C1,O=C([O-])[C@H]1CCC(=[NH+]\O)/C(=N/O)C1	O=C([O-])[C@H]1CCC(=N\O)/C(=N/O)C1,O=C([O-])[C@H]1CCC(=[NH+]\O)/C(=N/[O-])C1,O=C(O)[C@H]1CCC(=N\[O-])/C(=N/O)C1,O=C(O)[C@H]1CCC(=N\O)/C(=N/[O-])C1,O=C([O-])[C@H]1CCC(=N\[O-])/C(=[NH+]/O)C1	mol37361	O=C(O)C1CCC(=N\O)/C(=N/O)C1
8.30000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
7.80000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1cccnc1,O=C(/C=N/[O-])c1ccc[nH+]c1	O=C(/C=N/[O-])c1cccnc1	mol31540	O=C(/C=N/O)c1cccnc1
7.80000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1ccncc1,O=C(/C=N/[O-])c1cc[nH+]cc1	O=C(/C=N/[O-])c1ccncc1	mol31539	O=C(/C=N/O)c1ccncc1
8.35999965667725	QSARToolbox	0	-1	[O-]/N=C(Cl)\C=[NH+]\O,O/N=C/C(Cl)=N\O,[O-]/N=C/C(Cl)=[NH+]\O	[O-]/N=C/C(Cl)=N\O,[O-]/N=C(Cl)\C=N\O	mol37362	O/N=C/C(Cl)=N\O
10.2299995422363	QSARToolbox	-1	-2	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	O=C([O-])/C=N/[O-]	mol15903	O=C(O)/C=N/O
10.1599998474121	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1	O=[N+]([O-])c1cccc(/C=C/C=N/[O-])c1	mol37363	O=[N+]([O-])c1cccc(C=C/C=N/O)c1
10.5500001907349	QSARToolbox	0	-1	O/N=C/C=C\c1ccccc1	[O-]/N=C/C=C\c1ccccc1	mol37364	O/N=C/C=Cc1ccccc1
5.09999990463257	QSARToolbox	1	0	O=N/C=[NH+]/O	O=N/C=N/O	mol37365	O=N/C=N/O
10.2700004577637	QSARToolbox	0	-1	O/N=C/c1cc(Cl)ccc1Cl	[O-]/N=C/c1cc(Cl)ccc1Cl	mol31602	O/N=C/c1cc(Cl)ccc1Cl
10.789999961853	QSARToolbox	0	-1	O/N=C/c1ccc(Br)cc1	[O-]/N=C/c1ccc(Br)cc1	mol31616	O/N=C/c1ccc(Br)cc1
10.3900003433228	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.6899995803833	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.6599998474121	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.960000038147	QSARToolbox	0	-1	O/N=C/c1ccc(F)cc1	[O-]/N=C/c1ccc(F)cc1	mol31521	O/N=C/c1ccc(F)cc1
10.2700004577637	QSARToolbox	0	-1	[NH+]#Cc1ccc(/C=N/[O-])cc1,N#Cc1ccc(/C=N/O)cc1	N#Cc1ccc(/C=N/[O-])cc1	mol31536	N#Cc1ccc(/C=N/O)cc1
10.5100002288818	QSARToolbox	0	-1	O/N=C/c1ccc(C(F)(F)F)cc1	[O-]/N=C/c1ccc(C(F)(F)F)cc1	mol31603	O/N=C/c1ccc(C(F)(F)F)cc1
9.43000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/C=N/[O-])c([N+](=O)[O-])c1	mol31621	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1
10.1499996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=N/O)c1	O=[N+]([O-])c1cccc(/C=N/[O-])c1	mol12624	O=[N+]([O-])c1cccc(/C=N/O)c1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.59999990463257	QSARToolbox	1	0	O/N=C/c1cccc[nH+]1,O/[NH+]=C/c1ccccn1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	mol13616	O/N=C/c1ccccn1
10.1800003051758	QSARToolbox	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.20000004768372	QSARToolbox	1	0	O/N=C/c1cccc[nH+]1,O/[NH+]=C/c1ccccn1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	mol13616	O/N=C/c1ccccn1
10.3199996948242	QSARToolbox	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94000005722046	QSARToolbox	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	mol3813	O/N=C/c1cccnc1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.8500003814697	QSARToolbox	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
4.55000019073486	QSARToolbox	1	0	O/N=C/c1cc[nH+]c2ccccc12,O/[NH+]=C/c1ccnc2ccccc12	O/N=C/c1ccnc2ccccc12,[O-]/N=C/c1cc[nH+]c2ccccc12	mol13778	O/N=C/c1ccnc2ccccc12
8.10000038146973	QSARToolbox	0	-1	O/N=C/c1ncccc1O,[O-]c1ccc[nH+]c1/C=N/O,[O-]c1cccnc1/C=[NH+]/O,[O-]/N=C/c1[nH+]cccc1O	[O-]c1cccnc1/C=N/O,[O-]/N=C/c1ncccc1O,[O-]/N=C/c1[nH+]cccc1[O-]	mol37366	O/N=C/c1ncccc1O
6.71000003814697	QSARToolbox	0	-1	O/N=N\[C@H](c1ccccc1)C(F)(F)F	[O-]/N=N\[C@H](c1ccccc1)C(F)(F)F	mol37367	O/N=N\C(c1ccccc1)C(F)(F)F
5.09999990463257	QSARToolbox	0	-1	O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1O	O=C([N-]c1ccccc1Cl)c1cc(Cl)cc(Br)c1O,O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1[O-]	mol37368	O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1O
4.3899998664856	QSARToolbox	-1	-2	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1O	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c([O-])c(O)c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C([O-])=C1[O-]	mol37369	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1O
3.50999999046326	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol37370	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
3.48000001907349	QSARToolbox	0	-1	O=Cc1cc([N+](=O)[O-])cc(Br)c1O	O=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	mol10288	O=Cc1cc([N+](=O)[O-])cc(Br)c1O
6.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C=Nc2[nH+]nc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=[NH+]c2nnc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=Nc2n[nH+]c(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1	mol37371	O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c(O)c([N+](=O)[O-])c1
4.46000003814697	QSARToolbox	0	-1	O=Cc1cc(Br)cc([N+](=O)[O-])c1O	O=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	mol10289	O=Cc1cc(Br)cc([N+](=O)[O-])c1O
4.51999998092651	QSARToolbox	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
11.4499998092651	QSARToolbox	0	-1	[O-]c1c(CN(C2CCCCC2)C2CCCCC2)ccc2ccc[nH+]c12,Oc1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12,[O-]c1c(C[NH+](C2CCCCC2)C2CCCCC2)ccc2cccnc12	[O-]c1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12	mol37372	Oc1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12
11.0699996948242	QSARToolbox	0	-1	[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c1O,Oc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(CN2CCCCC2)c(O)c1O	[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCC2)cc(CN2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1[O-],[O-]c1c(C[NH+]2CCCCC2)cc(CN2CCCCC2)c(O)c1[O-],[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O	mol37373	Oc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O
3.02999997138977	QSARToolbox	1	0	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c([O-])c2ccccc12,O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12	mol15434	O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12
11.960000038147	QSARToolbox	-1	-2	[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c(O)c1[O-],[O-]c1c(C[NH+]2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1[O-],[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1O,[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1O,[O-]c1c(C[NH+]2CCCCCC2)cc(CN2CCCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCCC2)cc(CN2CCCCCC2)c1O	[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1[O-],[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1[O-]	mol37374	Oc1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1O
6.34000015258789	QSARToolbox	2	1	Oc1c(C[NH+]2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O	Oc1c(CN2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O,[O-]c1c(C[NH+]2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O	mol37375	Oc1c(CN2CCCCCC2)ccc(CN2CCCCCC2)c1O
10.5900001525879	QSARToolbox	-1	-2	[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1O,[O-]c1c(C[NH+]2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1[O-],[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c(O)c1[O-],[O-]c1c(C[NH+]2CCOCC2)cc(CN2CCOCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCOCC2)cc(CN2CCOCC2)c1O	[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1[O-],[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c([O-])c1O,[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1[O-]	mol37376	Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12,O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12	O=[N+]([O-])c1cc(CN2CCOCC2)c([O-])c2ccccc12	mol15429	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
5.96999979019165	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
8.94999980926514	QSARToolbox	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.53000020980835	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
7.8600001335144	QSARToolbox	0	-1	[O-]c1c(Cl)cc(Cl)cc1/C=[NH+]/c1nnc(-c2ccccc2)s1,Oc1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1,[O-]c1c(Cl)cc(Cl)cc1/C=N/c1n[nH+]c(-c2ccccc2)s1,[O-]c1c(Cl)cc(Cl)cc1/C=N/c1[nH+]nc(-c2ccccc2)s1	[O-]c1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1	mol37378	Oc1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1
4.44000005722046	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
5.69999980926514	QSARToolbox	1	0	O=C1C=CC(=[NH+]c2cc(Cl)c(O)c(Cl)c2)C=C1	O=C1C=CC(=[NH+]c2cc(Cl)c([O-])c(Cl)c2)C=C1,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1	mol11756	O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1
8.69999980926514	QSARToolbox	0	-1	Oc1c(Cl)cccc1C=Nc1ccccc1,[O-]c1c(Cl)cccc1C=[NH+]c1ccccc1	[O-]c1c(Cl)cccc1C=Nc1ccccc1	mol37379	Oc1c(Cl)cccc1C=Nc1ccccc1
12.460000038147	QSARToolbox	-1	-2	[O-]c1c([O-])c(C[NH+]2CCCC2)c2ccccc2c1CN1CCCC1,[O-]c1c(O)c(CN2CCCC2)c2ccccc2c1CN1CCCC1	[O-]c1c([O-])c(CN2CCCC2)c2ccccc2c1CN1CCCC1	mol37380	Oc1c(O)c(CN2CCCC2)c2ccccc2c1CN1CCCC1
11.4799995422363	QSARToolbox	-1	-2	[O-]c1c(O)c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1,[O-]c1c([O-])c(C[NH+]2CCCCC2)c2ccccc2c1CN1CCCCC1	[O-]c1c([O-])c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1	mol37381	Oc1c(O)c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1
11.4099998474121	QSARToolbox	-1	-2	[O-]c1c([O-])c(C[NH+]2CCCCCC2)c2ccccc2c1CN1CCCCCC1,[O-]c1c(O)c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1	[O-]c1c([O-])c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1	mol37382	Oc1c(O)c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1
6.40000009536743	QSARToolbox	0	-1	Oc1c(O)c(Cl)c(O)c(O)c1Cl	[O-]c1c(O)c(Cl)c(O)c(O)c1Cl	mol37383	Oc1c(O)c(Cl)c(O)c(O)c1Cl
10.6599998474121	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([O-])c1/N=N/c1ccccc1,O=S(=O)([O-])c1ccc2c([O-])c(/[NH+]=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([O-])c(/N=[NH+]/c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol37384	O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1
6.1399998664856	QSARToolbox	-1	-2	O=C1C(Cl)=CC(=[NH+]c2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1Cl,O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)[O-])c(O)c3ccccc23)C=C1Cl,O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)O)c([O-])c3ccccc23)C=C1Cl	O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1Cl	mol37385	O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)O)c(O)c3ccccc23)C=C1Cl
8.69999980926514	QSARToolbox	-1	-2	O=C1C=CC(=Nc2cc(S(=O)(=O)O)c([O-])c3ccccc23)C=C1,O=C1C=CC(=Nc2cc(S(=O)(=O)[O-])c(O)c3ccccc23)C=C1,O=C1C=CC(=[NH+]c2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1	O=C1C=CC(=Nc2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1	mol37386	O=C1C=CC(=Nc2cc(S(=O)(=O)O)c(O)c3ccccc23)C=C1
2.89000010490417	QSARToolbox	0	-1	O=S(=O)([O-])c1cc(/[NH+]=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccn2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2cccc[nH+]2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccccn2)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2ccccn2)c([O-])c2ccccc12	mol37387	O=S(=O)(O)c1cc(/N=N\c2ccccn2)c(O)c2ccccc12
1.94000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
1.95000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.75	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
2.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O,O=[N+]([O-])c1cc([N+](=O)[O-])c2c[nH+][nH]c2c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1[O-],O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[n-]c2c1O	mol10048	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O
7.09999990463257	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)O)c(O)c2[n-]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[nH]c2c1[O-],O=S(=O)(O)c1cc(S(=O)(=O)O)c2cn[n-]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c[nH+][nH]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)c([O-])c2[nH]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[n-]c2c1O,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[nH]c2c1O	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[nH]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[n-]c2c1O,O=S(=O)([O-])c1cc(S(=O)(=O)O)c([O-])c2[n-]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[n-]c2c1[O-]	mol37388	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cn[nH]c2c1O
3.15000009536743	QSARToolbox	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol37389	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O
3.34999990463257	QSARToolbox	-1	-2	C[C@H]([Se][C@@H](C)C(=O)O)C(=O)[O-]	C[C@H]([Se][C@@H](C)C(=O)[O-])C(=O)[O-]	mol37390	C[C@H]([Se][C@@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)O	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)[O-]	mol37391	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)O
3.40000009536743	QSARToolbox	0	-1	CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O	CNC(=O)CNC(=O)CNC(=O)C[C@H]([N-]C(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)C[N-]C(C)=O)C(=O)O,CNC(=O)C[N-]C(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)C[N-]C(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)[O-],C[N-]C(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O	mol37392	CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O
7.80000019073486	QSARToolbox	0	-1	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37393	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
10.3999996185303	QSARToolbox	0	-1	CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	C[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,CNC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37394	CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
9.4399995803833	QSARToolbox	0	-1	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[O-])OCc1ccccc1,O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)[N-]CCO)OCc1ccccc1,O=C(C[C@H]([N-]C(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1	mol37395	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1
9.25	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	[NH-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37396	NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)CN)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)CN)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])CN)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)O	mol37397	CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)O,CNCC(=[OH+])N[C@@H](CC(C)C)C(=O)O,CNCC(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CNCC(=O)N[C@@H](CC(C)C)C(=O)O,C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	mol37398	CNCC(=O)N[C@@H](CC(C)C)C(=O)O
3.30999994277954	QSARToolbox	2	1	CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1	CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1	mol37399	CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1
2.94000005722046	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.96000003814697	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)N[C@@H](CC([NH-])=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1	mol37400	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
2.90000009536743	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O	O=C(O)C[C@H]([N-]C(=O)CNC(=O)c1ccccc1O)C(=O)O,O=C([O-])C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)C[N-]C(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)[O-],O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1[O-])C(=O)O	mol37401	O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O
4.09999990463257	QSARToolbox	0	-1	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C[N-]C(C)=O,CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)[N-]C(=O)CNC(C)=O,C[N-]C(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)C[N-]C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)CNC(=O)C[N-]C(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(C)=O	mol37402	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C(O)C[C@H]([N-]C(=O)c1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37403	O=C(O)C[C@H](NC(=O)c1ccccc1)C(=O)O
2.9300000667572	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O	O=C(O)C[C@H]([N-]C(=O)c1ccccc1O)C(=O)O,O=C([O-])C[C@H](NC(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)[O-],O=C(O)C[C@H](NC(=O)c1ccccc1[O-])C(=O)O	mol37404	O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O
2.09999990463257	QSARToolbox	2	1	Cc1ncc(CO)c(CN[C@@H](CC(O)=[OH+])C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(C[OH2+])c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(C[OH2+])c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(=O)O)C(O)=[OH+])c1O	Cc1ncc(C[OH2+])c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)[O-])C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)[O-])c1O	mol37405	Cc1ncc(CO)c(CN[C@@H](CC(=O)O)C(=O)O)c1O
4.21999979019165	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol37406	O=C(O)C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1
3.57999992370605	QSARToolbox	1	0	CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol37407	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
5.30000019073486	QSARToolbox	0	-1	O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O	O=C(C[N-]C(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-],O=C(CNC(=O)c1ccccc1)[N-][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	mol37408	O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
11.5100002288818	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-],[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O,[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-]	mol37409	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
11.8000001907349	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CCC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CCC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@@H](CCC([NH-])=O)C(=O)[O-])cc1	mol37410	Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1
12.9300003051758	QSARToolbox	-3	-4	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-]	mol37411	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37412	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
4.98999977111816	QSARToolbox	-1	-2	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37412	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
10.6000003814697	QSARToolbox	0	-1	NCCCC[C@H](NC=O)C(=O)O,[NH3+]CCCC[C@H](NC=O)C(=O)[O-]	NCCCC[C@H]([N-]C=O)C(=O)O,NCCCC[C@H](NC=O)C(=O)[O-]	mol37414	NCCCC[C@H](NC=O)C(=O)O
6.67000007629395	QSARToolbox	0	-1	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C([N-][C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C([N-]CCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C(NCCCC[N-]C(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C([N-]CCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O	mol37415	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
9.02000045776367	QSARToolbox	0	-1	O=CN[C@@H](CCCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-],O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	O=C[N-][C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-],O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-])C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O)C(=O)O	mol37416	O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
2.09999990463257	QSARToolbox	2	1	CSCC[C@H]([NH2+]Cc1ccccn1)C(O)=[OH+],CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)O,CSCC[C@H](NCc1cccc[nH+]1)C(O)=[OH+]	CSCC[C@H](NCc1ccccn1)C(O)=[OH+],CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)[O-],CSCC[C@H]([NH2+]Cc1ccccn1)C(=O)O,CSCC[C@H](NCc1cccc[nH+]1)C(=O)O	mol37417	CSCC[C@H](NCc1ccccn1)C(=O)O
7.46999979019165	QSARToolbox	0	-1	CC[C@H](C(=O)[O-])[C@H](CO)Cc1c[nH+]cn1C,CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C	CC[C@H](C(=O)[O-])[C@H](CO)Cc1cncn1C	mol14452	CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C
7.17999982833862	QSARToolbox	0	-1	COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	COC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,COC(=O)[C@H](C[O-])NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37418	COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
7.36999988555908	QSARToolbox	0	-1	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1,NC(=O)[C@H](C[O-])NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,[NH-]C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,NC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	mol37419	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
3.00999999046326	QSARToolbox	0	-1	C[NH2+][C@@H](CS(=O)(=O)O)C(=O)[O-],C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)O,CN[C@@H](CS(=O)(=O)O)C(=O)O	CN[C@@H](CS(=O)(=O)O)C(=O)[O-],C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],CN[C@@H](CS(=O)(=O)[O-])C(=O)O	mol37420	CN[C@@H](CS(=O)(=O)O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	C[C@@H]([S-])C(=[OH+])N[C@@H](CS)C(=O)O,C[C@@H]([S-])C(=O)N[C@@H](CS)C(O)=[OH+],C[C@@H](S)C(=O)N[C@@H](CS)C(=O)O,C[C@@H](S)C(=[OH+])N[C@@H](C[S-])C(=O)O,C[C@@H]([S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],C[C@@H](S)C(=O)N[C@@H](C[S-])C(O)=[OH+]	C[C@@H]([S-])C(=O)N[C@@H](CS)C(=O)O,C[C@@H](S)C(=O)N[C@@H](C[S-])C(=O)O,C[C@@H](S)C(=O)N[C@@H](CS)C(=O)[O-],C[C@@H]([S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],C[C@@H]([S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,C[C@@H](S)C(=O)[N-][C@@H](CS)C(=O)O	mol37421	CC(S)C(=O)N[C@@H](CS)C(=O)O
11.0500001907349	QSARToolbox	-2	-3	O=C([O-])[C@H](C[S-])NS(=O)(=O)c1ccccc1,O=C([O-])[C@H](CS)[N-]S(=O)(=O)c1ccccc1,O=C(O)[C@H](C[S-])[N-]S(=O)(=O)c1ccccc1	O=C([O-])[C@H](C[S-])[N-]S(=O)(=O)c1ccccc1	mol37422	O=C(O)[C@H](CS)NS(=O)(=O)c1ccccc1
2.71000003814697	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(O)=[OH+])C(=O)O,NCC(=O)N[C@@H](CSSC[C@H](NC(=[OH+])CN)C(=O)O)C(=O)O	NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O	mol37423	NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccc(Br)cc1)C(=O)O,CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)[O-]	mol37424	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O
3.76999998092651	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)O	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)[O-],CC(=O)[N-][C@@H](CSc1ccc(Cl)cc1)C(=O)O	mol37425	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccc(I)cc1)C(=O)O,CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)[O-]	mol37426	CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccccc1)C(=O)O,CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]	mol37427	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O
4.59999990463257	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.03999996185303	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.11999988555908	QSARToolbox	1	0	Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O	Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1[O-]	mol37428	Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O
6.23999977111816	QSARToolbox	1	0	CCCCCCCCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)OC,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])OC,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OC	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC	mol37429	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
6.34999990463257	QSARToolbox	0	-1	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CCCCCCCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O,CCCCCCCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol37430	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.03999996185303	QSARToolbox	2	1	NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(O)=[OH+],[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(O)=[OH+],NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+]	mol37431	NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.14000034332275	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.76999998092651	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.46999979019165	QSARToolbox	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C,COC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C,COC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])OC(C)(C)C	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	mol37432	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C
6.42000007629395	QSARToolbox	1	0	NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	mol8536	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
3.10999989509583	QSARToolbox	3	2	CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1	mol37433	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1
6.30000019073486	QSARToolbox	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O,COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=[OH+],COC(=[OH+])[C@H](Cc1c[nH]cn1)NC(C)=O	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	mol37434	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
5.59999990463257	QSARToolbox	-1	-2	CC(=O)N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	CC(=O)N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol37435	CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
6.94999980926514	QSARToolbox	-1	-2	CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	CC(=O)[N-][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	mol37436	CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
1.88999998569489	QSARToolbox	3	2	[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(O)=[OH+])CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1	[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1	mol37437	Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F	O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F,O=C(O)[C@H](Cc1ccc(O)cc1)[N-]C(=O)C(F)(F)F,O=C(O)[C@H](Cc1ccc([O-])cc1)NC(=O)C(F)(F)F	mol37438	O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F
8.14999961853027	QSARToolbox	0	-1	COc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1,COc1ccc(C[C@H](NC(=O)C[NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H]([N-]C(=O)CN)C(=O)O)cc1,COc1ccc(C[C@H](NC(=O)CN)C(=O)[O-])cc1	mol37439	COc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.15999984741211	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
2.9300000667572	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.63000011444092	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
4.13000011444092	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
10.0299997329712	QSARToolbox	0	-1	NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O	NC(=O)N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=O)[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,[NH-]C(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O,NC(=O)NNC(=O)[C@H](Cc1ccccc1)[N-]C=O	mol37440	NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O
8.38000011444092	QSARToolbox	0	-1	NC(=[SH+])N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=[SH+])NNC(=O)[C@H](Cc1ccccc1)[N-]C=O,NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O	NC(=S)N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=S)[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,NC(=S)NNC(=O)[C@H](Cc1ccccc1)[N-]C=O,NC(=[SH+])N[N-]C(=O)[C@H](Cc1ccccc1)[N-]C=O,[NH-]C(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O	mol37441	NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O
8.81999969482422	QSARToolbox	0	-1	O=CNNC(=O)[C@H](Cc1ccccc1)NC=O	O=CN[N-]C(=O)[C@H](Cc1ccccc1)NC=O,O=C[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,O=C[N-][C@@H](Cc1ccccc1)C(=O)NNC=O	mol37442	O=CNNC(=O)[C@H](Cc1ccccc1)NC=O
2.57999992370605	QSARToolbox	1	0	Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(O)=[OH+])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1[O-]	Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1[O-],Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1[O-]	mol37443	Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O
6.17999982833862	QSARToolbox	0	-1	O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1,O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)C(=O)[O-])c1ccccc1	O=C(N[C@@H](Cc1nc2ccccc2[n-]1)C(=O)O)c1ccccc1,O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)[O-])c1ccccc1,O=C([N-][C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1	mol37444	O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
2.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-],O=C(O)[C-](Cl)[C-](Cl)C(=O)O,O=C([O-])[C-](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)[O-]	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
3.35999989509583	QSARToolbox	0	-1	O=C(O)C[C@@H](Cl)[C@H](Cl)CC(=O)O	O=C([O-])C[C@@H](Cl)[C@H](Cl)CC(=O)O	mol37446	O=C(O)C[C@@H](Cl)[C@H](Cl)CC(=O)O
8.10000038146973	QSARToolbox	0	-1	CC[C@](C)(S)[C@H](N)C(=O)O,CC[C@](C)([S-])[C@H](N)C(O)=[OH+],CC[C@](C)([S-])[C@H]([NH3+])C(=O)O,CC[C@](C)(S)[C@H]([NH3+])C(=O)[O-]	CC[C@](C)(S)[C@H](N)C(=O)[O-],CC[C@](C)([S-])[C@H](N)C(=O)O,CC[C@](C)([S-])[C@H]([NH3+])C(=O)[O-]	mol37447	CCC(C)(S)[C@H](N)C(=O)O
1.54999995231628	QSARToolbox	1	0	N[C@H](C(O)=[OH+])[C@@H](O)C(F)(F)F,[NH3+][C@H](C(=O)O)[C@@H](O)C(F)(F)F,N[C@H](C(=O)O)[C@@H]([OH2+])C(F)(F)F	[NH3+][C@H](C(=O)[O-])[C@@H](O)C(F)(F)F,N[C@H](C(=O)O)[C@@H](O)C(F)(F)F	mol37448	N[C@H](C(=O)O)[C@@H](O)C(F)(F)F
2.11999988555908	QSARToolbox	1	0	NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)O	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	mol13110	NC(=O)[C@@H](O)[C@H](N)C(=O)O
3.03999996185303	QSARToolbox	0	-1	N[C@H](C(=O)O)[C@H](O)C(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)O	N[C@H](C(=O)O)[C@H](O)C(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol13135	N[C@H](C(=O)O)[C@H](O)C(=O)O
3.0699999332428	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol37449	CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
8.30000019073486	QSARToolbox	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.4300000667572	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O	mol37450	CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
2.64000010490417	QSARToolbox	1	0	CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(O)=[OH+])[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1	mol37451	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1
3.09999990463257	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O	mol37452	CC1(C)SC2C(C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O
8.10999965667725	QSARToolbox	1	0	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	NCCCC[C@@H]([NH3+])C(=O)N[O-],N[C@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@@H](N)C(=O)NO	mol31411	NCCCC[C@@H](N)C(=O)NO
7.98000001907349	QSARToolbox	2	1	NCCCC[C@@H]([NH3+])C(=[OH+])NO,[NH3+]CCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=[OH+])NO	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	mol31411	NCCCC[C@@H](N)C(=O)NO
9.35000038146973	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol37453	N[C@H](Cc1ccc(O)cc1)C(=O)NO
9.89999961853027	QSARToolbox	-1	-2	CC(=O)N[C@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@H](C(=O)[O-])C(C)(C)[S-]	mol694	CC(=O)N[C@H](C(=O)O)C(C)(C)S
10.3000001907349	QSARToolbox	-1	-2	CC[C@](C)(S)[C@H]([N-]C(C)=O)C(=O)O,CC[C@](C)(S)[C@H](NC(C)=O)C(=O)[O-],CC[C@](C)([S-])[C@H](NC(C)=O)C(=O)O	CC[C@](C)([S-])[C@H]([N-]C(C)=O)C(=O)O,CC[C@](C)([S-])[C@H](NC(C)=O)C(=O)[O-],CC[C@](C)(S)[C@H]([N-]C(C)=O)C(=O)[O-]	mol37454	CCC(C)(S)[C@H](NC(C)=O)C(=O)O
3.59999990463257	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)c1ccccc1	O=C([O-])[C@@H](O)[C@@H](O)c1ccccc1,O=C(O)[C@@H](O)[C@@H]([O-])c1ccccc1,O=C(O)[C@@H]([O-])[C@@H](O)c1ccccc1,O=C(O)[C-](O)[C@@H](O)c1ccccc1	mol37455	O=C(O)[C@@H](O)[C@@H](O)c1ccccc1
2.72000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	O=C(O)[C-](O)[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C(O)[C@@H]([O-])[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C-]1O,O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H]([O-])[C@H]1O,O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1[O-]	mol37456	O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
3.64000010490417	QSARToolbox	0	-1	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C-](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],CCOC(=O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)C(=O)O,CCOC(=O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])C(=O)O,CCOC(=O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	mol37457	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)c1ccccc1	O=C(O)[C@@H]([O-])[C@H](O)c1ccccc1,O=C([O-])[C@@H](O)[C@H](O)c1ccccc1,O=C(O)[C-](O)[C@H](O)c1ccccc1,O=C(O)[C@@H](O)[C@H]([O-])c1ccccc1	mol37458	O=C(O)[C@@H](O)[C@H](O)c1ccccc1
11.8999996185303	QSARToolbox	-1	-2	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)[O-]	[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H](O)CN)[N-]1,[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H]([O-])CN)N1,[NH-]C1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)CN)N1,NC[C@@H](O)[C@H]1[N-]C(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1NC(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1[N-]C(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
2.40000009536743	QSARToolbox	2	1	NC1=[NH+][C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
9.30000019073486	QSARToolbox	1	0	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)[O-],NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@H](O)[C@H](O)CO	O=C(O)[C@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)[C-](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@H](O)C[O-],O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@H]([O-])CO,O=C(O)[C@H]([O-])[C@H](O)[C@H](O)CO	mol37459	O=C(O)[C@H](O)[C@H](O)[C@H](O)CO
5.51000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H]([O-])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)C[O-])N1	mol37460	O=C(O)[C@@H]1CSC([C@H](O)[C@H](O)[C@H](O)CO)N1
2.05999994277954	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H]([OH2+])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)C[OH2+])N1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	mol37460	O=C(O)[C@@H]1CSC([C@H](O)[C@H](O)[C@H](O)CO)N1
2.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@H](O)CO,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-]	mol37461	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
1.75999999046326	QSARToolbox	1	0	O=C(CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(O)=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+],O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,O=C(O)C[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO	O=C([O-])C[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol37462	O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
2.72000002861023	QSARToolbox	1	0	O=C(O)CNCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,O=C(O)CNCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)C[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CNCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO,O=C(CNCC(O)=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+]	O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([O-])C[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol37463	O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
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8.80000019073486	QSARToolbox	-1	-2	O=C1O[C-]([C@H](O)CO)C(=O)C1=O,O=C1O[C@H]([C@H](O)C[O-])C(=O)C1=O,O=C1O[C@H]([C@H]([O-])CO)C(=O)C1=O	O=C1O[C-]([C@H]([O-])CO)C(=O)C1=O,O=C1O[C@H]([C@H]([O-])C[O-])C(=O)C1=O,O=C1O[C-]([C@H](O)C[O-])C(=O)C1=O	mol37475	O=C1O[C@H]([C@H](O)CO)C(=O)C1=O
9.32999992370606	QSARToolbox	0	-1	[O-][C@H](CO)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O,OC[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=[SH+])N[C@H]2O[C@@H]1[C@H](O)CO,[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O	[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@@H]1[C@H](O)CO,OC[C@@H](O)[C@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-],[O-][C@@H]1[C@H]2OC(=[SH+])N[C@H]2O[C@@H]1[C@H]([O-])CO,[O-]C[C@@H]([O-])[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O,[O-][C@H](CO)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	mol37476	OC[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
5.32000017166138	QSARToolbox	0	-1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([O-])CO)N1	mol37477	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@H](O)CO)N1
2.23000001907349	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)C[OH2+])N1,OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@H](O)CO)N1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	mol37478	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1
9.39999961853027	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1O,O=S(=O)([O-])c1cc2c[nH+][nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1c(O)c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[nH]c12,O=S(=O)(O)c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-]	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)[O-])c1O	mol10323	O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O
11.5	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCC[NH+]2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1	mol37480	O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1
11.1000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CC[NH+]2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1	mol37482	O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1
10.960000038147	QSARToolbox	0	-1	Oc1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2,[O-]c1c2cccc1COCC[NH+]1CCOCCOCCN(CCOCCOCC1)CCOC2	[O-]c1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2	mol37483	Oc1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2
10.1599998474121	QSARToolbox	0	-1	[O-]c1c2cccc1COCC[NH2+]CCOCCOCCNCCOC2,Oc1c2cccc1COCCNCCOCCOCCNCCOC2	[O-]c1c2cccc1COCCNCCOCCOCCNCCOC2	mol37484	Oc1c2cccc1COCCNCCOCCOCCNCCOC2
6.80000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37485	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
6.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOCCOCCOC2	mol37486	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOCCOC2
6.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37487	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
10.5	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOCCOCCOC2	mol37488	Oc1c2cccc1COCCOCCOCCOCCOCCOC2
10.3999996185303	QSARToolbox	0	-1	O=C1OC(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21	O=C1OC(c2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21	mol37489	O=C1OC(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21
6.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOCCOC2	mol37490	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOC2
7.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37491	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
10.6000003814697	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOCCOC2	mol37492	Oc1c2cccc1COCCOCCOCCOCCOC2
6.80000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOC2	mol37493	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOC2
7.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37494	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1
10.8000001907349	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOC2	mol37495	Oc1c2cccc1COCCOCCOCCOC2
7.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1	mol37496	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOC3)c([N+](=O)[O-])c1
10.3000001907349	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
13.0	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
6.57999992370606	QSARToolbox	-4	-5	O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2	O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2	mol37497	O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
10.6999998092651	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2	mol37498	Oc1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2
10.8000001907349	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCOCCO2	mol37499	Oc1c2cccc1OCCOCCOCCOCCOCCOCCO2
10.8999996185303	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCO2	mol37500	Oc1c2cccc1OCCOCCOCCOCCOCCO2
10.8500003814697	QSARToolbox	-1	-2	[O-]c1c2ccccc2c(O)c2cccc(N3CCOCC3)c12,[O-]c1c2ccccc2c([O-])c2c([NH+]3CCOCC3)cccc12,[O-]c1c2ccccc2c(O)c2c(N3CCOCC3)cccc12	[O-]c1c2ccccc2c([O-])c2c(N3CCOCC3)cccc12	mol37501	Oc1c2ccccc2c(O)c2c(N3CCOCC3)cccc12
7.92000007629395	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c(O)c2c1,O=S(=O)(O)c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
6.6399998664856	QSARToolbox	0	-1	Oc1cc(I)c(I)c(I)c1	[O-]c1cc(I)c(I)c(I)c1	mol37502	Oc1cc(I)c(I)c(I)c1
4.59999990463257	QSARToolbox	0	-1	O=c1cc(O)cc(O)[nH]1	O=c1cc(O)cc([O-])[nH]1,O=c1cc(O)cc(O)[n-]1,O=c1cc([O-])cc(O)[nH]1	mol9362	O=c1cc(O)cc(O)[nH]1
9.0	QSARToolbox	-1	-2	O=c1cc(O)cc([O-])[nH]1,O=c1cc(O)cc(O)[n-]1,O=c1cc([O-])cc(O)[nH]1	O=c1cc(O)cc([O-])[n-]1,O=c1cc([O-])cc(O)[n-]1,O=c1cc([O-])cc([O-])[nH]1	mol9362	O=c1cc(O)cc(O)[nH]1
9.64999961853027	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc([O-])cc2c[nH+][nH]c12,O=S(=O)(O)c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[nH]c12,O=S(=O)([O-])c1cc(O)cc2cn[nH]c12	O=S(=O)([O-])c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[n-]c12,O=S(=O)([O-])c1cc([O-])cc2cn[nH]c12	mol10319	O=S(=O)(O)c1cc(O)cc2cn[nH]c12
9.13000011444092	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43,O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc([O-])c4ccc1c2c43	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34	mol37503	O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
6.59999990463257	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43,O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc([O-])c4ccc1c2c43	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34	mol37503	O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
11.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(C=[NH+]c2ccc(Br)cc2)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12	mol37504	O=S(=O)(O)c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12
8.19999980926514	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(C=[NH+]c2ccc(Br)cc2)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12	mol37504	O=S(=O)(O)c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12
8.85000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(O)cc2[n-]ncc12,O=S(=O)(O)c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH][nH+]cc12,O=S(=O)([O-])c1cc(O)cc2[nH]ncc12	O=S(=O)(O)c1cc([O-])cc2[n-]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc(O)cc2[n-]ncc12	mol10314	O=S(=O)(O)c1cc(O)cc2[nH]ncc12
1.79999995231628	QSARToolbox	0	-1	""	""	mol37505	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O
2.33999991416931	QSARToolbox	-1	-2	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O	O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O	mol37506	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O
8.10000038146973	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2cn[nH]c2c1,O=S(=O)(O)c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2c[nH+][nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[nH]c2c1	O=S(=O)([O-])c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2cn[nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[n-]c2c1	mol10317	O=S(=O)(O)c1cc(O)c2cn[nH]c2c1
0.25	QSARToolbox	0	-1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1[nH+]ccs1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1[nH+]ccs1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1nccs1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1nccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1nccs1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1nccs1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1nccs1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1nccs1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1nccs1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1nccs1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1nccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1nccs1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1	mol37507	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1
8.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c2[nH]ncc2c1,O=S(=O)(O)c1cc(O)c2[n-]ncc2c1,O=S(=O)([O-])c1cc([O-])c2[nH][nH+]cc2c1,O=S(=O)([O-])c1cc(O)c2[nH]ncc2c1	O=S(=O)(O)c1cc([O-])c2[n-]ncc2c1,O=S(=O)([O-])c1cc(O)c2[n-]ncc2c1,O=S(=O)([O-])c1cc([O-])c2[nH]ncc2c1	mol10316	O=S(=O)(O)c1cc(O)c2[nH]ncc2c1
11.3999996185303	QSARToolbox	-2	-3	O=S(=O)([O-])c1cccc2cc([O-])c(O)cc12,O=S(=O)(O)c1cccc2cc([O-])c([O-])cc12,O=S(=O)([O-])c1cccc2cc(O)c([O-])cc12	O=S(=O)([O-])c1cccc2cc([O-])c([O-])cc12	mol37508	O=S(=O)(O)c1cccc2cc(O)c(O)cc12
8.44999980926514	QSARToolbox	-1	-2	O=C(CC(=O)c1cc2ccccc2cc1[O-])c1ccco1,O=C([CH-]C(=O)c1cc2ccccc2cc1O)c1ccco1	O=C([CH-]C(=O)c1cc2ccccc2cc1[O-])c1ccco1	mol37509	O=C(CC(=O)c1cc2ccccc2cc1O)c1ccco1
3.90000009536743	QSARToolbox	1	0	[O-]c1cc2ccc[nH+]c2c2ccc[nH+]c12,Oc1cc2cccnc2c2ccc[nH+]c12,Oc1cc2ccc[nH+]c2c2cccnc12	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
9.60000038146973	QSARToolbox	-1	-2	[O-]c1ccc(Br)cc1C=Nc1ccccc1O,[O-]c1ccc(Br)cc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1N=Cc1cc(Br)ccc1O	[O-]c1ccc(Br)cc1C=Nc1ccccc1[O-]	mol37510	Oc1ccc(Br)cc1C=Nc1ccccc1O
7.55000019073486	QSARToolbox	0	-1	O=C(Oc1ccccc1)c1ccc(O)cc1O	O=C(Oc1ccccc1)c1ccc([O-])cc1O,O=C(Oc1ccccc1)c1ccc(O)cc1[O-]	mol30723	O=C(Oc1ccccc1)c1ccc(O)cc1O
10.539999961853	QSARToolbox	-2	-3	[O-]c1ccc(C=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc(C=Nc2ccccc2O)c([O-])c1,[O-]c1ccc(C=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1C=Nc1ccccc1[O-]	[O-]c1ccc(C=Nc2ccccc2[O-])c([O-])c1	mol11858	Oc1ccc(C=Nc2ccccc2O)c(O)c1
9.47000026702881	QSARToolbox	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])cc2)N1,O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)[N-]1,O=C1C[N-]C(=O)[C@H](Cc2ccc(O)cc2)N1	mol37512	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1
6.42999982833862	QSARToolbox	-1	-2	O=C(Nc1nnn[nH]1)c1cc(Cl)ccc1[O-],O=C(Nc1nnn[n-]1)c1cc(Cl)ccc1O,O=C([N-]c1nnn[nH]1)c1cc(Cl)ccc1O	O=C([N-]c1nnn[nH]1)c1cc(Cl)ccc1[O-],O=C([N-]c1nnn[n-]1)c1cc(Cl)ccc1O,O=C(Nc1nnn[n-]1)c1cc(Cl)ccc1[O-]	mol37513	O=C(Nc1nnn[nH]1)c1cc(Cl)ccc1O
9.60000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1C=Nc1ccccc1,[O-]c1ccc(Cl)cc1C=[NH+]c1ccccc1	[O-]c1ccc(Cl)cc1C=Nc1ccccc1	mol37514	Oc1ccc(Cl)cc1C=Nc1ccccc1
9.6899995803833	QSARToolbox	-1	-2	[O-]c1ccc(Cl)cc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1C=[NH+]c1ccccc1[O-]	[O-]c1ccc(Cl)cc1C=Nc1ccccc1[O-]	mol37515	Oc1ccc(Cl)cc1C=Nc1ccccc1O
8.30000019073486	QSARToolbox	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
11.7600002288818	QSARToolbox	0	-1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	[O-]c1ccc(Cl)cc1CN1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
6.67999982833862	QSARToolbox	1	0	Oc1ccc(Cl)cc1C[NH+]1CCOCC1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
9.96000003814697	QSARToolbox	0	-1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	[O-]c1ccc(Cl)cc1CN1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
11.3100004196167	QSARToolbox	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	[O-]c1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
7.40000009536743	QSARToolbox	-1	-2	O=C1C(Br)=CC(=[NH+]c2ccc([O-])cc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=Nc2ccc([O-])cc2S(=O)(=O)O)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])cc2S(=O)(=O)[O-])C=C1Br	mol37516	O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)O)C=C1Br
8.07999992370606	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,O=[N+]([O-])c1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12104	O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
7.30000019073486	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc([NH+]=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(N=[NH+]c3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1	mol12114	O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1
7.19999980926514	QSARToolbox	0	-1	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2nc3ccccc3s2)c2ccc[nH+]c12,[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c2cccnc12	[O-]c1ccc(N=Nc2nc3ccccc3s2)c2cccnc12	mol32347	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12
8.75	QSARToolbox	0	-1	[O-]c1ccc(N=CC=CC=C[NH2+]c2ccc(O)cc2)cc1,[O-]c1ccc([NH+]=CC=CC=C[NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(NC=CC=CC=[NH+]c2ccc(O)cc2)cc1,Oc1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1,[O-]c1ccc([NH+]=CC=CC=CNc2ccc(O)cc2)cc1,[O-]c1ccc([NH2+]C=CC=CC=Nc2ccc(O)cc2)cc1	[O-]c1ccc(NC=CC=CC=[NH+]c2ccc([O-])cc2)cc1,[O-]c1ccc(NC=CC=CC=Nc2ccc(O)cc2)cc1,[O-]c1ccc(N=CC=CC=C[NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1	mol37517	Oc1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1
7.11999988555908	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1[NH2+]c1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc(O)ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc(O)ccc1Nc1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1Nc1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1	O=S(=O)([O-])c1cc(O)ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1Nc1cc(Br)c(O)c(Br)c1	mol37518	O=S(=O)(O)c1cc(O)ccc1Nc1cc(Br)c(O)c(Br)c1
7.0	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2cc(Br)c(O)c(Br)c2)cc1,Oc1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1,[O-]c1c(Br)cc([NH2+]c2ccc(O)cc2)cc1Br	[O-]c1c(Br)cc(Nc2ccc(O)cc2)cc1Br,[O-]c1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1,[O-]c1ccc([NH2+]c2cc(Br)c([O-])c(Br)c2)cc1	mol37519	Oc1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1
7.01000022888184	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c(O)c(Br)c2)ccc1[O-],O=S(=O)(O)c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1O,O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1O,O=S(=O)(O)c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1O,O=S(=O)(O)c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1[O-]	O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)(O)c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1O	mol37520	O=S(=O)(O)c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1O
7.0	QSARToolbox	0	-1	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1,[O-]c1c(Cl)cc([NH2+]c2ccc(O)cc2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c(O)c(Cl)c2)cc1	[O-]c1c(Cl)cc(Nc2ccc(O)cc2)cc1Cl,[O-]c1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2cc(Cl)c([O-])c(Cl)c2)cc1	mol37521	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1
7.05000019073486	QSARToolbox	0	-1	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl,[O-]c1c(Cl)cc([NH2+]c2ccc(O)c(Cl)c2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c(O)c(Cl)c2)cc1Cl	[O-]c1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl,[O-]c1c(Cl)cc(Nc2ccc(O)c(Cl)c2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c([O-])c(Cl)c2)cc1Cl	mol37522	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl
8.52000045776367	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1Br,[O-]c1ccc([NH2+]c2ccc(O)c(Br)c2)cc1,Oc1ccc(Nc2ccc(O)c(Br)c2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])c(Br)c2)cc1,[O-]c1ccc(Nc2ccc(O)c(Br)c2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1Br	mol37523	Oc1ccc(Nc2ccc(O)c(Br)c2)cc1
8.4399995803833	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1Cl,Oc1ccc(Nc2ccc(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2ccc(O)c(Cl)c2)cc1	[O-]c1ccc(Nc2ccc(O)cc2)cc1Cl,[O-]c1ccc(Nc2ccc(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2ccc([O-])c(Cl)c2)cc1	mol37524	Oc1ccc(Nc2ccc(O)c(Cl)c2)cc1
8.96000003814697	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2Br)cc1,[O-]c1ccc([NH2+]c2ccc(O)cc2)c(Br)c1,Oc1ccc(Nc2ccc(O)cc2Br)cc1	[O-]c1ccc(Nc2ccc(O)cc2Br)cc1,[O-]c1ccc(Nc2ccc(O)cc2)c(Br)c1,[O-]c1ccc([NH2+]c2ccc([O-])cc2Br)cc1	mol37525	Oc1ccc(Nc2ccc(O)cc2Br)cc1
10.9200000762939	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc([NH2+]c3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc(O)cc3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21	mol37526	O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21
6.31899976730347	QSARToolbox	0	-1	[O-]c1ccc(Nc2[nH]nn[nH+]2)cc1,[O-]c1ccc(Nc2nn[nH+][nH]2)cc1,Oc1ccc(Nc2nnn[nH]2)cc1,[O-]c1ccc([NH2+]c2nnn[nH]2)cc1,[O-]c1ccc(Nc2n[nH+]n[nH]2)cc1	Oc1ccc(Nc2nnn[n-]2)cc1,[O-]c1ccc(Nc2nnn[nH]2)cc1,Oc1ccc([N-]c2nnn[nH]2)cc1	mol37527	Oc1ccc(Nc2nnn[nH]2)cc1
13.3000001907349	QSARToolbox	-2	-3	O=C(/C=C([O-])/C=C/c1ccc([O-])cc1)/C=C/c1ccc(O)cc1,O=C(/C=C(O)/C=C/c1ccc([O-])cc1)/C=C/c1ccc([O-])cc1,O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc([O-])cc1	O=C(/C=C([O-])/C=C/c1ccc([O-])cc1)/C=C/c1ccc([O-])cc1	mol37528	O=C(C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
10.460000038147	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol37529	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
7.40000009536743	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc(/[NH+]=N/c3ccc(Cl)cc3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(/N=N/c3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(/N=[NH+]/c3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(/N=N/c3ccc(Cl)cc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(/N=N/c3ccc(Cl)cc3)c2c1	mol37530	O=S(=O)(O)c1ccc2c(O)ccc(/N=N/c3ccc(Cl)cc3)c2c1
7.80999994277954	QSARToolbox	-1	-2	N#Cc1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,[NH+]#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,N#Cc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	N#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol37531	N#Cc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
10.3999996185303	QSARToolbox	-1	-2	[O-]c1ccc(/[NH+]=N/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2,[O-]c1ccc(/N=[NH+]/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,Oc1ccc(/N=N/c2ccc3c(c2)[cH-]c2ccccc23)c(O)c1,[O-]c1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c(O)c1	[O-]c1ccc(/N=N/c2ccc3c(c2)[cH-]c2ccccc23)c(O)c1,[O-]c1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccc2c(c1)[cH-]c1ccccc12	mol37532	Oc1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c(O)c1
7.48999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc(/[NH+]=N/c3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(/N=[NH+]/c3cccc(Cl)c3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(/N=N/c3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(/N=N/c3cccc(Cl)c3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(/N=N/c3cccc(Cl)c3)c2c1	mol37533	O=S(=O)(O)c1ccc2c(O)ccc(/N=N/c3cccc(Cl)c3)c2c1
7.46999979019165	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol37534	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
5.40999984741211	QSARToolbox	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
2.75999999046326	QSARToolbox	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
7.59999990463257	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2cn[nH]c12,O=S(=O)(O)c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2c[nH+][nH]c12,O=S(=O)(O)c1ccc([O-])c2cn[nH]c12	O=S(=O)(O)c1ccc([O-])c2cn[n-]c12,O=S(=O)([O-])c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2cn[nH]c12	mol10318	O=S(=O)(O)c1ccc(O)c2cn[nH]c12
7.19999980926514	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c2c(S(=O)(=O)[O-])cccc12,O=[N+]([O-])c1ccc([O-])c2c(S(=O)(=O)O)cccc12	O=[N+]([O-])c1ccc([O-])c2c(S(=O)(=O)[O-])cccc12	mol37535	O=[N+]([O-])c1ccc(O)c2c(S(=O)(=O)O)cccc12
7.59999990463257	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc([O-])c2[nH][nH+]cc12,O=S(=O)([O-])c1ccc(O)c2[nH]ncc12,O=S(=O)(O)c1ccc([O-])c2[nH]ncc12,O=S(=O)(O)c1ccc(O)c2[n-]ncc12	O=S(=O)(O)c1ccc([O-])c2[n-]ncc12,O=S(=O)([O-])c1ccc([O-])c2[nH]ncc12,O=S(=O)([O-])c1ccc(O)c2[n-]ncc12	mol10315	O=S(=O)(O)c1ccc(O)c2[nH]ncc12
10.3299999237061	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc(O)cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc([O-])cc2)cc1	mol37536	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc(O)cc2)cc1
8.60000038146973	QSARToolbox	0	-1	[O-]c1ccc(-c2[nH+]c3ccccc3s2)cc1,Oc1ccc(-c2nc3ccccc3s2)cc1	[O-]c1ccc(-c2nc3ccccc3s2)cc1	mol37537	Oc1ccc(-c2nc3ccccc3s2)cc1
4.28000020980835	QSARToolbox	0	-1	[O-]c1ccc(-c2nn[nH+][nH]2)cc1,Oc1ccc(-c2nnn[nH]2)cc1,[O-]c1ccc(-c2[nH]nn[nH+]2)cc1,[O-]c1ccc(-c2n[nH+]n[nH]2)cc1	[O-]c1ccc(-c2nnn[nH]2)cc1,Oc1ccc(-c2nnn[n-]2)cc1	mol12766	Oc1ccc(-c2nnn[nH]2)cc1
8.01000022888184	QSARToolbox	-1	-2	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
7.82000017166138	QSARToolbox	-1	-2	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
7.36999988555908	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
7.67999982833862	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
8.19999980926514	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)cc1O)c1ccc([O-])cc1,O=C(/C=C/c1ccc([O-])cc1O)c1ccc(O)cc1,O=C(/C=C/c1ccc(O)cc1[O-])c1ccc(O)cc1	O=C(/C=C/c1ccc([O-])cc1O)c1ccc([O-])cc1,O=C(/C=C/c1ccc(O)cc1[O-])c1ccc([O-])cc1,O=C(/C=C/c1ccc([O-])cc1[O-])c1ccc(O)cc1	mol37538	O=C(/C=C/c1ccc(O)cc1O)c1ccc(O)cc1
9.0	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccccc1C(O)(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C([O-])(c1ccc(O)cc1)c1ccc(O)cc1	O=S(=O)([O-])c1ccccc1C([O-])(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc([O-])cc1,O=S(=O)([O-])c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C([O-])(c1ccc([O-])cc1)c1ccc(O)cc1	mol37539	O=S(=O)(O)c1ccccc1C(O)(c1ccc(O)cc1)c1ccc(O)cc1
5.94999980926514	QSARToolbox	-1	-2	O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br,O=C1C=C/C(=C(/c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1Br	O=C1C=C/C(=C(/c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol37540	O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1Br
7.0	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol37541	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
8.78999996185303	QSARToolbox	0	-1	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])ccc21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)ccc21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	mol37542	O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21
5.5	QSARToolbox	1	0	Oc1ccc([C@@H]2[NH2+]CCS2)cc1	[O-]c1ccc([C@@H]2[NH2+]CCS2)cc1,Oc1ccc([C@@H]2NCCS2)cc1	mol12836	Oc1ccc(C2NCCS2)cc1
7.92999982833862	QSARToolbox	0	-1	[O-]c1ccc(C=[NH+]CC[NH+]=Cc2ccc([O-])cc2)cc1,Oc1ccc(C=NCCN=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=NCC[NH+]=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=[NH+]CCN=Cc2ccc(O)cc2)cc1	[O-]c1ccc(C=NCCN=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=NCC[NH+]=Cc2ccc([O-])cc2)cc1	mol37543	Oc1ccc(C=NCCN=Cc2ccc(O)cc2)cc1
7.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccccc1[NH+]=Cc1ccc([O-])cc1,O=C(O)c1ccccc1N=Cc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Cc1ccc(O)cc1	O=C([O-])c1ccccc1[NH+]=Cc1ccc([O-])cc1,O=C([O-])c1ccccc1N=Cc1ccc(O)cc1,O=C(O)c1ccccc1N=Cc1ccc([O-])cc1	mol37544	O=C(O)c1ccccc1N=Cc1ccc(O)cc1
3.26999998092651	QSARToolbox	1	0	Oc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
5.69999980926514	QSARToolbox	0	-1	O=C1C(Br)=CC(=Nc2ccc(O)cc2)C=C1Br,O=C1C(Br)=CC(=[NH+]c2ccc([O-])cc2)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])cc2)C=C1Br	mol37545	O=C1C(Br)=CC(=Nc2ccc(O)cc2)C=C1Br
7.0	QSARToolbox	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1Cl,O=C1C=CC(=Nc2ccc(O)cc2)C=C1Cl	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1Cl	mol37546	O=C1C=CC(=Nc2ccc(O)cc2)C=C1Cl
4.92999982833862	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1cc(Cl)ccc1N=Nc1ccc(O)cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1cc(Cl)ccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1ccc([O-])cc1	O=C([O-])c1cc(Cl)ccc1N=Nc1ccc(O)cc1,O=C(O)c1cc(Cl)ccc1N=Nc1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=Nc1ccc([O-])cc1	mol37547	O=C(O)c1cc(Cl)ccc1N=Nc1ccc(O)cc1
4.65000009536743	QSARToolbox	1	0	Oc1ccc(N=Nc2cc[nH+]cc2)cc1,Oc1ccc(N=[NH+]c2ccncc2)cc1,Oc1ccc([NH+]=Nc2ccncc2)cc1,[O-]c1ccc(N=[NH+]c2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=Nc2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=[NH+]c2ccncc2)cc1	Oc1ccc(N=Nc2ccncc2)cc1,[O-]c1ccc(N=Nc2cc[nH+]cc2)cc1,[O-]c1ccc(N=[NH+]c2ccncc2)cc1,[O-]c1ccc([NH+]=Nc2ccncc2)cc1	mol32517	Oc1ccc(N=Nc2ccncc2)cc1
9.4399995803833	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]	mol37549	O=C(/C=C/c1ccc(O)cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]
9.4399995803833	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol37550	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1Cl	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1Cl	mol37551	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1Cl
9.3100004196167	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol37552	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
9.64000034332275	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccccc1	O=C(/C=C/c1ccc([O-])cc1)Oc1ccccc1	mol37553	O=C(/C=C/c1ccc(O)cc1)Oc1ccccc1
8.19999980926514	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccc(F)cc1	O=C(/C=C/c1ccc([O-])cc1)c1ccc(F)cc1	mol37554	O=C(/C=C/c1ccc(O)cc1)c1ccc(F)cc1
7.5	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc([O-])cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O)cc1O	mol37555	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
8.28999996185303	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	O=C(/C=C/c1ccc([O-])cc1)c1ccccc1	mol30700	O=C(/C=C/c1ccc(O)cc1)c1ccccc1
12.6999998092651	QSARToolbox	-1	-2	O=C(/C=C/c1ccccc1)/C=C(O)\C=C\c1ccc([O-])cc1,O=C(/C=C/c1ccccc1)/C=C([O-])\C=C\c1ccc(O)cc1	O=C(/C=C/c1ccccc1)/C=C([O-])\C=C\c1ccc([O-])cc1	mol37556	O=C(C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccccc1
9.89999961853027	QSARToolbox	0	-1	O=C(/C=C/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C(/C=C/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol37557	O=C(/C=C/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])/C=C/c1ccc(O)cc1	O=[N+]([O-])/C=C/c1ccc([O-])cc1	mol12701	O=[N+]([O-])/C=C/c1ccc(O)cc1
7.6399998664856	QSARToolbox	0	-1	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	O=S(=O)(/C=C/c1ccc([O-])cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol31876	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc(O)cc2)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c1	mol37558	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc(O)cc2)c1
7.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)cc1[N+](=O)[O-]	mol37559	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1[N+](=O)[O-]
7.82000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)cc1	mol37560	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1
7.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c(Cl)c1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c(Cl)c1	mol37561	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c(Cl)c1
7.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c([N+](=O)[O-])c1	mol37562	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
9.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol30773	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
9.15999984741211	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc(O)cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/[NH+]=C/c2ccc([O-])cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc([O-])cc2)cc1	mol37563	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc(O)cc2)cc1
7.1100001335144	QSARToolbox	0	-1	O=C1C=C/C(=[NH+]\c2ccc([O-])cc2)C=C1Br,O=C1C=C/C(=N\c2ccc(O)cc2)C=C1Br	O=C1C=C/C(=N\c2ccc([O-])cc2)C=C1Br	mol37564	O=C1C=C/C(=N\c2ccc(O)cc2)C=C1Br
7.82000017166138	QSARToolbox	0	-1	O=C1C=C/C(=N\c2ccc(O)cc2)C(Br)=C1,O=C1C=C/C(=[NH+]\c2ccc([O-])cc2)C(Br)=C1	O=C1C=C/C(=N\c2ccc([O-])cc2)C(Br)=C1	mol37565	O=C1C=C/C(=N\c2ccc(O)cc2)C(Br)=C1
8.8100004196167	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol37566	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(O)cc2)cc1
8.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30781	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1
3.9300000667572	QSARToolbox	1	0	O=C([O-])c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C(O)c1c(Cl)cccc1/[NH+]=N/c1ccc(O)cc1,OC(=[OH+])c1c(Cl)cccc1/N=N/c1ccc(O)cc1	O=C(O)c1c(Cl)cccc1/[NH+]=N/c1ccc([O-])cc1,O=C(O)c1c(Cl)cccc1/N=N/c1ccc(O)cc1,O=C([O-])c1c(Cl)cccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/N=[NH+]/c1ccc([O-])cc1,O=C([O-])c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1c(Cl)cccc1/[NH+]=N/c1ccc(O)cc1	mol37567	O=C(O)c1c(Cl)cccc1/N=N/c1ccc(O)cc1
7.8600001335144	QSARToolbox	-1	-2	O=S(=O)([O-])c1cccc2c(/[NH+]=N/c3ccc([O-])cc3)cccc12,O=S(=O)([O-])c1cccc2c(/N=N/c3ccc(O)cc3)cccc12,O=S(=O)(O)c1cccc2c(/N=N/c3ccc([O-])cc3)cccc12,O=S(=O)([O-])c1cccc2c(/N=[NH+]/c3ccc([O-])cc3)cccc12	O=S(=O)([O-])c1cccc2c(/N=N/c3ccc([O-])cc3)cccc12	mol37568	O=S(=O)(O)c1cccc2c(/N=N/c3ccc(O)cc3)cccc12
8.19999980926514	QSARToolbox	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
3.66000008583069	QSARToolbox	1	0	O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=N/c1ccc([O-])cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1	mol3393	O=C(O)c1ccccc1/N=N/c1ccc(O)cc1
7.09999990463257	QSARToolbox	-1	-2	O=C1C(Br)=CC(=C(c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=C(c2ccc([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br	O=C1C(Br)=CC(=C(c2ccc([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol37569	O=C1C(Br)=CC(=C(c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br
5.59000015258789	QSARToolbox	-1	-2	O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccc1O,O=C(Nc1nnn[nH]1)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]c1nnn[nH]1)c1cc([N+](=O)[O-])ccc1O	O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]c1nnn[n-]1)c1cc([N+](=O)[O-])ccc1O,O=C([N-]c1nnn[nH]1)c1cc([N+](=O)[O-])ccc1[O-]	mol37570	O=C(Nc1nnn[nH]1)c1cc([N+](=O)[O-])ccc1O
5.88000011444092	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
5.78999996185303	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
5.76999998092651	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
8.06999969482422	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1	O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1	mol37571	O=S(=O)(O)c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1
10.6999998092651	QSARToolbox	-3	-4	O=S(=O)([O-])c1ccc([O-])c(CNCC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)O)ccc2[O-])c1	O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2[O-])c1	mol37572	O=S(=O)(O)c1ccc(O)c(CNCCNCc2cc(S(=O)(=O)O)ccc2O)c1
7.05000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([CH-]S(=O)(=O)O)c1,O=[N+]([O-])c1ccc([O-])c(CS(=O)(=O)O)c1,O=[N+]([O-])c1ccc(O)c(CS(=O)(=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([CH-]S(=O)(=O)O)c1,O=[N+]([O-])c1ccc([O-])c(CS(=O)(=O)[O-])c1,O=[N+]([O-])c1ccc(O)c([CH-]S(=O)(=O)[O-])c1	mol37573	O=[N+]([O-])c1ccc(O)c(CS(=O)(=O)O)c1
6.07000017166138	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(Cl)c1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])c(Cl)c1	mol37574	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(Cl)c1
11.1000003814697	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(O)c2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c([O-])c2)cc1	mol37575	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1	mol37576	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1
7.63000011444092	QSARToolbox	0	-1	[O-]c1cc(/N=[NH+]/c2ccccc2)ccc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1O,Oc1ccc(/N=N/c2ccccc2)cc1O,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1O,[O-]c1cc(/[NH+]=N/c2ccccc2)ccc1O	[O-]c1ccc(/N=N/c2ccccc2)cc1O,[O-]c1cc(/N=N/c2ccccc2)ccc1O,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1[O-]	mol37577	Oc1ccc(/N=N/c2ccccc2)cc1O
6.07000017166138	QSARToolbox	-1	-2	O=C1C(Br)=CC(=[NH+]c2ccc([O-])c(S(=O)(=O)[O-])c2)C=C1Br,O=C1C(Br)=CC(=Nc2ccc([O-])c(S(=O)(=O)O)c2)C=C1Br,O=C1C(Br)=CC(=Nc2ccc(O)c(S(=O)(=O)[O-])c2)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])c(S(=O)(=O)[O-])c2)C=C1Br	mol37578	O=C1C(Br)=CC(=Nc2ccc(O)c(S(=O)(=O)O)c2)C=C1Br
3.20000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])n1,O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])[nH+]1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])n1	mol37579	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])n1
6.46000003814697	QSARToolbox	0	-1	O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O	O=C1C=C(c2c([O-])ccc3ccccc23)c2cc(O)ccc2C1=O,O=C1C=C(c2c(O)ccc3ccccc23)c2cc([O-])ccc2C1=O	mol37580	O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O
1.79999995231628	QSARToolbox	1	0	Oc1ccc2c(c1)Nc1ccccc1[NH2+]2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1[NH2+]2,Oc1ccc2c(c1)[NH2+]c1ccccc1N2	Oc1ccc2c(c1)Nc1ccccc1N2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1N2,[O-]c1ccc2c(c1)Nc1ccccc1[NH2+]2	mol15810	Oc1ccc2c(c1)Nc1ccccc1N2
10.5500001907349	QSARToolbox	-1	-2	O=S(=O)(O)c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c(O)ccc2[n-]ncc12,O=S(=O)([O-])c1c([O-])ccc2[nH][nH+]cc12,O=S(=O)([O-])c1c(O)ccc2[nH]ncc12	O=S(=O)([O-])c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c([O-])ccc2[n-]ncc12,O=S(=O)([O-])c1c(O)ccc2[n-]ncc12	mol10313	O=S(=O)(O)c1c(O)ccc2[nH]ncc12
5.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@@H]([C@@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H]([O-])CO)N1,O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H]([O-])[C@H](O)CO)N1	mol37581	O=C(O)[C@@H]1CSC([C@@H](O)[C@@H](O)[C@H](O)CO)N1
3.49000000953674	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=C(O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO	mol37582	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
5.53000020980835	QSARToolbox	0	-1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO)N1	mol37583	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1
6.42999982833862	QSARToolbox	2	1	[NH3+]CCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)C[OH2+],NCC[NH2+]C[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])C[OH2+],[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)C[OH2+],[NH3+]CC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H]([OH2+])CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H]([OH2+])CO	NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	mol37584	NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
2.1800000667572	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO)N1,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	mol37585	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1
6.07999992370606	QSARToolbox	0	-1	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	N[C@@H](C=O)[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)(O)O,N[C-](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)(O)O,N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,N[C@@H](C=O)[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)(O)O	mol37586	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
5.67000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])[NH2+]1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1	O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C-]([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)[O-])N1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)[O-])CS1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)[O-])N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C-](O)[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C([O-])[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C(O)[C-](O)[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1	mol37587	O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1
3.15000009536743	QSARToolbox	2	1	""	""	mol37588	COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C(=O)O)c2c1
3.90000009536743	QSARToolbox	2	1	""	""	mol37588	COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C(=O)O)c2c1
5.5	QSARToolbox	2	1	""	""	mol37589	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1
10.0299997329712	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.53999996185303	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
5.80000019073486	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.40999984741211	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
10.0500001907349	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
2.75999999046326	QSARToolbox	0	-1	CO[C@H](C(=O)O)[C@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@H](OC)C(=O)O,CO[C-](C(=O)O)[C@H](OC)C(=O)O	mol37590	CO[C@H](C(=O)O)[C@H](OC)C(=O)O
3.61999988555908	QSARToolbox	0	-1	O=C(O)[C@H](P)CC[C@@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@@H](P)C(=O)O	mol37591	O=C(O)[C@H](P)CC[C@@H](P)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1	O=C(O)[C-](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1	mol37592	O=C(O)[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1
2.79999995231628	QSARToolbox	-1	-2	O=C(O)[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol37593	O=C(O)[C@@H]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1
5.0	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)[O-]	mol37594	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)O
8.42000007629395	QSARToolbox	0	-1	CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O	CC(=O)N(O)CCC[C@@H]1[N-]C(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O,CC(=O)N([O-])CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O,CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)C[N-]C1=O	mol37595	CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O
5.48999977111816	QSARToolbox	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
1.50999999046326	QSARToolbox	2	1	COC(=O)[C@@H]1[NH2+][C@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H]1N[C@H]([C@H](NC(=[OH+])Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=[OH+])[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1	COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1N[C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H]1N[C@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1	mol37596	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)OC)C(C)(C)S1
4.59000015258789	QSARToolbox	-1	-2	CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O	CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H]([N-]C(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)[O-])N[C@H]1C(=O)O	mol37597	CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
10.5900001525879	QSARToolbox	1	0	C[C@H]1CC[NH+]2CC=C[C@@H]12	C[C@H]1CCN2CC=C[C@@H]12	mol37598	C[C@H]1CCN2CC=C[C@@H]12
8.14999961853027	QSARToolbox	0	-1	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1	O=C1C[C@H]2C(=O)[N-]C(=O)[C@H]2N1,O=C1C[C@H]2C(=O)NC(=O)[C@H]2[N-]1	mol9692	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1
10.5	QSARToolbox	0	-1	C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	C[C@]12CCC([O-])=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[CH-]C[C@@H]12	mol37599	C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
4.05000019073486	QSARToolbox	0	-1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[CH-]C[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O,C[C@]12CC[C@H]3[C@@H](C[CH-]C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)([O-])O	mol37600	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O
9.19999980926514	QSARToolbox	1	0	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3,[OH+]=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	mol37602	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
9.25	QSARToolbox	1	0	O=C1C=CN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1,[OH+]=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,O=C1C=C[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol37603	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
11.0	QSARToolbox	1	0	O=C1CCN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1,O=C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,[OH+]=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	O=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol37604	O=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
9.39999961853027	QSARToolbox	1	0	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCC[NH+]1C3,[OH+]=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	mol37605	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3
9.72000026702881	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CCCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCCC[C@H]12	mol14012	O=C1NC(=O)[C@@H]2CCCC[C@H]12
11.4399995803833	QSARToolbox	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
9.11999988555908	QSARToolbox	1	0	c1ccc([C@H]2C[NH+]3CCC[C@H]3c3ccccc32)cc1	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1	mol32234	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
9.52999973297119	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCC[C@H]12	mol10209	O=C1NC(=O)[C@@H]2CCC[C@H]12
6.25	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@H]1C[C@H]2CCC[C@H]2C1	mol37606	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1
6.28000020980835	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@@H]1C[C@H]2CCC[C@H]2C1	mol37607	O=C(O)[C@@H]1C[C@H]2CCC[C@H]2C1
9.4399995803833	QSARToolbox	1	0	C1C[NH+]2CC[C@H]3OC[C@@H]1[C@H]32	C1CN2CC[C@H]3OC[C@@H]1[C@H]32	mol37608	C1CN2CC[C@H]3OC[C@@H]1[C@H]32
2.70000004768372	QSARToolbox	2	1	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32,CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32
8.46000003814697	QSARToolbox	1	0	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32,CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32
11.6999998092651	QSARToolbox	0	-1	CC1=C[C@@H]2CC[C@H](O)[C@@H]2N1C	CC1=C[C@@H]2CC[C@H]([O-])[C@@H]2N1C	mol37610	CC1=C[C@@H]2CC[C@H](O)[C@@H]2N1C
3.5	QSARToolbox	0	-1	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1([O-])C(=O)O2,C[C@@]12C[C@@H](C(=O)[O-])OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2,C[C@@]12C[C-](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2	mol37611	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CCC1(O)C(=O)O2
10.6499996185303	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CC[NH+]([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1	mol37612	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1
10.6999998092651	QSARToolbox	1	0	C1NC[C@H]2[C@@H]1[C@H]2N1CC[NH+]([C@@H]2[C@@H]3CNC[C@@H]32)CC1,C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3CNC[C@@H]32)CC1	mol37613	C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3CNC[C@@H]32)CC1
2.59999990463257	QSARToolbox	0	-1	O=C(O)C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)O,O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O,O=C(O)C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)O	O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O,O=C([O-])C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-]	mol37614	O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O
5.38000011444092	QSARToolbox	4	3	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	mol37615	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
7.03000020980835	QSARToolbox	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	mol15310	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1
8.10999965667725	QSARToolbox	1	0	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	mol15659	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O
5.01000022888184	QSARToolbox	0	-1	C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@@H]1C[C@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14404	C[C@H](C1CC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
3.79999995231628	QSARToolbox	0	-1	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C-](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H]([O-])C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol37616	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
3.98000001907349	QSARToolbox	-1	-2	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	mol37617	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
3.11999988555908	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.56999969482422	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.20000004768372	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.94000005722046	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(O)=[OH+])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@]2([OH2+])c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol37618	CN1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38000011444092	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(O)=[OH+])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@]2([OH2+])c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@H](C(=O)[O-])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol37619	CN1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
8.30000019073486	QSARToolbox	1	0	C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5176	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.84000015258789	QSARToolbox	1	0	C[NH+]1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C[OH2+])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol37620	CN1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
3.38000011444092	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.42000007629395	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15352	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
8.56999969482422	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[n-]cc(c34)C[C@H]21	mol37621	CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21
9.55000019073486	QSARToolbox	0	-1	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21,COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@@H]21	COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21	mol37622	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
9.47999954223633	QSARToolbox	0	-1	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	[O-]C[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,OC[C@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@@H]1CO,[O-]C[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-]	mol12809	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
9.47999954223633	QSARToolbox	0	-1	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	OC[C@@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-]C[C@@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-],[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@H]1CO,[O-]C[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	mol12808	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
9.39999961853027	QSARToolbox	0	-1	OC[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1CO[C@@]2(CO)NC(=[SH+])O[C@H]2[C@@H]1O,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1[C@H](O)CO[C@@]2(CO)NC(=[SH+])O[C@@H]12	[O-]C[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H]([O-])[C@H](O)CO2,[O-][C@@H]1[C@H]([O-])CO[C@@]2(CO)NC(=[SH+])O[C@@H]12,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H](O)[C@H]([O-])CO2,[O-][C@@H]1CO[C@@]2(CO)NC(=S)O[C@H]2[C@@H]1O,OC[C@]12[N-]C(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1[C@H](O)CO[C@@]2(CO)NC(=S)O[C@@H]12	mol37623	OC[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2
8.78999996185303	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	mol32174	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
5.67999982833862	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol15318	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341
8.06999969482422	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14368	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.76000022888184	QSARToolbox	1	0	NC1=[NH+][C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)C[OH2+])[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3[OH2+])[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4([OH2+])CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2[OH2+])[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1	NC1=[NH+][C@]23[C@H]([C@H]4O[C@]([O-])(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1	mol37624	NC1=N[C@]23C(O)[C@]4(O)O[C@H]([C@@H]2[C@@H](O)N1)C(O)(CO)[C@@H](O4)[C@H]3O
4.46000003814697	QSARToolbox	-1	-2	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37625	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37626	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.51999998092651	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.69000005722046	QSARToolbox	-1	-2	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37627	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.25	QSARToolbox	0	-1	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37628	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.71999979019165	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
9.60000038146973	QSARToolbox	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
10.2399997711182	QSARToolbox	1	0	O[C@@H]1CCN2CC[C@H](C[OH2+])[C@H]12,OC[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,OC[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30254	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12
2.99000000953674	QSARToolbox	-1	-2	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
2.11999988555908	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C@H](C(=O)O)C(C)C,CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)O)C(C)C	CC(C)[C@@H](C(=O)[O-])[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C-](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C@H](C(=O)[O-])C(C)C,CC(C)[C-](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)[O-])[S+](O)[C@H](C(=O)O)C(C)C,CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)[O-])C(C)C	mol37629	CC(C)[C@@H](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C
3.48000001907349	QSARToolbox	0	-1	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O	CC(C)[C@H](C(=O)[O-])N1C[C@H](NC(=O)Cc2ccccc2)C1=O	mol15087	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O
1.64999997615814	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)[O-])c1ccccc1,O=C(O)[C-](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@H](C(=O)O)c1ccccc1	mol37630	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1
3.48000001907349	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22649	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1
2.07999992370605	QSARToolbox	0	-1	C[C-](C(=O)O)[S@@+](O)[C@@H](C)C(=O)O,C[C@H](C(=O)O)[S@@+](O)[C@@H](C)C(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)O	C[C-](C(=O)[O-])[S@@+](O)[C@@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C-](C)C(=O)O,C[C-](C(=O)O)[S@@+](O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)O,C[C@H](C(=O)[O-])[S@@+](O)[C@@H](C)C(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)[O-]	mol37631	C[C@H](C(=O)O)[S+]([O-])[C@@H](C)C(=O)O
5.3600001335144	QSARToolbox	0	-1	C[C@H](C(=O)O)[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
3.76999998092651	QSARToolbox	-1	-2	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
9.26000022888184	QSARToolbox	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol2049	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C
6.55999994277954	QSARToolbox	-1	-2	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)O	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1[O-])C(=O)O	mol37632	CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
5.67000007629395	QSARToolbox	-1	-2	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)O	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1[O-])C(=O)O	mol37632	CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
3.8199999332428	QSARToolbox	3	2	CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC	CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC	mol37633	CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC
4.01000022888184	QSARToolbox	3	2	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC	mol37634	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC
7.40000009536743	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	mol37635	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
6.69999980926514	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H]([N-]C(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@@H](N)C[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O	mol37636	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
8.0	QSARToolbox	-1	-2	CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O	CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O	mol37637	CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
7.19999980926514	QSARToolbox	1	0	C[C@H]([C@@H](C)S(=O)(=[OH+])c1ccccc1)N(C)C,C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)[NH+](C)C	C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)N(C)C	mol37638	C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)N(C)C
12.3100004196167	QSARToolbox	-3	-4	C[C@H]([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@@H](C)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	C[C@H]([C@@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol37639	C[C@H]([C@@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
11.0799999237061	QSARToolbox	-3	-4	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O	C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol37640	C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.03999996185303	QSARToolbox	1	0	C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)O	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	mol5467	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O
3.20000004768372	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])NCC(=O)O,C[C@@H](N)C(=O)NCC(O)=[OH+],C[C@@H]([NH3+])C(=O)NCC(=O)O	C[C@@H](N)C(=O)NCC(=O)O,C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol37641	C[C@@H](N)C(=O)NCC(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol37642	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@@H](C)N)C(=O)O,C[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O	mol37643	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O
3.39000010490417	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@H](C)C(=O)O,C[C@@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@H](C)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O,C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=[OH+]	C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O	mol37644	C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O
3.13000011444092	QSARToolbox	1	0	CCC[C@@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,CCC[C@@H](NC(=[OH+])[C@@H](C)N)C(=O)O	CCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O	mol37645	CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O
3.08999991416931	QSARToolbox	1	0	CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,CSCC[C@@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CSCC[C@@H](NC(=[OH+])[C@@H](C)N)C(=O)O	CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O,CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol37646	CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O
5.30000019073486	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])cc1,C[C@@H](N)[C@@H](O)c1ccc(O)cc1	mol1116	C[C@@H](N)[C@@H](O)c1ccc(O)cc1
9.4399995803833	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccccc1	C[C@@H](N)[C@@H](O)c1ccccc1	mol1115	C[C@@H](N)[C@@H](O)c1ccccc1
3.16000008583069	QSARToolbox	1	0	C[C@@H](NC(=O)CN)C(O)=[OH+],C[C@@H](NC(=O)C[NH3+])C(=O)O,C[C@@H](NC(=[OH+])CN)C(=O)O	C[C@@H](NC(=O)CN)C(=O)O,C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol37647	C[C@@H](NC(=O)CN)C(=O)O
3.0	QSARToolbox	2	1	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](NC(=O)CN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](NC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](NC(=[OH+])CN)C(=O)N[C@H](C)C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)[O-],C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)O	mol37648	C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)O
1.36000001430511	QSARToolbox	2	1	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-]	mol37649	C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	2	1	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-]	mol37649	C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
1.46000003814697	QSARToolbox	1	0	C[C@@H](O)[C@@H](C(=O)O)[NH+](C)C,C[C@@H]([OH2+])[C@@H](C(=O)O)N(C)C,C[C@@H](O)[C@@H](C(O)=[OH+])N(C)C	C[C@@H](O)[C@@H](C(=O)O)N(C)C,C[C@@H](O)[C@@H](C(=O)[O-])[NH+](C)C	mol37650	C[C@@H](O)[C@@H](C(=O)O)N(C)C
3.25	QSARToolbox	0	-1	C[C@@H](O)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,C[C@@H]([O-])[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,C[C@@H](O)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	mol37651	C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
3.61999988555908	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)[OH2+])C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=[OH+])[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O	mol37652	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O
7.19999980926514	QSARToolbox	-1	-2	C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O	C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O	mol37653	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	mol37658	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
9.39999961853027	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O	CC(=O)N[C@@H](C)C(=O)[N-][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C([NH-])=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)[N-][C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-][C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)[O-],CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O	mol37659	CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
2.70000004768372	QSARToolbox	1	0	C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])C(=O)O,C[C@@H](O)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=[OH+],C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O,C[C@@H]([OH2+])[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	C[C@@H](O)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	mol37660	C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
2.01999998092651	QSARToolbox	1	0	CO[C@H](C)[C@H]([NH3+])C(=O)O,CO[C@H](C)[C@H](N)C(O)=[OH+]	CO[C@H](C)[C@H]([NH3+])C(=O)[O-],CO[C@H](C)[C@H](N)C(=O)O	mol37661	CO[C@H](C)[C@H](N)C(=O)O
3.14000010490417	QSARToolbox	0	-1	C[C@H](SS[C@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@H](C)C(=O)[O-])C(=O)O	mol37662	C[C@H](SS[C@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	-1	-2	C[C@H]([Se][C@H](C)C(=O)O)C(=O)[O-]	C[C@H]([Se][C@H](C)C(=O)[O-])C(=O)[O-]	mol37663	C[C@H]([Se][C@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)O	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)[O-]	mol37664	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)O
7.67000007629395	QSARToolbox	0	-1	NCC(=O)N[C@H](CC(N)=O)C(=O)O,NC(=O)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CC(N)=O)C(=O)[O-],NCC(=O)[N-][C@H](CC(N)=O)C(=O)O,[NH-]C(=O)C[C@@H](NC(=O)CN)C(=O)O	mol29440	NCC(=O)N[C@H](CC(N)=O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
3.54999995231628	QSARToolbox	-1	-2	O=C(O)[C@@H](C[O-])OP(=O)(O)O,O=C(O)[C-](CO)OP(=O)(O)O,O=C([O-])[C@@H](CO)OP(=O)(O)O,O=C(O)[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](C[O-])OP(=O)(O)O,O=C(O)[C@@H](C[O-])OP(=O)([O-])O,O=C([O-])[C-](CO)OP(=O)(O)O,O=C(O)[C-](CO)OP(=O)([O-])O,O=C(O)[C-](C[O-])OP(=O)(O)O,O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	mol37665	O=C(O)[C@@H](CO)OP(=O)(O)O
1.5	QSARToolbox	1	0	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29371	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
3.10999989509583	QSARToolbox	1	0	NCC(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],NCC(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	mol37666	NCC(=O)N[C@H](Cc1ccccc1)C(=O)O
1.51999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
1.49000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
3.27999997138977	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCC(=[OH+])NCC(=O)O,CC(C)[C@H](N)C(=[OH+])NCC(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(=O)NCC(O)=[OH+],CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O,CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol37667	CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O
7.34100008010864	QSARToolbox	0	-1	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol37668	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
7.44999980926514	QSARToolbox	0	-1	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol37668	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
4.92999982833862	QSARToolbox	0	-1	O=CC(O)=CO	O=CC(O)=C[O-],O=CC([O-])=CO	mol32502	O=CC(O)=CO
0.46000000834465	QSARToolbox	1	0	C[NH+](C)Cl	CN(C)Cl	mol850	CN(C)Cl
3.65000009536743	QSARToolbox	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
9.5	QSARToolbox	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.25	QSARToolbox	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
8.36999988555908	QSARToolbox	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
9.13000011444092	QSARToolbox	1	0	""	""	mol37669	NCCNC(=O)C1=C=C=C=C=C1
9.73999977111816	QSARToolbox	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.46000003814697	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.8100004196167	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.53999996185303	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.72000026702881	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
9.86999988555908	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(=O)Cc1ccccc1	CCN(CC)CCC(=O)Cc1ccccc1	mol857	CCN(CC)CCC(=O)Cc1ccccc1
8.30000019073486	QSARToolbox	1	0	C[NH+](C)CCC(=O)Cc1ccccc1	CN(C)CCC(=O)Cc1ccccc1	mol858	CN(C)CCC(=O)Cc1ccccc1
1.20000004768372	QSARToolbox	6	5	[NH3+]CC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
1.23000001907349	QSARToolbox	6	5	[NH3+]CC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
9.69999980926514	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.82999992370606	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.14000034332275	QSARToolbox	3	2	NCCN(CC[NH3+])CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CCN)CC[NH+](CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
9.53999996185303	QSARToolbox	1	0	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	NCCN(CCN)CCN(CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.92000007629395	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
4.55000019073486	QSARToolbox	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
-0.600000023841858	QSARToolbox	1	0	CC[NH+](CC#N)CC#N	CCN(CC#N)CC#N	mol3117	CCN(CC#N)CC#N
8.60999965667725	QSARToolbox	1	0	O=C=CC=CCNCC[NH2+]CC=CC=C=O	O=C=CC=CCNCCNCC=CC=C=O	mol37671	O=C=CC=CCNCCNCC=CC=C=O
5.73999977111816	QSARToolbox	2	1	O=C=CC=CC[NH2+]CC[NH2+]CC=CC=C=O	O=C=CC=CCNCC[NH2+]CC=CC=C=O	mol37671	O=C=CC=CCNCCNCC=CC=C=O
8.35000038146973	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
7.63000011444092	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.64000034332275	QSARToolbox	1	0	CC[NH2+]CCOC(c1ccccc1)c1ccccc1	CCNCCOC(c1ccccc1)c1ccccc1	mol33163	CCNCCOC(c1ccccc1)c1ccccc1
1.20000004768372	QSARToolbox	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
9.55000019073486	QSARToolbox	1	0	CC[NH2+]CCC(=O)C(c1ccccc1)c1ccccc1	CCNCCC(=O)C(c1ccccc1)c1ccccc1	mol867	CCNCCC(=O)C(c1ccccc1)c1ccccc1
8.71000003814697	QSARToolbox	1	0	C[NH+](C)CCC(=O)C(c1ccccc1)c1ccccc1	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1	mol2364	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1
9.61999988555908	QSARToolbox	1	0	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	CCN(C)CCOCCN(C)C	mol12875	CCN(C)CCOCCN(C)C
7.94000005722046	QSARToolbox	2	1	CC[NH+](C)CCOCC[NH+](C)C	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	mol12875	CCN(C)CCOCCN(C)C
3.23000001907349	QSARToolbox	1	0	C[N+](O)(CCCl)CCCl	C[N+]([O-])(CCCl)CCCl	mol3151	C[N+]([O-])(CCCl)CCCl
9.72999954223633	QSARToolbox	0	-1	C[N@+](O)(CC[O-])CCCl,C[N@+]([O-])(CCO)CCCl	C[N@+]([O-])(CC[O-])CCCl	mol37672	C[N+]([O-])(CCO)CCCl
5.13000011444092	QSARToolbox	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol3152	CC[N+]([O-])(CC)CC
9.69999980926514	QSARToolbox	1	0	CC(=O)CCC[NH+](C)C	CC(=O)CCCN(C)C	mol223	CC(=O)CCCN(C)C
9.52999973297119	QSARToolbox	1	0	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol3155	CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
3.85999989509583	QSARToolbox	1	0	CN(C)[NH+]=C(N)C(F)(F)C(F)(F)F,C[NH+](C)N=C(N)C(F)(F)C(F)(F)F	CN(C)N=C(N)C(F)(F)C(F)(F)F	mol3159	CN(C)N=C(N)C(F)(F)C(F)(F)F
9.47000026702881	QSARToolbox	1	0	C[NH+](C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	mol3161	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
9.46000003814697	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3162	CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CN(C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3163	CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1
9.48999977111816	QSARToolbox	1	0	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	C[C@@H](CN(C)C)N(C)C	mol3165	CC(CN(C)C)N(C)C
5.40000009536743	QSARToolbox	2	1	C[C@@H](C[NH+](C)C)[NH+](C)C	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	mol3165	CC(CN(C)C)N(C)C
1.5900000333786	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
1.87999999523163	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
9.13000011444092	QSARToolbox	1	0	CC[NH+](CC)C(C)(C)C#N	CCN(CC)C(C)(C)C#N	mol3179	CCN(CC)C(C)(C)C#N
9.80000019073486	QSARToolbox	1	0	CC[NH+](CC)CCC(C#N)(c1ccccc1)c1ccccc1	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1	mol887	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1
8.26000022888184	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1,CCN(CC)C[C@H](C)C(C#[NH+])(c1ccccc1)c1ccccc1	CCN(CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1	mol37674	CCN(CC)CC(C)C(C#N)(c1ccccc1)c1ccccc1
8.15999984741211	QSARToolbox	1	0	CC[NH+](CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1,CCN(CC)C[C@H](C)C(C#[NH+])(c1ccccc1)c1ccccc1	CCN(CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1	mol37674	CCN(CC)CC(C)C(C#N)(c1ccccc1)c1ccccc1
4.73000001907349	QSARToolbox	1	0	N[C@@H](C[C@H](N)[NH2+]O)NO,[NH3+][C@@H](C[C@H]([NH3+])NO)N[O-],N[C@@H](C[C@H]([NH3+])NO)NO,N[C@@H](C[C@H]([NH3+])[NH2+]O)N[O-],N[C@@H](C[C@H]([NH3+])N[O-])[NH2+]O	N[C@@H](C[C@H]([NH3+])N[O-])NO,N[C@@H](C[C@H](N)NO)NO,N[C@@H](C[C@H](N)[NH2+]O)N[O-],[NH3+][C@@H](C[C@H]([NH3+])N[O-])N[O-],N[C@@H](C[C@H]([NH3+])NO)N[O-]	mol37675	NC(CC(N)NO)NO
11.5900001525879	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](CC)CC)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1	mol3189	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1
9.68000030517578	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.17999982833862	QSARToolbox	2	1	CC[NH+](CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
8.89999961853027	QSARToolbox	2	1	C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1,CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	mol3192	CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1
9.86999988555908	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.18000030517578	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.96000003814697	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.13000011444092	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
9.59000015258789	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.63000011444092	QSARToolbox	1	0	NCC(N)C[NH3+],NCC([NH3+])CN	NCC(N)CN	mol3200	NCC(N)CN
7.94999980926514	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
8.80000019073486	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.72000002861023	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.99000000953674	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.71000003814697	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
9.61999988555908	QSARToolbox	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.11999988555908	QSARToolbox	1	0	CC(=[NH+]O)C(C)(C)N,CC(=NO)C(C)(C)[NH3+]	CC(=NO)C(C)(C)N,CC(=N[O-])C(C)(C)[NH3+]	mol3211	CC(=NO)C(C)(C)N
9.93000030517578	QSARToolbox	1	0	[NH3+]CCCC(Cl)(Cl)Cl	NCCCC(Cl)(Cl)Cl	mol2375	NCCCC(Cl)(Cl)Cl
9.22999954223633	QSARToolbox	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
5.90000009536743	QSARToolbox	2	1	C[C@@H](CC[NH+](C)C)[NH2+]N,C[C@@H](CC[NH+](C)C)N[NH3+],C[C@@H](CCN(C)C)[NH2+][NH3+]	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	mol3223	CC(CCN(C)C)NN
8.89999961853027	QSARToolbox	1	0	C#CC#CSC(=C[C@H](C)[NH+](C)C)SC#CC#C	C#CC#CSC(=C[C@H](C)N(C)C)SC#CC#C	mol37677	C#CC#CSC(=CC(C)N(C)C)SC#CC#C
11.8999996185303	QSARToolbox	1	0	CCN=CC=CC=C[NH2+]CC,CCNC=CC=CC=[NH+]CC	CCN=CC=CC=CNCC	mol3229	CCN=CC=CC=CNCC
9.14000034332275	QSARToolbox	1	0	CC(=[NH+]O)C(C)(C)CCCN,CC(=NO)C(C)(C)CCC[NH3+]	CC(=N[O-])C(C)(C)CCC[NH3+],CC(=NO)C(C)(C)CCCN	mol3240	CC(=NO)C(C)(C)CCCN
9.11999988555908	QSARToolbox	1	0	CC(=NO)C(C)(C)CCCCC[NH3+],CC(=[NH+]O)C(C)(C)CCCCCN	CC(=N[O-])C(C)(C)CCCCC[NH3+],CC(=NO)C(C)(C)CCCCCN	mol3253	CC(=NO)C(C)(C)CCCCCN
8.34000015258789	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
5.57999992370606	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
9.19999980926514	QSARToolbox	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.27999973297119	QSARToolbox	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.48999977111816	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1Cl	N[C@@H]1CCCC[C@H]1Cl	mol3279	NC1CCCCC1Cl
9.38000011444092	QSARToolbox	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.4399995803833	QSARToolbox	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.39000034332275	QSARToolbox	1	0	C[C@H]1CCC[C@H](O)[C@H]1[NH3+]	C[C@H]1CCC[C@H](O)[C@H]1N	mol3283	CC1CCCC(O)C1N
9.85000038146973	QSARToolbox	1	0	C[NH2+][C@H]1CCCC[C@H]1Cl	CN[C@H]1CCCC[C@H]1Cl	mol3293	CNC1CCCCC1Cl
11.1999998092651	QSARToolbox	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol33170	CCC(C)CNC1CCCCC1
11.8999996185303	QSARToolbox	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol33170	CCC(C)CNC1CCCCC1
9.89000034332275	QSARToolbox	1	0	CC1(C)CC([NH2+]c2ccccc2)=CC(=Nc2ccccc2)C1,CC1(C)CC(Nc2ccccc2)=CC(=[NH+]c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1	mol3302	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1
12.1300001144409	QSARToolbox	1	0	CCN=C1C=C([NH2+]CC)CC(C)(C)C1,CCNC1=CC(=[NH+]CC)CC(C)(C)C1	CCN=C1C=C(NCC)CC(C)(C)C1	mol3303	CCN=C1C=C(NCC)CC(C)(C)C1
9.25	QSARToolbox	1	0	[NH3+][C@H]1CCCCC[C@@H]1O	N[C@H]1CCCCC[C@@H]1O	mol3304	NC1CCCCCC1O
9.5	QSARToolbox	1	0	CC(=[NH2+])Nc1ccc(Cl)cc1	CC(=N)Nc1ccc(Cl)cc1	mol3309	CC(=N)Nc1ccc(Cl)cc1
5.92999982833862	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccc(Br)cc1	CC(C)(C)Nc1ccc(Br)cc1	mol980	CC(C)(C)Nc1ccc(Br)cc1
6.30000019073486	QSARToolbox	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
2.79999995231628	QSARToolbox	1	0	Clc1ccc(C=[NH+]c2ccccc2)cc1	Clc1ccc(C=Nc2ccccc2)cc1	mol3332	Clc1ccc(C=Nc2ccccc2)cc1
6.34999990463257	QSARToolbox	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
5.30000019073486	QSARToolbox	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
6.71000003814697	QSARToolbox	1	0	C[NH+](c1ccccc1)C1CCCC1	CN(c1ccccc1)C1CCCC1	mol1011	CN(c1ccccc1)C1CCCC1
8.96000003814697	QSARToolbox	1	0	CCCCN(CCCC)CCOC(=O)c1ccc([NH3+])cc1,CCCCN(CCCC)CCOC(=[OH+])c1ccc(N)cc1,CCCC[NH+](CCCC)CCOC(=O)c1ccc(N)cc1	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1	mol33578	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1
1.75199997425079	QSARToolbox	1	0	CC[NH+](CC)c1ccc(S(N)(=O)=O)cc1,CCN(CC)c1ccc(S([NH3+])(=O)=O)cc1	CCN(CC)c1ccc(S(N)(=O)=O)cc1	mol3343	CCN(CC)c1ccc(S(N)(=O)=O)cc1
-1.0	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1033	CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
6.30000019073486	QSARToolbox	1	0	CCCC(C)(C)[NH2+]c1ccccc1	CCCC(C)(C)Nc1ccccc1	mol3354	CCCC(C)(C)Nc1ccccc1
5.19999980926514	QSARToolbox	1	0	CC(C)C[NH+](C)c1ccccc1	CC(C)CN(C)c1ccccc1	mol1058	CC(C)CN(C)c1ccccc1
3.85999989509583	QSARToolbox	1	0	COC(=O)c1cccc([NH+](C)C)c1	COC(=O)c1cccc(N(C)C)c1	mol1068	COC(=O)c1cccc(N(C)C)c1
2.3199999332428	QSARToolbox	1	0	C[NH2+]c1ccc(C(=O)OC)cc1	CNc1ccc(C(=O)OC)cc1	mol1070	CNc1ccc(C(=O)OC)cc1
4.17000007629395	QSARToolbox	1	0	CCC[NH+](CCC)c1ccc(N=O)cc1	CCCN(CCC)c1ccc(N=O)cc1	mol3369	CCCN(CCC)c1ccc(N=O)cc1
11.6000003814697	QSARToolbox	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
12.8599996566772	QSARToolbox	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
9.60000038146973	QSARToolbox	0	-1	C[C@H](N)Cc1ccc(O)c(O)c1,C[C@H]([NH3+])Cc1ccc([O-])c(O)c1,C[C@H]([NH3+])Cc1ccc(O)c([O-])c1	C[C@H](N)Cc1ccc(O)c([O-])c1,C[C@H]([NH3+])Cc1ccc([O-])c([O-])c1,C[C@H](N)Cc1ccc([O-])c(O)c1	mol16318	CC(N)Cc1ccc(O)c(O)c1
12.6000003814697	QSARToolbox	1	0	CN(C(N)=[NH2+])c1ccc(Cl)cc1	CN(C(=N)N)c1ccc(Cl)cc1	mol3445	CN(C(=N)N)c1ccc(Cl)cc1
6.94999980926514	QSARToolbox	1	0	CNC[C@@H](CCC#[NH+])Cc1ccccc1,C[NH2+]C[C@@H](CCC#N)Cc1ccccc1	CNC[C@@H](CCC#N)Cc1ccccc1	mol37682	CNCC(CCC#N)Cc1ccccc1
9.57999992370606	QSARToolbox	1	0	CC[NH+](CC)CC(C)(C)COC(=O)c1ccccc1	CCN(CC)CC(C)(C)COC(=O)c1ccccc1	mol3450	CCN(CC)CC(C)(C)COC(=O)c1ccccc1
8.89999961853027	QSARToolbox	1	0	CC[C@@](C)(C[NH+](C)C)OC(=O)c1ccccc1	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1	mol5226	CCC(C)(CN(C)C)OC(=O)c1ccccc1
3.39000010490417	QSARToolbox	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
4.82000017166138	QSARToolbox	1	0	[NH3+]c1ccc2c(c1O)Cc1ccccc1-2	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
11.25	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	Nc1ccc2c(c1[O-])Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
4.73000001907349	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1cccc(O)c1-2	[NH3+]c1ccc2c(c1)Cc1cccc([O-])c1-2,Nc1ccc2c(c1)Cc1cccc(O)c1-2	mol3509	Nc1ccc2c(c1)Cc1cccc(O)c1-2
11.8999996185303	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1)Cc1cccc([O-])c1-2,Nc1ccc2c(c1)Cc1cccc(O)c1-2	Nc1ccc2c(c1)Cc1cccc([O-])c1-2	mol3509	Nc1ccc2c(c1)Cc1cccc(O)c1-2
4.63000011444092	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1ccc(O)cc1-2	[NH3+]c1ccc2c(c1)Cc1ccc([O-])cc1-2,Nc1ccc2c(c1)Cc1ccc(O)cc1-2	mol3510	Nc1ccc2c(c1)Cc1ccc(O)cc1-2
11.8999996185303	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1)Cc1ccc([O-])cc1-2,Nc1ccc2c(c1)Cc1ccc(O)cc1-2	Nc1ccc2c(c1)Cc1ccc([O-])cc1-2	mol3510	Nc1ccc2c(c1)Cc1ccc(O)cc1-2
4.88000011444092	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1cc(O)ccc1-2	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
11.8000001907349	QSARToolbox	0	-1	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	Nc1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
6.46000003814697	QSARToolbox	1	0	c1ccc2c(c1)CC[C@@H]2[NH2+][C@@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@@H]2N[C@@H]1CCc2ccccc21	mol3517	c1ccc2c(c1)CCC2NC1CCc2ccccc21
4.6399998664856	QSARToolbox	1	0	C[C@H]1Cc2ccccc2[C@@H]1[NH2+][C@H]1CCc2ccccc21	C[C@H]1Cc2ccccc2[C@@H]1N[C@H]1CCc2ccccc21	mol37683	CC1Cc2ccccc2C1NC1CCc2ccccc21
-0.46000000834465	QSARToolbox	1	0	O=[N+]([O-])c1cccc([NH2+][C@@H]2CCc3ccccc32)c1	O=[N+]([O-])c1cccc(N[C@@H]2CCc3ccccc32)c1	mol3518	O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1
-1.12999999523163	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+][C@H]2CCc3ccccc32)cc1	O=[N+]([O-])c1ccc(N[C@H]2CCc3ccccc32)cc1	mol3519	O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1
1.79999995231628	QSARToolbox	1	0	c1ccc([NH2+][C@@H]2CCc3ccccc32)cc1	c1ccc(N[C@@H]2CCc3ccccc32)cc1	mol3520	c1ccc(NC2CCc3ccccc32)cc1
2.49000000953674	QSARToolbox	1	0	Cc1cccc([NH2+][C@@H]2CCc3ccccc32)c1	Cc1cccc(N[C@@H]2CCc3ccccc32)c1	mol3522	Cc1cccc(NC2CCc3ccccc32)c1
1.79999995231628	QSARToolbox	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1	Cc1ccc(N[C@H]2CCc3ccccc32)cc1	mol3523	Cc1ccc(NC2CCc3ccccc32)cc1
1.29999995231628	QSARToolbox	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1C	Cc1ccc(N[C@H]2CCc3ccccc32)cc1C	mol37686	Cc1ccc(NC2CCc3ccccc32)cc1C
1.12999999523163	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol37688	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.84000015258789	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol37688	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.23000001907349	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccc([NH+](C)C)cc2)c2cccc(Br)c2)cc1	CN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1	mol37689	CN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1
8.18000030517578	QSARToolbox	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
8.6899995803833	QSARToolbox	1	0	C[C@H]1[NH2+][C@@H]1C	C[C@H]1N[C@@H]1C	mol32711	CC1NC1C
9.47000026702881	QSARToolbox	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol32714	CCN1C(C)C1C
7.46999979019165	QSARToolbox	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=[OH+])CCC1,C[C@@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCC(=O)CCC1	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1	mol33189	CC(C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1
9.72000026702881	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.86999988555908	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
9.85999965667725	QSARToolbox	1	0	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	NCCNCc1ccoc1	mol3562	NCCNCc1ccoc1
6.69999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccoc1	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	mol3562	NCCNCc1ccoc1
8.80000019073486	QSARToolbox	1	0	CC(=O)[C@H](C[NH+]1CCCCC1)c1ccccc1	CC(=O)[C@H](CN1CCCCC1)c1ccccc1	mol3563	CC(=O)C(CN1CCCCC1)c1ccccc1
9.53999996185303	QSARToolbox	1	0	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)N1	mol33191	CC1CC(Oc2ccccc2)CC(C)(C)N1
9.30000019073486	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1	O=C(Cc1ccccc1)[C@@H](CN1CCCCC1)c1ccccc1	mol3567	O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1
7.98999977111816	QSARToolbox	1	0	O=C(Nc1ccccc1)Nc1ccc(C[C@H](C[NH+]2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	O=C(Nc1ccccc1)Nc1ccc(C[C@H](CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	mol3573	O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
9.44999980926514	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1	mol2118	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1
9.47999954223633	QSARToolbox	1	0	OC(CN1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)CN1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
7.46999979019165	QSARToolbox	2	1	OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)C[NH+]1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
3.21000003814697	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
3.23000001907349	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol37690	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.30999994277954	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@H](N)[C@H](O)C(=O)O	mol13111	NC(=O)[C@H](N)[C@H](O)C(=O)O
8.85999965667725	QSARToolbox	0	-1	N[C@@H](C(=O)O)[C@@H](O)c1ccccc1,[NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1	N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1,N[C@@H](C(=O)O)[C@@H]([O-])c1ccccc1	mol37691	N[C@@H](C(=O)O)[C@@H](O)c1ccccc1
3.54999995231628	QSARToolbox	0	-1	[NH3+][C@@H](C(=O)O)[C@H](O)C(=O)[O-],[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)O,N[C@@H](C(=O)O)[C@H](O)C(=O)O	N[C@@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@H](O)C(=O)[O-]	mol13134	N[C@@H](C(=O)O)[C@H](O)C(=O)O
8.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol24392	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
7.19000005722046	QSARToolbox	1	0	[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol24392	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
1.70000004768372	QSARToolbox	1	0	N#CC[C@H](N)C(O)=[OH+],N#CC[C@H]([NH3+])C(=O)O,[NH+]#CC[C@H](N)C(=O)O,[NH+]#CC[C@H]([NH3+])C(=O)[O-]	N#CC[C@H]([NH3+])C(=O)[O-],N#CC[C@H](N)C(=O)O,[NH+]#CC[C@H](N)C(=O)[O-]	mol37692	N#CC[C@H](N)C(=O)O
1.92999994754791	QSARToolbox	2	1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
3.25	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.25999999046326	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.42000007629395	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CC(C)C)C(=O)NCC(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)[O-]	mol37693	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O
3.58999991416931	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=[OH+])[C@@H](N)CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O,CC(C)C[C@H](NC(=[OH+])[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O	mol37694	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O
3.0	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
2.99000000953674	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	mol5359	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
2.75999999046326	QSARToolbox	2	1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.3199999332428	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.90000009536743	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.04999995231628	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol37695	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
3.25	QSARToolbox	1	0	CC[C@H](C)C[C@H]([NH3+])C(=O)O,CC[C@H](C)C[C@H](N)C(O)=[OH+]	CC[C@H](C)C[C@H](N)C(=O)O,CC[C@H](C)C[C@H]([NH3+])C(=O)[O-]	mol37696	CCC(C)C[C@H](N)C(=O)O
3.21000003814697	QSARToolbox	3	2	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	mol37697	CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
8.80000019073486	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.07999992370605	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85000038146973	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
11.8500003814697	QSARToolbox	-1	-2	NC(=O)C[C@H](N)C(=O)[O-]	[NH-]C(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85999965667725	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.27999997138977	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.6899995803833	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.08999991416931	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
5.03000020980835	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.17000007629395	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.78999996185303	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.14000010490417	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.40000009536743	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
3.15000009536743	QSARToolbox	3	2	""	""	mol37698	CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CC(C)(CO[P@@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CC(C)(CO[P@@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-],CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-],CC(C)(CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-],CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-],CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	mol37701	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
9.10000038146973	QSARToolbox	0	-1	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
2.70000004768372	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
3.15000009536743	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol5374	NC(=O)CC[C@H](N)C(=O)NCC(=O)O
3.14000010490417	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	mol15511	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
12.1700000762939	QSARToolbox	-3	-4	N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)O,N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)NCC(=O)[O-],N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)[O-],N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)[N-]CC(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)[O-]	mol37702	N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O
7.84000015258789	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	CCOC(=O)[C@@H](N)CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
3.84999990463257	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)O	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
8.10999965667725	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
7.98000001907349	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
3.52999997138977	QSARToolbox	3	2	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=[OH+])NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	mol37703	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.07000017166138	QSARToolbox	5	4	NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O	mol37704	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
7.15000009536743	QSARToolbox	4	3	NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O	mol37705	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
3.07999992370605	QSARToolbox	4	3	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	mol37706	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
7.34000015258789	QSARToolbox	3	2	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	mol37706	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
3.00999999046326	QSARToolbox	3	2	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.53000020980835	QSARToolbox	2	1	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
5.40000009536743	QSARToolbox	3	2	[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol37707	NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O
9.81999969482422	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol37708	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.78999996185303	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol37708	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.91000008583069	QSARToolbox	4	3	NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+]	NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O	mol37709	NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
2.94000005722046	QSARToolbox	4	3	NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+]	mol37710	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
2.84999990463257	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O
2.5	QSARToolbox	2	1	[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O,[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	mol15266	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O
3.40000009536743	QSARToolbox	1	0	[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)[O-],[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](N)C(O)=[OH+],N[C@@H](CC(=O)O)C(=O)NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCCNC(=O)[C@@H](N)CC(O)=[OH+])C(=O)O,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O,N[C@@H](CCCCNC(=[OH+])[C@@H](N)CC(=O)O)C(=O)O	N[C@@H](CC(=O)[O-])C(=O)NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CC(=O)O)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCCNC(=O)[C@@H](N)CC(=O)O)C(=O)O,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O,[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-],N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)[O-]	mol37711	N[C@@H](CCCCNC(=O)[C@@H](N)CC(=O)O)C(=O)O
10.8599996566772	QSARToolbox	0	-1	NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],N=C(N)NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O	N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)O,N=C([NH-])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)[N-]CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,[N-]=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	mol37712	N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
10.0600004196167	QSARToolbox	2	1	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O	mol37713	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
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2.4300000667572	QSARToolbox	1	0	NC(=O)NCCC[C@H]([NH3+])C(=O)O	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.40999984741211	QSARToolbox	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.6899995803833	QSARToolbox	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
2.09999990463257	QSARToolbox	2	1	N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=[OH+])NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)NNC(=[OH+])Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=[OH+])Oc1ccccc1)C(=O)O,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=[OH+])Oc1ccccc1,N[C@H](CCC[C@H]([NH3+])C(O)=[OH+])C(=O)NNC(=O)Oc1ccccc1,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=[OH+])NNC(=[OH+])Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=O)Oc1ccccc1)C(O)=[OH+],N[C@H](CCC[C@H](N)C(O)=[OH+])C(=[OH+])NNC(=O)Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=[OH+])NNC(=O)Oc1ccccc1)C(=O)O	[NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=O)Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=O)Oc1ccccc1)C(=O)O,N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=O)NNC(=[OH+])Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=[OH+])NNC(=O)Oc1ccccc1	mol37715	N[C@H](CCC[C@H](N)C(=O)O)C(=O)NNC(=O)Oc1ccccc1
1.79999995231628	QSARToolbox	1	0	N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)O,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCC[C@H](N)C(=O)O)C(=O)O	mol37716	N[C@H](CCC[C@H](N)C(=O)O)C(=O)O
1.79999995231628	QSARToolbox	1	0	[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@@H](CCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)O	mol37717	N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O
6.88000011444092	QSARToolbox	-1	-2	N[C@@H](CCP(=O)([O-])O)C(=O)O,N[C@@H](CCP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](CCP(=O)([O-])O)C(=O)[O-],N[C@@H](C[CH-]P(=O)(O)O)C(=O)O,[NH3+][C@@H](CCP(=O)([O-])[O-])C(=O)O	[NH3+][C@@H](CCP(=O)([O-])[O-])C(=O)[O-],N[C@@H](C[CH-]P(=O)(O)O)C(=O)[O-],N[C@@H](CCP(=O)([O-])O)C(=O)[O-],N[C@@H](CCP(=O)([O-])[O-])C(=O)O,N[C@@H](C[CH-]P(=O)([O-])O)C(=O)O	mol37718	N[C@@H](CCP(=O)(O)O)C(=O)O
5.09999990463257	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=[OH+])CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=[OH+])[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(O)=[OH+]	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O	mol37719	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O
3.04999995231628	QSARToolbox	1	0	CSCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(O)=[OH+],CSCC[C@H](NC(=[OH+])CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=[OH+])[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O	mol37720	CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O
4.15000009536743	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(O)=[OH+],CSCC[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]	mol37721	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O
3.39000010490417	QSARToolbox	1	0	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CSCC[C@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O	CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol37722	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
7.09999990463257	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O	N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O	mol37723	N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
3.07999992370605	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
7.44999980926514	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
2.9300000667572	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](CO)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol37724	N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.30000019073486	QSARToolbox	0	-1	CC(=O)OC[C@H]([NH3+])C(=O)[O-],CC(=O)OC[C@H](N)C(=O)O	CC(=O)OC[C@H](N)C(=O)[O-]	mol37725	CC(=O)OC[C@H](N)C(=O)O
3.16000008583069	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])Oc1ccccc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)([O-])Oc1ccccc1)C(=O)O	mol37726	CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)Oc1ccccc1)C(=O)O
3.10999989509583	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)O	mol37727	CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O
2.97000002861023	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)O	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
2.02999997138977	QSARToolbox	1	0	CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
8.60000038146973	QSARToolbox	0	-1	N#CCCSC[C@H]([NH3+])C(=O)[O-],N#CCCSC[C@H](N)C(=O)O	N#CCCSC[C@H](N)C(=O)[O-]	mol8516	N#CCCSC[C@H](N)C(=O)O
8.64999961853027	QSARToolbox	0	-1	CCOC(=O)CCSC[C@H]([NH3+])C(=O)[O-],CCOC(=O)CCSC[C@H](N)C(=O)O	CCOC(=O)CCSC[C@H](N)C(=O)[O-]	mol8512	CCOC(=O)CCSC[C@H](N)C(=O)O
8.39999961853027	QSARToolbox	0	-1	CCSSC[C@H]([NH3+])C(=O)[O-],CCSSC[C@H](N)C(=O)O	CCSSC[C@H](N)C(=O)[O-]	mol37728	CCSSC[C@H](N)C(=O)O
8.39999961853027	QSARToolbox	0	-1	N[C@@H](CSSCCO)C(=O)O,[NH3+][C@@H](CSSCCO)C(=O)[O-]	N[C@@H](CSSCCO)C(=O)[O-],N[C@@H](CSSCC[O-])C(=O)O	mol37729	N[C@@H](CSSCCO)C(=O)O
3.21000003814697	QSARToolbox	1	0	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(O)=[OH+])C(=O)NCC(=O)NCC(=O)O,N[C@@H](CSSC[C@H](N)C(=O)NCC(=[OH+])NCC(=O)O)C(=O)NCC(=O)NCC(=O)O,N[C@@H](CSSC[C@H](N)C(=[OH+])NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O	N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-])C(=O)NCC(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-])C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O	mol37730	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	N[C@@H](CSSC[C@H](N)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O,N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)O	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O	mol37731	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
5.92999982833862	QSARToolbox	1	0	NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O	mol13327	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O
1.91999995708466	QSARToolbox	1	0	N[C@@H](C[C@@H](O)C(O)=[OH+])C(=O)O,N[C@@H](C[C@@H]([OH2+])C(=O)O)C(=O)O,N[C@@H](C[C@@H](O)C(=O)O)C(O)=[OH+],[NH3+][C@@H](C[C@@H](O)C(=O)O)C(=O)O	N[C@@H](C[C@@H](O)C(=O)O)C(=O)O,[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)O,[NH3+][C@@H](C[C@@H](O)C(=O)O)C(=O)[O-]	mol37732	N[C@@H](C[C@@H](O)C(=O)O)C(=O)O
5.40000009536743	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]CC(=O)O,N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NCC(=O)O	mol37733	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	mol37733	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol32179	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.09999990463257	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(O)=[OH+],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(O)=[OH+]	mol37734	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)O
2.40000009536743	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
2.25	QSARToolbox	3	2	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.59999990463257	QSARToolbox	2	1	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)O,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O	mol5481	N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O
9.0600004196167	QSARToolbox	0	-1	COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37735	COCC(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.23999977111816	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OC1CCCCC1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC1CCCCC1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC1CCCCC1	mol37736	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1
9.27999973297119	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	CCOC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,CCOC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37737	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.23999977111816	QSARToolbox	1	0	CCOC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	mol37737	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.13000011444092	QSARToolbox	1	0	C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1,C[C@@H](O)COC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,C[C@@H]([OH2+])COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	C[C@@H](O)COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1	mol37738	CC(O)COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
9.28999996185303	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC[C@H]1CCCCO1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC[C@H]1CCCCO1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC[C@H]1CCCCO1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC[C@H]1CCCCO1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OC[C@H]1CCCCO1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC[C@H]1CCCCO1	mol37739	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCO1
9.10000038146973	QSARToolbox	0	-1	CCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,CCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1	CCCOC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,CCCOC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,CCCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37740	CCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
8.93000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCOc1ccccc1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCOc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCOc1ccccc1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCOc1ccccc1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCOc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCCOc1ccccc1	mol37741	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCOc1ccccc1
9.10999965667725	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccc(Cl)cc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccc(Cl)cc1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccc(Cl)cc1	mol37742	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccc(Cl)cc1
7.01999998092651	QSARToolbox	1	0	COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)cc1,COc1ccc(CCOC(=[OH+])[C@@H](N)Cc2ccc(O)c(O)c2)cc1	COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc(O)c([O-])c2)cc1,COc1ccc(CCOC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)cc1,COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc([O-])c(O)c2)cc1	mol37743	COc1ccc(CCOC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)cc1
7.05999994277954	QSARToolbox	1	0	N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OCCc1ccccc1,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccccc1	mol37744	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1
8.97000026702881	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1	mol37745	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1
6.92999982833862	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OCc1ccccc1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1ccccc1	mol37746	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1
3.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=[OH+],N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	mol37747	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
7.53999996185303	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]CC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)[O-]	mol37747	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
7.0	QSARToolbox	1	0	N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NO	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
9.19999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
7.44000005722046	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	CC(C)C[C@H]([N-]C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O	mol37748	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
9.72000026702881	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H]([N-]C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-]	mol37749	NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
9.97999954223633	QSARToolbox	-1	-2	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol37750	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
7.30999994277954	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(OC)cc1	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1	mol5488	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1
3.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.38000011444092	QSARToolbox	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.61999988555908	QSARToolbox	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.01999998092651	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](CO)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	mol37751	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
3.23000001907349	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol37752	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0100002288818	QSARToolbox	-1	-2	N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O	mol37752	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.26000022888184	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccccc1	NC(=O)[C@@H](N)Cc1ccccc1	mol5440	NC(=O)[C@@H](N)Cc1ccccc1
2.72000002861023	QSARToolbox	1	0	[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O,[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
1.64999997615814	QSARToolbox	2	1	[NH3+][C@@H](Cc1nc[nH]c1I)C(O)=[OH+],N[C@@H](Cc1[nH+]c[nH]c1I)C(O)=[OH+],[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@@H](Cc1nc[nH]c1I)C(=O)O,N[C@@H](Cc1nc[nH]c1I)C(O)=[OH+],N[C@@H](Cc1[nH+]c[nH]c1I)C(=O)O	mol37753	N[C@@H](Cc1nc[nH]c1I)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
4.21000003814697	QSARToolbox	-1	-2	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C-](O)[C@@H]([O-])[C@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)[O-],O=C(O)[C@@H]([O-])[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)[O-],O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)[O-],O=C(O)[C@@H]([O-])[C@H](O)[C@@H]([O-])C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@@H](O)[C@H](O)C(=O)O,O=C(O)[C-](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],O=C(O)[C-](O)C(O)[C-](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
1.70000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O	O=C(O)[C@H]([O-])[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C-](O)[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)[O-],O=C(O)[C@H](O)[C@@H](OP(=O)([O-])O)C(=O)O,O=C([O-])[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C-](OP(=O)(O)O)[C@@H](O)C(=O)O	mol37755	O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1O	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H]([O-])[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H]([O-])C(=O)O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1[O-],O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C-]1O	mol37756	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1O
2.75999999046326	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1O	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H]([O-])[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1[O-],O=C1O[C@H]([C@@H](O)C(=O)[O-])[C@H](O)[C@@H]1O,O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C-]1O,O=C1O[C@H]([C@@H]([O-])C(=O)O)[C@H](O)[C@@H]1O	mol37757	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1O
3.28999996185303	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@@H]([O-])C(=O)O,O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C-](O)C(=O)O	O=C(O)C[C@H](C(=O)O)[C@@H]([O-])C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@@H]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)[C@@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)O)[C-](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C-](O)C(=O)O,O=C([O-])C[C@H](C(=O)O)[C@@H]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)[C-](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C-]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	mol37758	O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O
3.25	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C@@H]([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	mol37759	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
9.13000011444092	QSARToolbox	1	0	[NH3+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO	NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	mol37760	NC[C@H](O)C(O)C(O)C(O)CO
3.48000001907349	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)CO	O=C(O)[C@H](O)[C@@H]([O-])CO,O=C(O)[C-](O)[C@@H](O)CO,O=C(O)[C@H]([O-])[C@@H](O)CO,O=C([O-])[C@H](O)[C@@H](O)CO,O=C(O)[C@H](O)[C@@H](O)C[O-]	mol37761	O=C(O)[C@H](O)[C@@H](O)CO
2.80999994277954	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H]([O-])CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37762	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
2.53999996185303	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H]([O-])CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37762	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
10.1000003814697	QSARToolbox	-1	-2	O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc(Cl)cc2)=C1[O-]	O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc(Cl)cc2)=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc(Cl)cc2)=C1[O-]	mol37763	O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc(Cl)cc2)=C1O
8.14999961853027	QSARToolbox	1	0	CCC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CCC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol33192	CCC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
9.67000007629395	QSARToolbox	1	0	CC[C@H](C)[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CC[C@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1	mol3587	CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
9.47000026702881	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	[NH3+][C@@H]1CCCC[C@@H]1CCN1CCCCC1,N[C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	mol37764	NC1CCCCC1CCN1CCCCC1
6.25	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	[NH3+][C@@H]1CCCC[C@@H]1CCN1CCCCC1,N[C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	mol37764	NC1CCCCC1CCN1CCCCC1
9.94999980926514	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
7.90000009536743	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
8.63000011444092	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Br)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Br)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Br)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1	mol37765	CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1
-1.70000004768372	QSARToolbox	1	0	Cn1cc(C(=O)O)ccc1=[OH+],Cn1cc(C(O)=[OH+])ccc1=O	Cn1cc(C(=O)O)ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
3.85999989509583	QSARToolbox	0	-1	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)[O-])ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
9.42000007629395	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
9.36999988555908	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
2.47000002861023	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
3.21000003814697	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
12.1999998092651	QSARToolbox	1	0	CN1CCC=CC1=[NH2+]	CN1CCC=CC1=N	mol37766	CN1CCC=CC1=N
13.25	QSARToolbox	1	0	CN1CCC=CC1=[NH2+]	CN1CCC=CC1=N	mol37766	CN1CCC=CC1=N
12.5	QSARToolbox	1	0	Cn1ccc(=[NH2+])cc1	Cn1ccc(=N)cc1	mol3667	Cn1ccc(=N)cc1
8.11999988555908	QSARToolbox	1	0	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	CN(C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
2.57999992370605	QSARToolbox	2	1	C[NH+](C)Cc1cccc[nH+]1	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
7.65999984741211	QSARToolbox	1	0	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	CN(C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
3.39000010490417	QSARToolbox	2	1	C[NH+](C)Cc1cc[nH+]cc1	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
4.42999982833862	QSARToolbox	1	0	Oc1ccc(Cc2cccc[nH+]2)cc1	Oc1ccc(Cc2ccccn2)cc1,[O-]c1ccc(Cc2cccc[nH+]2)cc1	mol37767	Oc1ccc(Cc2ccccn2)cc1
12.6099996566772	QSARToolbox	0	-1	Oc1ccc(Cc2ccccn2)cc1,[O-]c1ccc(Cc2cccc[nH+]2)cc1	[O-]c1ccc(Cc2ccccn2)cc1,Oc1ccc([CH-]c2ccccn2)cc1	mol37767	Oc1ccc(Cc2ccccn2)cc1
8.51000022888184	QSARToolbox	1	0	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.60999989509583	QSARToolbox	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	mol2443	c1ccc(CN2CCCCC2)nc1
7.88000011444092	QSARToolbox	1	0	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.90000009536743	QSARToolbox	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
9.10000038146973	QSARToolbox	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	c1ccc([C@H]2CCCCN2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
2.0	QSARToolbox	2	1	c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	mol3780	c1ccc(C2CCCCN2)nc1
9.39000034332275	QSARToolbox	1	0	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.59999990463257	QSARToolbox	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.27000045776367	QSARToolbox	1	0	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.65000009536743	QSARToolbox	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	mol1290	c1cc(CCN2CCCC2)ccn1
8.5600004196167	QSARToolbox	1	0	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	c1ccc(CN2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
2.53999996185303	QSARToolbox	2	1	c1ccc(C[NH+]2CCCC2)[nH+]c1	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
8.15999984741211	QSARToolbox	1	0	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	c1cc(CN2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
3.38000011444092	QSARToolbox	2	1	c1cc(C[NH+]2CCCC2)cc[nH+]1	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
9.52999973297119	QSARToolbox	1	0	CC1=CCCC[NH2+]1	CC1=CCCCN1	mol1294	CC1=CCCCN1
3.55999994277954	QSARToolbox	1	0	CCCO[NH+]=Cc1ccncc1,CCCON=Cc1cc[nH+]cc1	CCCON=Cc1ccncc1	mol3816	CCCON=Cc1ccncc1
0.300000011920929	QSARToolbox	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol3831	CCCCOC(=O)c1ccc[n+]([O-])c1
2.29999995231628	QSARToolbox	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol1297	[O-][n+]1ccc(O)cc1
5.76000022888184	QSARToolbox	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
1.0	QSARToolbox	2	1	CC(=[OH+])N(C)c1cc[n+](O)cc1	CC(=O)N(C)c1cc[n+](O)cc1	mol3842	CC(=O)N(C)c1cc[n+]([O-])cc1
9.43900012969971	QSARToolbox	1	0	CCN1CCC[C@@H]1[NH+](C)C,CC[NH+]1CCC[C@@H]1N(C)C	CCN1CCC[C@@H]1N(C)C	mol33196	CCN1CCCC1N(C)C
5.97700023651123	QSARToolbox	2	1	CC[NH+]1CCC[C@@H]1[NH+](C)C	CCN1CCC[C@@H]1[NH+](C)C,CC[NH+]1CCC[C@@H]1N(C)C	mol33196	CCN1CCCC1N(C)C
7.59999990463257	QSARToolbox	1	0	C1=C(Cc2ccccc2)[NH2+]CC1	C1=C(Cc2ccccc2)NCC1	mol1312	C1=C(Cc2ccccc2)NCC1
7.90999984741211	QSARToolbox	1	0	C1=C(C2CCCCC2)[NH2+]CC1	C1=C(C2CCCCC2)NCC1	mol2448	C1=C(C2CCCCC2)NCC1
6.57000017166138	QSARToolbox	1	0	CCC1=CCC[NH2+]1	CCC1=CCCN1	mol1314	CCC1=CCCN1
7.86999988555908	QSARToolbox	1	0	CCC1=CCC[NH2+]1	CCC1=CCCN1	mol1314	CCC1=CCCN1
6.69000005722046	QSARToolbox	1	0	C1=C(c2ccccc2)[NH2+]CC1	C1=C(c2ccccc2)NCC1	mol2451	C1=C(c2ccccc2)NCC1
7.55000019073486	QSARToolbox	1	0	Cc1ccc(C2=CCC[NH2+]2)cc1	Cc1ccc(C2=CCCN2)cc1	mol1315	Cc1ccc(C2=CCCN2)cc1
6.96999979019165	QSARToolbox	1	0	CC(=O)OCC[C@@H]1CNC=[NH+]1,CC(=[OH+])OCC[C@@H]1CNC=N1	CC(=O)OCC[C@@H]1CNC=N1	mol33608	CC(=O)OCCC1CNC=N1
9.36999988555908	QSARToolbox	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
4.71000003814697	QSARToolbox	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
9.5	QSARToolbox	1	0	CNC(=N)c1[nH+]c[nH]c1N,CNC(=[NH2+])c1nc[nH]c1N,CNC(=N)c1nc[nH]c1[NH3+]	CNC(=N)c1nc[nH]c1N	mol37770	CNC(=N)c1nc[nH]c1N
6.23000001907349	QSARToolbox	1	0	Cn1c[nH+]c(Cl)c1	Cn1cnc(Cl)c1	mol3906	Cn1cnc(Cl)c1
4.53000020980835	QSARToolbox	2	1	c1c[nH+]c(C2=[NH+]CCN2)[nH]1	c1c[nH+]c(C2=NCCN2)[nH]1,c1c[nH]c(C2=[NH+]CCN2)n1	mol37771	c1c[nH]c(C2=NCCN2)n1
5.78800010681152	QSARToolbox	1	0	Cn1c[nH+]c(-c2ccccc2)c1	Cn1cnc(-c2ccccc2)c1	mol3918	Cn1cnc(-c2ccccc2)c1
5.42000007629395	QSARToolbox	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
9.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CN(C)CC[C@H](C1=NCCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
7.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
9.77999973297119	QSARToolbox	1	0	c1ccc(C(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(C(CC2=NCCN2)c2ccccc2)cc1	mol37773	c1ccc(C(CC2=NCCN2)c2ccccc2)cc1
-1.0	QSARToolbox	1	0	Cc1cco[nH+]1	Cc1ccon1	mol3938	Cc1ccon1
6.67999982833862	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1	mol37774	CCC(=O)C(CC(C)N1CCCOCC1)(c1ccccc1)c1ccccc1
7.69999980926514	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1	mol37774	CCC(=O)C(CC(C)N1CCCOCC1)(c1ccccc1)c1ccccc1
7.96999979019165	QSARToolbox	1	0	C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1,CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	CN1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	mol3961	CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
8.10000038146973	QSARToolbox	1	0	CN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1,C[NH+]1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	CN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	mol3962	CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
8.22999954223633	QSARToolbox	1	0	C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol33592	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
8.21000003814697	QSARToolbox	1	0	Cc1ccc(C(c2ccc(C)cc2)N2CC[NH+](C)CC2)cc1,Cc1ccc(C(c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1	mol33198	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1
5.48999977111816	QSARToolbox	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
9.43000030517578	QSARToolbox	1	0	CNc1nc(C)c(C)[nH+]c1C(=N)N,CNc1nc(C)c(C)nc1C(N)=[NH2+],CNc1[nH+]c(C)c(C)nc1C(=N)N,C[NH2+]c1nc(C)c(C)nc1C(=N)N	CNc1nc(C)c(C)nc1C(=N)N	mol3972	CNc1nc(C)c(C)nc1C(=N)N
8.96000003814697	QSARToolbox	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
2.90000009536743	QSARToolbox	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.98000001907349	QSARToolbox	1	0	O=C(Cc1cncc[nH+]1)c1ccccn1,O=C(Cc1c[nH+]ccn1)c1ccccn1,O=C(Cc1cnccn1)c1cccc[nH+]1	O=C(Cc1cnccn1)c1ccccn1	mol3995	O=C(Cc1cnccn1)c1ccccn1
1.21000003814697	QSARToolbox	2	1	O=C(Cc1c[nH+]cc[nH+]1)c1ccccn1,O=C(Cc1cncc[nH+]1)c1cccc[nH+]1,O=C(Cc1c[nH+]ccn1)c1cccc[nH+]1	O=C(Cc1cncc[nH+]1)c1ccccn1,O=C(Cc1c[nH+]ccn1)c1ccccn1,O=C(Cc1cnccn1)c1cccc[nH+]1	mol3995	O=C(Cc1cnccn1)c1ccccn1
3.42000007629395	QSARToolbox	1	0	O=C(Cc1cncc[nH+]1)c1cccnc1,O=C(Cc1cnccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]ccn1)c1cccnc1	O=C(Cc1cnccn1)c1cccnc1	mol3996	O=C(Cc1cnccn1)c1cccnc1
1.52999997138977	QSARToolbox	2	1	O=C(Cc1c[nH+]ccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]cc[nH+]1)c1cccnc1,O=C(Cc1cncc[nH+]1)c1ccc[nH+]c1	O=C(Cc1cncc[nH+]1)c1cccnc1,O=C(Cc1cnccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]ccn1)c1cccnc1	mol3996	O=C(Cc1cnccn1)c1cccnc1
2.09999990463257	QSARToolbox	1	0	CC1(C)C(=O)N[NH+]=C1N	CC1(C)C(=O)NN=C1N	mol4002	CC1(C)C(=O)NN=C1N
3.10999989509583	QSARToolbox	1	0	Cc1ccn(C)[nH+]1	Cc1ccn(C)n1	mol4011	Cc1ccn(C)n1
1.20000004768372	QSARToolbox	1	0	Cn1ccc(=O)c[nH+]1	Cn1ccc(=O)cn1	mol4022	Cn1ccc(=O)cn1
-2.09999990463257	QSARToolbox	1	0	Cn1[nH+]cccc1=O	Cn1ncccc1=O	mol4023	Cn1ncccc1=O
-0.829999983310699	QSARToolbox	1	0	Cn1ccc(=S)c[nH+]1	Cn1ccc(=S)cn1	mol4024	Cn1ccc(=S)cn1
-2.95000004768372	QSARToolbox	1	0	Cn1[nH+]cccc1=S	Cn1ncccc1=S	mol4025	Cn1ncccc1=S
3.5	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.48000001907349	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
9.85000038146973	QSARToolbox	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
3.59999990463257	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)O)c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c([NH3+])c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c([NH3+])c(NCC(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c([NH2+]CC(=O)[O-])[nH+]1,CCOc1[nH+]c(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)O)[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
7.32999992370606	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
2.99000000953674	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)O)c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c([NH3+])c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c([NH3+])c(NCC(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c([NH2+]CC(=O)[O-])[nH+]1,CCOc1[nH+]c(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)O)[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
6.69999980926514	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
8.26000022888184	QSARToolbox	1	0	CN(C)CCCC(C#[NH+])(c1ccccc1)c1ccccc1,C[NH+](C)CCCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCCC(C#N)(c1ccccc1)c1ccccc1	mol37776	CN(C)CCCC(C#N)(c1ccccc1)c1ccccc1
4.1100001335144	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
1.36000001430511	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
3.84999990463257	QSARToolbox	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
-1.0	QSARToolbox	2	1	c1c[nH+]c2nc[nH+]cc2c1,c1cnc2[nH+]c[nH+]cc2c1,c1c[nH+]c2[nH+]cncc2c1	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	mol8016	c1cnc2ncncc2c1
3.95000004768372	QSARToolbox	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.96000003814697	QSARToolbox	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.54999995231628	QSARToolbox	1	0	O=[N+]([O-])c1cccc2cc[nH+]cc12	O=[N+]([O-])c1cccc2ccncc12	mol4343	O=[N+]([O-])c1cccc2ccncc12
3.84999990463257	QSARToolbox	1	0	Clc1ccc2ccc[nH+]c2c1	Clc1ccc2cccnc2c1	mol4380	Clc1ccc2cccnc2c1
9.5	QSARToolbox	1	0	C[NH+](C)[C@H]1CCc2ccccc2C1	CN(C)[C@H]1CCc2ccccc2C1	mol3542	CN(C)C1CCc2ccccc2C1
5.6399998664856	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
8.42000007629395	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.39999961853027	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.65999984741211	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
3.90000009536743	QSARToolbox	1	0	Cc1cccc2cc3cccc(N)c3[nH+]c12,Cc1cccc2cc3cccc([NH3+])c3nc12	Cc1cccc2cc3cccc(N)c3nc12	mol8371	Cc1cccc2cc3cccc(N)c3nc12
5.67999982833862	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.69999980926514	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
3.29999995231628	QSARToolbox	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@@H]3C[C@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
7.44000005722046	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
9.27000045776367	QSARToolbox	-3	-4	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
3.29999995231628	QSARToolbox	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
7.67999982833862	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
9.6899995803833	QSARToolbox	-3	-4	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
4.26999998092651	QSARToolbox	0	-1	O=c1c(Br)cc(Br)cc(Br)c1O	O=c1c(Br)cc(Br)cc(Br)c1[O-]	mol10028	O=c1c(Br)cc(Br)cc(Br)c1O
1.89999997615814	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.1800000667572	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
1.85000002384186	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
9.71000003814697	QSARToolbox	1	0	CC[NH+](CC)CCCOC(=O)C=Cc1ccccc1	CCN(CC)CCCOC(=O)C=Cc1ccccc1	mol3451	CCN(CC)CCCOC(=O)C=Cc1ccccc1
4.09999990463257	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)cc1O	O=C([O-])C=Cc1ccc(O)cc1O,O=C(O)C=Cc1ccc(O)cc1[O-],O=C(O)C=Cc1ccc([O-])cc1O	mol33076	O=C(O)C=Cc1ccc(O)cc1O
3.52999997138977	QSARToolbox	1	0	Clc1ccc2[nH+]cncc2c1,Clc1ccc2nc[nH+]cc2c1	Clc1ccc2ncncc2c1	mol4609	Clc1ccc2ncncc2c1
4.5	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
2.95000004768372	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.51999998092651	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
3.57999992370605	QSARToolbox	1	0	Cc1nc(C)c2ccccc2[nH+]1,Cc1nc2ccccc2c(C)[nH+]1	Cc1nc(C)c2ccccc2n1	mol4630	Cc1nc(C)c2ccccc2n1
0.589999973773956	QSARToolbox	1	0	CSc1nccc[nH+]1	CSc1ncccn1	mol4219	CSc1ncccn1
3.78999996185303	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	mol32979	O=C(O)C1CCC1C(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol32979	O=C(O)C1CCC1C(=O)O
6.25	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21
6.11999988555908	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21
7.59000015258789	QSARToolbox	0	-1	Cc1cc(Cl)c(O)c(Cl)c1C	Cc1cc(Cl)c([O-])c(Cl)c1C	mol10597	Cc1cc(Cl)c(O)c(Cl)c1C
1.27999997138977	QSARToolbox	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
3.53999996185303	QSARToolbox	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.89000034332275	QSARToolbox	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
4.5	QSARToolbox	0	-1	Nc1cccc([As](=O)(O)O)c1,[NH3+]c1cccc([As](=O)([O-])O)c1	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	mol5303	Nc1cccc([As](=O)(O)O)c1
8.61999988555908	QSARToolbox	-1	-2	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	Nc1cccc([As](=O)([O-])[O-])c1	mol5303	Nc1cccc([As](=O)(O)O)c1
-1.22000002861023	QSARToolbox	1	0	Cn1ccccc1=[SH+]	Cn1ccccc1=S	mol3674	Cn1ccccc1=S
-1.62000000476837	QSARToolbox	1	0	Cn1ccccc1=[SH+]	Cn1ccccc1=S	mol3674	Cn1ccccc1=S
8.0	QSARToolbox	1	0	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.17000007629395	QSARToolbox	2	1	C[NH+](C)Cc1ccc[nH+]c1	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
8.36999988555908	QSARToolbox	0	-1	Cc1cc(Cl)c(C)c(Cl)c1O	Cc1cc(Cl)c(C)c(Cl)c1[O-]	mol10595	Cc1cc(Cl)c(C)c(Cl)c1O
4.8899998664856	QSARToolbox	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
4.78000020980835	QSARToolbox	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
4.92000007629395	QSARToolbox	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
9.65999984741211	QSARToolbox	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol21811	CC1CNC(C)CN1
5.19999980926514	QSARToolbox	2	1	C[C@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@H]1C[NH2+][C@@H](C)CN1	mol21811	CC1CNC(C)CN1
1.50999999046326	QSARToolbox	1	0	Sc1[nH+]cnc2ccccc12,Sc1nc[nH+]c2ccccc12	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
8.47000026702881	QSARToolbox	0	-1	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	[S-]c1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
8.9399995803833	QSARToolbox	1	0	COc1ccc2[nH+]c3ccc(Cl)cc3c(N)c2c1,COc1ccc2nc3ccc(Cl)cc3c([NH3+])c2c1	COc1ccc2nc3ccc(Cl)cc3c(N)c2c1	mol37778	COc1ccc2nc3ccc(Cl)cc3c(N)c2c1
1.26999998092651	QSARToolbox	1	0	CCOc1nccc[nH+]1	CCOc1ncccn1	mol7433	CCOc1ncccn1
2.80999994277954	QSARToolbox	1	0	Clc1ccc2[nH+]ccc(Cl)c2c1	Clc1ccc2nccc(Cl)c2c1	mol4395	Clc1ccc2nccc(Cl)c2c1
3.86999988555908	QSARToolbox	1	0	Brc1ccc2ccc[nH+]c2c1	Brc1ccc2cccnc2c1	mol4367	Brc1ccc2cccnc2c1
3.44000005722046	QSARToolbox	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
4.38000011444092	QSARToolbox	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
3.24000000953674	QSARToolbox	1	0	CN(C)c1c[nH+]ccn1,CN(C)c1cncc[nH+]1,C[NH+](C)c1cnccn1	CN(C)c1cnccn1	mol3987	CN(C)c1cnccn1
5.98999977111816	QSARToolbox	1	0	Nc1cc([NH3+])ncn1,Nc1cc(N)[nH+]cn1	Nc1cc(N)ncn1	mol4127	Nc1cc(N)ncn1
-0.140000000596046	QSARToolbox	1	0	[NH3+]c1ccc([S-])n[nH+]1,[NH3+]c1ccc(S)nn1,Nc1ccc(S)[nH+]n1,Nc1ccc(S)n[nH+]1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
9.5	QSARToolbox	0	-1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	Nc1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
-1.60000002384186	QSARToolbox	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
1.80999994277954	QSARToolbox	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
1.60000002384186	QSARToolbox	1	0	CSc1ncc2ccccc2[nH+]1,CSc1nc2ccccc2c[nH+]1	CSc1ncc2ccccc2n1	mol4645	CSc1ncc2ccccc2n1
1.5349999666214	QSARToolbox	1	0	C[NH+](C)c1ccc(S(N)(=O)=O)cc1,CN(C)c1ccc(S([NH3+])(=O)=O)cc1	CN(C)c1ccc(S(N)(=O)=O)cc1	mol37779	CN(C)c1ccc(S(N)(=O)=O)cc1
3.98000001907349	QSARToolbox	1	0	COc1ccnc(C)[nH+]1,COc1cc[nH+]c(C)n1	COc1ccnc(C)n1	mol7490	COc1ccnc(C)n1
3.39000010490417	QSARToolbox	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
2.3199999332428	QSARToolbox	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
3.61999988555908	QSARToolbox	1	0	Oc1cccc2nc[nH+]cc12,Oc1cccc2[nH+]cncc12,[O-]c1cccc2[nH+]c[nH+]cc12	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	mol1428	Oc1cccc2ncncc12
7.40999984741211	QSARToolbox	0	-1	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	[O-]c1cccc2ncncc12	mol1428	Oc1cccc2ncncc12
3.60999989509583	QSARToolbox	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
2.25999999046326	QSARToolbox	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
3.73000001907349	QSARToolbox	1	0	Clc1cccc2nc[nH+]cc12,Clc1cccc2[nH+]cncc12	Clc1cccc2ncncc12	mol4608	Clc1cccc2ncncc12
3.73000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]cncc12,O=[N+]([O-])c1cccc2nc[nH+]cc12	O=[N+]([O-])c1cccc2ncncc12	mol4647	O=[N+]([O-])c1cccc2ncncc12
2.82999992370605	QSARToolbox	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
2.09999990463257	QSARToolbox	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
3.39000010490417	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
2.13000011444092	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
4.15999984741211	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
3.20000004768372	QSARToolbox	1	0	Oc1ccc2cnc[nH+]c2c1,Oc1ccc2c[nH+]cnc2c1,[O-]c1ccc2c[nH+]c[nH+]c2c1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
7.3899998664856	QSARToolbox	0	-1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	[O-]c1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
3.15000009536743	QSARToolbox	1	0	Cc1ccc2cnc[nH+]c2c1,Cc1ccc2c[nH+]cnc2c1	Cc1ccc2cncnc2c1	mol4643	Cc1ccc2cncnc2c1
3.25	QSARToolbox	1	0	Clc1ccc2c[nH+]cnc2c1,Clc1ccc2cnc[nH+]c2c1	Clc1ccc2cncnc2c1	mol4610	Clc1ccc2cncnc2c1
3.49000000953674	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.50999999046326	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
1.92999994754791	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.1800000667572	QSARToolbox	1	0	Cc1cccc2c[nH+]cnc12,Cc1cccc2cnc[nH+]c12	Cc1cccc2cncnc12	mol4644	Cc1cccc2cncnc12
3.27999997138977	QSARToolbox	1	0	Clc1cccc2c[nH+]cnc12,Clc1cccc2cnc[nH+]c12	Clc1cccc2cncnc12	mol4611	Clc1cccc2cncnc12
3.98000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cccc2cnc[nH+]c12,O=[N+]([O-])c1cccc2c[nH+]cnc12	O=[N+]([O-])c1cccc2cncnc12	mol4650	O=[N+]([O-])c1cccc2cncnc12
2.86999988555908	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.80999994277954	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
-1.74000000953674	QSARToolbox	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
8.30000019073486	QSARToolbox	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.16000008583069	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
0.72000002861023	QSARToolbox	1	0	O=[N+]([O-])c1cnc[nH+]c1	O=[N+]([O-])c1cncnc1	mol7510	O=[N+]([O-])c1cncnc1
6.09999990463257	QSARToolbox	0	-1	COc1cc(O)ccc1[N+](=O)[O-]	COc1cc([O-])ccc1[N+](=O)[O-]	mol10164	COc1cc(O)ccc1[N+](=O)[O-]
-1.6599999666214	QSARToolbox	1	0	CS(=O)(=O)c1c[nH+]c2ccccc2n1,CS(=O)(=O)c1cnc2ccccc2[nH+]1	CS(=O)(=O)c1cnc2ccccc2n1	mol7949	CS(=O)(=O)c1cnc2ccccc2n1
2.49000000953674	QSARToolbox	1	0	N#Cc1cncnc1[NH3+],N#Cc1cnc[nH+]c1N,N#Cc1c[nH+]cnc1N	N#Cc1cncnc1N	mol7025	N#Cc1cncnc1N
10.1999998092651	QSARToolbox	-1	-2	O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]	O=C1O[C@H]([C@@H]([O-])C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]	mol37780	O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O
5.5	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1	mol37781	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@@H](O)CO)N1
13.3500003814697	QSARToolbox	-1	-2	[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-][C@H]([C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)CO	[O-]C[C@H](O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]([O-])CO,[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,[O-][C@@H]([C@H]([O-])[C@H](O)CO)[C@@H](O)[C@@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C[O-],[O-][C@H]([C@@H](O)[C@@H]([O-])CO)[C@H](O)[C@H](O)CO,[O-][C@H]([C@@H](O)[C@H](O)[C@H]([O-])CO)[C@@H](O)CO,[O-]C[C@H]([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])CO,[O-][C@H]([C@@H](O)[C@H]([O-])[C@H](O)CO)[C@@H](O)CO,[O-]C[C@H](O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	mol37782	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
2.25999999046326	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	mol37783	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1
4.5	QSARToolbox	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)CO)C(O)=C1[O-]	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
2.99000000953674	QSARToolbox	1	0	OC(=[OH+])[C@@H](O)Cc1c[nH]cn1,O=C(O)[C@@H](O)Cc1c[nH]c[nH+]1,O=C(O)[C@@H]([OH2+])Cc1c[nH]cn1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	mol37784	O=C(O)[C@@H](O)Cc1c[nH]cn1
2.60999989509583	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](O)c1ccccc1	O=C([O-])[C@@H](Cl)[C@@H](O)c1ccccc1,O=C(O)[C@@H](Cl)[C@@H]([O-])c1ccccc1,O=C(O)[C-](Cl)[C@@H](O)c1ccccc1	mol37785	O=C(O)[C@@H](Cl)[C@@H](O)c1ccccc1
5.94000005722046	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
6.98999977111816	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
8.64999961853027	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.92000007629395	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.90999984741211	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
5.84999990463257	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
2.96000003814697	QSARToolbox	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
3.53999996185303	QSARToolbox	0	-1	O=C(O)[C@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@H](P)C(=O)O	mol12861	O=C(O)[C@H](P)CC[C@H](P)C(=O)O
2.79999995231628	QSARToolbox	-1	-2	O=C([O-])[C@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C(O)[C-]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C([O-])[C-]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol37786	O=C(O)[C@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1
2.8199999332428	QSARToolbox	-1	-2	O=C(O)[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C@@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	O=C([O-])[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1	mol37787	O=C(O)[C@@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1
1.0	QSARToolbox	2	1	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2[O-])[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol37788	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
2.54999995231628	QSARToolbox	2	1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1,CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	mol37789	CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O	mol37790	O=C(O)[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O
9.71000003814697	QSARToolbox	-1	-2	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol37791	CC(CS)C(=O)N1CCC[C@H]1C(=O)O
11.6700000762939	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[O-]	mol37792	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
3.10999989509583	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(O)=[OH+],NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-]	mol37793	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)O,NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(O)=[OH+]	[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	mol37794	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
11.5799999237061	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)[N-]CC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)NCC(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)[O-]	mol37795	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O
2.78999996185303	QSARToolbox	0	-1	CC(=O)N1CCC[C@H]1C(=O)O	CC(=O)N1CCC[C@H]1C(=O)[O-]	mol37796	CC(=O)N1CCC[C@H]1C(=O)O
4.42999982833862	QSARToolbox	2	1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	mol37797	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
5.63000011444092	QSARToolbox	1	0	O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1,O=C1N[C@H](Cc2cnc[nH]2)C(=[OH+])N[C@@H]1Cc1cnc[nH]1	O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1	mol37798	O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1
15.6999998092651	QSARToolbox	-1	-2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	mol37799	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
15.7299995422363	QSARToolbox	-2	-3	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC1=O	""	mol37800	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
15.6999998092651	QSARToolbox	-1	-2	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	mol37801	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
6.34999990463257	QSARToolbox	2	1	COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1,COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	mol37802	COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
1.17999994754791	QSARToolbox	2	1	COC(=O)[C@@H]1N[C@@H]([C@H](NC(=[OH+])Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=[OH+])[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1	COC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1	mol37803	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1
3.79999995231628	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1	mol37804	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
3.65000009536743	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1	mol37804	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
5.1399998664856	QSARToolbox	-1	-2	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O	CC1(C)S[C@H]([C@H]([N-]C(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]	mol31816	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
3.29999995231628	QSARToolbox	0	-1	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H]([O-])CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H]([O-])[C@H](O)CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C[O-],CC(=O)[N-][C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO,CC(=O)N[C@@H]1CC[C@]([O-])(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	mol37805	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
3.90000009536743	QSARToolbox	0	-1	O=C1S[C@@H]([C@H](O)CO)C(O)=C1O	O=C1S[C@@H]([C@H](O)C[O-])C(O)=C1O,O=C1S[C@@H]([C@H](O)CO)C([O-])=C1O,O=C1S[C@@H]([C@H](O)CO)C(O)=C1[O-],O=C1S[C@@H]([C@H]([O-])CO)C(O)=C1O	mol37806	O=C1S[C@@H]([C@H](O)CO)C(O)=C1O
2.70000004768372	QSARToolbox	0	-1	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)[O-])[C@]2(C)C(=O)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)[CH-][C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C-]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13	mol37807	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(CC4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13
7.69999980926514	QSARToolbox	1	0	O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12,[OH+]=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	mol37809	O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12
7.69999980926514	QSARToolbox	1	0	[OH+]=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12,O=C1[C@H]2C[C@H](C[NH+]3CCCC[C@H]23)C2=CCCCN12	O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12	mol37810	O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12
6.3600001335144	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	mol12778	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.96999979019165	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	mol37811	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1N
6.67999982833862	QSARToolbox	2	1	[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
7.5	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3[NH+]1CC2,COc1cc2c(cc1OC)[C@@H]1CC[NH+]3CCC[C@@H]3N1CC2	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3N1CC2	mol37812	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3N1CC2
11.4799995422363	QSARToolbox	1	0	OCCC[C@H]1CC[C@H]2CCC[NH+]21,[OH2+]CCC[C@H]1CC[C@H]2CCCN21	OCCC[C@H]1CC[C@H]2CCCN21	mol37813	OCCC[C@H]1CC[C@H]2CCCN21
11.1700000762939	QSARToolbox	1	0	OCCC[C@@H]1CC[C@H]2CCC[NH+]12,[OH2+]CCC[C@@H]1CC[C@H]2CCCN12	OCCC[C@@H]1CC[C@H]2CCCN12	mol37814	OCCC[C@@H]1CC[C@H]2CCCN12
6.40000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H]2CCC[C@H]21	O=C([O-])[C@@H]1CC[C@H]2CCC[C@H]21	mol37815	O=C(O)[C@@H]1CC[C@H]2CCC[C@H]21
2.8199999332428	QSARToolbox	0	-1	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@]1(Cl)[C@@H]2CCC[C@@H]21	mol13149	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21
6.38000011444092	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H]2CCC[C@H]21	O=C([O-])[C@H]1CC[C@H]2CCC[C@H]21	mol37816	O=C(O)[C@H]1CC[C@H]2CCC[C@H]21
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@@]1(Cl)[C@@H]2CCC[C@@H]21	mol13150	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21
5.19999980926514	QSARToolbox	-1	-2	""	""	mol37817	CC(C)C[C@H]1O[C@@H]2[C@@H]3CC[C@@H]([C@@H]2O1)[C@H](C(=O)O)[C@@H]3C(=O)O
5.34000015258789	QSARToolbox	1	0	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H]([OH2+])CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc([O-])c3O[C@H]1[C@@H](O)CC[C@H]2CC4	mol31829	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4
8.84000015258789	QSARToolbox	1	0	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14399	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.73999977111816	QSARToolbox	1	0	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14799	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.81999969482422	QSARToolbox	1	0	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15591	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.78999996185303	QSARToolbox	1	0	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15592	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
9.06999969482422	QSARToolbox	1	0	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc([NH3+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14402	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.85999965667725	QSARToolbox	1	0	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15596	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.89999961853027	QSARToolbox	1	0	CCSc1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol37818	CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
8.69999980926514	QSARToolbox	1	0	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14384	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.69999980926514	QSARToolbox	1	0	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14423	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.89999961853027	QSARToolbox	1	0	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol14385	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
8.92000007629395	QSARToolbox	1	0	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14358	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.86999988555908	QSARToolbox	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(S([NH3+])(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14359	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.69999980926514	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14400	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.72999954223633	QSARToolbox	1	0	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15593	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.92000007629395	QSARToolbox	1	0	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15590	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.85999965667725	QSARToolbox	1	0	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c([NH3+])cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15597	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.77999973297119	QSARToolbox	1	0	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14398	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.60999965667725	QSARToolbox	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol14401	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
8.68000030517578	QSARToolbox	1	0	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol14367	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2
8.88000011444092	QSARToolbox	1	0	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15008	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
2.86999988555908	QSARToolbox	0	-1	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1C[CH-]C2=O,C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])O)cc4CC[C@H]3[C@@H]1CCC2=O	mol37819	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
8.64999961853027	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#[NH+])[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CC[NH+]([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1	mol37820	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1
10.5200004577637	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	mol37821	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
7.42000007629395	QSARToolbox	4	3	CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CCN([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1	mol37822	CN1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(CN)[C@@H]3CN(C)C[C@@H]32)CC1
8.97999954223633	QSARToolbox	2	1	C[NH+]1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)[NH+]1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C)[NH+]1CCN([C@@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1	mol37823	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
9.19999980926514	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	mol37824	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
2.15000009536743	QSARToolbox	1	0	O=C(O)C1=NO[C@H]2CN[C@H](C(O)=[OH+])[C@@H]12,O=C(O)C1=[NH+]O[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C(O)[C@H]1NC[C@@H]2ON=C(C(O)=[OH+])[C@@H]21,O=C(O)C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C(O)C1=NO[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12,O=C([O-])C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12	O=C([O-])C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C([O-])C1=[NH+]O[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C(O)C1=NO[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C([O-])C1=NO[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12,O=C(O)C1=NO[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C(O)C1=[NH+]O[C@H]2CN[C@H](C(=O)[O-])[C@@H]12	mol37825	O=C(O)C1=NO[C@H]2CN[C@H](C(=O)O)[C@@H]12
5.09999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21	O=C(O)[C@H]1NC[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21	mol37826	O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21
1.89999997615814	QSARToolbox	1	0	O=C(O)[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,OC(=[OH+])[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=[NH+]O[C@@H]21	O=C(O)[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21	mol37826	O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21
7.67999982833862	QSARToolbox	1	0	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#[NH+])[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CC[NH+]([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1	mol37827	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
7.40999984741211	QSARToolbox	5	4	CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	mol37828	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(CN)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
4.90000009536743	QSARToolbox	1	0	COC[C@]12C[NH+](N=O)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC	COC[C@]12CN(N=O)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC	mol37829	COC[C@]12CN(N=O)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
9.85000038146973	QSARToolbox	0	-1	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)[NH+]1C	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)N1C	mol15307	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C
3.0	QSARToolbox	0	-1	CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2N(C(=O)[CH-]c3ccccc3)CC(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)[O-]	mol37831	CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)O
3.63000011444092	QSARToolbox	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.78999996185303	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.65000009536743	QSARToolbox	0	-1	C[C@@H]1CC[C@]([NH3+])(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1,C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1	C[C@@H]1CC[C@](N)(C(=O)[N-][C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1,C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1	mol37832	CC1CCC(N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1
2.66000008583069	QSARToolbox	0	-1	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],CCCCCCCC(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol37833	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
2.79999995231628	QSARToolbox	0	-1	Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	Cc1ccc(O[CH-]C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1,Cc1ccc(OCC(=O)[N-][C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1,Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1	mol37834	Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1
2.83999991416931	QSARToolbox	1	0	CC/C=C/CC(=O)N[C@@H]1C(=[OH+])N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,CC/C=C/CC(=[OH+])N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(O)=[OH+]	CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol37835	CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
5.09999990463257	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO	CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1CO,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@H]1CO	mol37836	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO
6.8600001335144	QSARToolbox	-1	-2	CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=S)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=[SH+])[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=S)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=S)[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1	mol37837	CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
7.69999980926514	QSARToolbox	0	-1	COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1	COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1	mol37838	COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1
7.80000019073486	QSARToolbox	-3	-4	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1	mol19048	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1
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6.30000019073486	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19056	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	mol19070	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1
6.90000009536743	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	mol19050	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1	mol19047	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1
7.0	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19074	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1	mol19054	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1
7.44999980926514	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19051	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
7.40000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1	mol19067	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1
8.35000038146973	QSARToolbox	-3	-4	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19066	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	mol19062	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1	mol19043	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1
5.5	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19052	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	QSARToolbox	-1	-2	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	mol19053	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1
8.10000038146973	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19057	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1	mol19046	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1
7.80000019073486	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19072	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O
8.5	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19058	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
8.5	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1	mol19059	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1
7.65000009536743	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	mol19073	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
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S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol37839	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.5	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	mol19068	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.5	QSARToolbox	0	-1	CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)O[CH-]C1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2S[CH-]1	mol37840	CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
2.25999999046326	QSARToolbox	1	0	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
2.09999990463257	QSARToolbox	1	0	CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol513	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
8.89999961853027	QSARToolbox	-1	-2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
7.07999992370606	QSARToolbox	0	-1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C-](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol37841	NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
4.80000019073486	QSARToolbox	1	0	O=C1OCC2=C1N1C(=O)[C@@H](NC(=[OH+])Cc3ccccc3)[C@H]1SC2,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=[OH+])CS[C@H]12,O=C(Cc1ccccc1)N[C@@H]1C(=[OH+])N2C3=C(COC3=O)CS[C@H]12	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12	mol37842	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12
10.9200000762939	QSARToolbox	1	0	C[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	C[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol5220	C[C@H]1CCN2CC[C@@H](O)[C@@H]12
3.0	QSARToolbox	1	0	O=C(O)/C=C\c1c[nH]c[nH+]1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
6.69999980926514	QSARToolbox	0	-1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	O=C([O-])/C=C\c1c[nH]cn1,O=C(O)/C=C\c1c[n-]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
4.46000003814697	QSARToolbox	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.67999982833862	QSARToolbox	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
10.8500003814697	QSARToolbox	0	-1	O/N=C\c1ccc2c(c1)OCO2	[O-]/N=C\c1ccc2c(c1)OCO2	mol37843	O/N=C\c1ccc2c(c1)OCO2
8.39999961853027	QSARToolbox	1	0	C[NH+]1C=CC=C/C1=C/C=C1C=CC(=O)C=C1,CN1C=CC=C/C1=C/C=C1C=CC(=[OH+])C=C1	CN1C=CC=C/C1=C/C=C1C=CC(=O)C=C1	mol37844	CN1C=CC=C/C1=C/C=C1C=CC(=O)C=C1
6.73999977111816	QSARToolbox	1	0	C(=C/c1ccccc1)\C[NH+]1CCc2ccccc2C1	C(=C/c1ccccc1)\CN1CCc2ccccc2C1	mol37845	C(=C/c1ccccc1)\CN1CCc2ccccc2C1
8.93000030517578	QSARToolbox	0	-1	O/N=C\c1ccc(O)cc1,[O-]c1ccc(/C=[NH+]\O)cc1	[O-]/N=C\c1ccc(O)cc1,[O-]c1ccc(/C=N\O)cc1	mol37846	O/N=C\c1ccc(O)cc1
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C/C(=C/c1ccccc1)C(=O)O,O=C(O)C/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C/C(=C/c1ccccc1)C(=O)[O-]	mol22898	O=C(O)C/C(=C/c1ccccc1)C(=O)O
5.82000017166138	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccncc1	C(=C/c1ccncc1)\c1ccncc1	mol6548	C(=C/c1ccncc1)\c1ccncc1
11.0	QSARToolbox	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
9.5	QSARToolbox	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
10.1999998092651	QSARToolbox	1	0	CC(=NO)c1ccc[n+](C)c1	CC(=N[O-])c1ccc[n+](C)c1,[CH2-][n+]1cccc(C(C)=NO)c1	mol37847	CC(=NO)c1ccc[n+](C)c1
9.13000011444092	QSARToolbox	2	1	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,[CH2-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,CC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,CC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37848	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
6.65000009536743	QSARToolbox	1	0	C[C@@H](C(=O)NO)[N+](C)(C)C	C[C@@H](C(=O)N[O-])[N+](C)(C)C	mol9926	CC(C(=O)NO)[N+](C)(C)C
8.30000019073486	QSARToolbox	2	1	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,CC(C)OC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,CC(C)OC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37849	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
9.47999954223633	QSARToolbox	1	0	CC(C[N+](C)(C)C(C)C)=NO	CC(C[N+](C)(C)C(C)C)=N[O-]	mol37850	CC(C[N+](C)(C)C(C)C)=NO
9.4399995803833	QSARToolbox	1	0	CCOc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	CCOc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(OCC)cc2)cc1/C=N\O	mol37851	CCOc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
9.11999988555908	QSARToolbox	1	0	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1	CCOc1ccc(-n2cc(/C=N/[O-])[n+](C)c2SC)cc1	mol18416	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1
6.92000007629395	QSARToolbox	1	0	CC[N+](C)(CC)CC(=NO)C(C)=O	CC[N+](C)(CC)CC(=N[O-])C(C)=O	mol11163	CC[N+](C)(CC)CC(=NO)C(C)=O
6.94999980926514	QSARToolbox	1	0	CC[N+](C)(CC)CC(=NO)C(C)=O	CC[N+](C)(CC)CC(=N[O-])C(C)=O	mol11163	CC[N+](C)(CC)CC(=NO)C(C)=O
8.60000038146973	QSARToolbox	1	0	CC[N+](C)(CC)CCC(=NO)C(C)=O	CC[N+](C)(CC)CCC(=N[O-])C(C)=O	mol11483	CC[N+](C)(CC)CCC(=NO)C(C)=O
8.55000019073486	QSARToolbox	2	1	CC[N+](C)(CC)CCC[NH2+]c1ccnc2ccccc12,CC[N+](C)(CC)CCCNc1cc[nH+]c2ccccc12	CC[N+](C)(CC)CCCNc1ccnc2ccccc12	mol37852	CC[N+](C)(CC)CCCNc1ccnc2ccccc12
6.65000009536743	QSARToolbox	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
8.10000038146973	QSARToolbox	1	0	CC[n+]1ccccc1C=NO	CC[n+]1ccccc1C=N[O-]	mol10797	CC[n+]1ccccc1C=NO
8.10000038146973	QSARToolbox	1	0	CCc1ccc(C=NO)[n+](C)c1	CCc1ccc(C=N[O-])[n+](C)c1	mol11142	CCc1ccc(C=NO)[n+](C)c1
9.56999969482422	QSARToolbox	1	0	CCn1cc(/C=N\O)[n+](C)c1	CCn1cc(/C=N\[O-])[n+](C)c1,[CH2-][n+]1cn(CC)cc1/C=N\O	mol37853	CCn1cc(/C=N\O)[n+](C)c1
9.5600004196167	QSARToolbox	1	0	CCn1cc(/C=N\O)[n+](C)c1SC	CCn1cc(/C=N\[O-])[n+](C)c1SC,[CH2-][n+]1c(/C=N\O)cn(CC)c1SC	mol37854	CCn1cc(/C=N\O)[n+](C)c1SC
1.5	QSARToolbox	2	1	C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(O)(O)=[OH+])CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(O)(O)=[OH+]	C[NH+](CC[N+](C)(C)CCP(=O)([O-])O)CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O,C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)([O-])O	mol37855	CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O
9.43000030517578	QSARToolbox	1	0	COc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	COc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(OC)cc2)cc1/C=N\O	mol37856	COc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
9.38000011444092	QSARToolbox	1	0	COc1ccc(-n2cc(/C=N\O)[n+](C)c2SC)cc1	COc1ccc(-n2cc(/C=N\[O-])[n+](C)c2SC)cc1,[CH2-][n+]1c(/C=N\O)cn(-c2ccc(OC)cc2)c1SC	mol37857	COc1ccc(-n2cc(/C=N\O)[n+](C)c2SC)cc1
8.60000038146973	QSARToolbox	1	0	COc1ccc[n+](C)c1C=NO	COc1ccc[n+](C)c1C=N[O-]	mol10803	COc1ccc[n+](C)c1C=NO
9.42000007629395	QSARToolbox	1	0	C=CCn1cc(/C=N\O)[n+](C)c1SC	C=CCn1cc(/C=N\[O-])[n+](C)c1SC	mol18418	C=CCn1cc(/C=N\O)[n+](C)c1SC
9.23999977111816	QSARToolbox	1	0	C=CCn1cc(/C=N/O)[n+](C)c1SC	C=CCn1cc(/C=N/[O-])[n+](C)c1SC	mol18414	C=CCn1cc(/C=N/O)[n+](C)c1SC
9.30000019073486	QSARToolbox	1	0	CSc1n(-c2ccccc2)cc(/C=N\O)[n+]1C	[CH2-][n+]1c(/C=N\O)cn(-c2ccccc2)c1SC,CSc1n(-c2ccccc2)cc(/C=N\[O-])[n+]1C	mol37858	CSc1n(-c2ccccc2)cc(/C=N\O)[n+]1C
9.03999996185303	QSARToolbox	1	0	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C	CSc1n(-c2ccc(C)cc2)cc(/C=N/[O-])[n+]1C	mol18419	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C
8.0	QSARToolbox	1	0	C[N+](C)(C)CCC(=O)NO	C[N+](C)(C)CCC(=O)[N-]O,C[N+](C)(C)CCC(=O)N[O-]	mol37859	C[N+](C)(C)CCC(=O)NO
9.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
9.64000034332275	QSARToolbox	1	0	C[N+](C)(C)CCCc1cccc(O)c1	C[N+](C)(C)CCCc1cccc([O-])c1	mol797	C[N+](C)(C)CCCc1cccc(O)c1
9.77999973297119	QSARToolbox	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
9.43000030517578	QSARToolbox	1	0	C[N+](C)(C)CCc1cccc(O)c1	C[N+](C)(C)CCc1cccc([O-])c1	mol2339	C[N+](C)(C)CCc1cccc(O)c1
9.56999969482422	QSARToolbox	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
8.75	QSARToolbox	1	0	C[N+](C)(C)Cc1ccc(O)cc1	C[N+](C)(C)Cc1ccc([O-])cc1	mol11477	C[N+](C)(C)Cc1ccc(O)cc1
8.89000034332275	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(O)c1	C[N+](C)(C)Cc1cccc([O-])c1	mol11476	C[N+](C)(C)Cc1cccc(O)c1
8.10000038146973	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(O)c1O	C[N+](C)(C)Cc1cccc([O-])c1O,C[N+](C)(C)Cc1cccc(O)c1[O-]	mol13934	C[N+](C)(C)Cc1cccc(O)c1O
5.03000020980835	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1	C[N+](C)(C)c1ccc([O-])c([N+](=O)[O-])c1	mol11146	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1
8.01000022888184	QSARToolbox	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
4.34000015258789	QSARToolbox	1	0	C[n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2[nH+]cccc2c1	[CH2-][n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2ncccc2c1	mol26194	C[n+]1cc(O)c2ncccc2c1
2.40000009536743	QSARToolbox	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
8.31999969482422	QSARToolbox	1	0	C[n+]1ccc(C=NO)c2ccccc21	C[n+]1ccc(C=N[O-])c2ccccc21	mol11643	C[n+]1ccc(C=NO)c2ccccc21
8.30000019073486	QSARToolbox	1	0	C[n+]1ccc(C=NO)c2ccccc21	C[n+]1ccc(C=N[O-])c2ccccc21	mol11643	C[n+]1ccc(C=NO)c2ccccc21
2.25999999046326	QSARToolbox	2	1	C[n+]1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
7.09999990463257	QSARToolbox	1	0	C[n+]1ccc(C(=O)C=NO)cc1	C[n+]1ccc(C(=O)C=N[O-])cc1	mol10784	C[n+]1ccc(C(=O)C=NO)cc1
9.30000019073486	QSARToolbox	1	0	C[n+]1ccc(/C(=N/O)c2ccccc2)cc1	[CH2-][n+]1ccc(/C(=N/O)c2ccccc2)cc1,C[n+]1ccc(/C(=N/[O-])c2ccccc2)cc1	mol37860	C[n+]1ccc(/C(=N/O)c2ccccc2)cc1
6.30999994277954	QSARToolbox	1	0	C[n+]1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	[CH2-][n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30681	C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1
8.39500045776367	QSARToolbox	1	0	C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1	C[n+]1ccc(/C=C/c2ccc([O-])cc2)cc1,[CH2-][n+]1ccc(/C=C/c2ccc(O)cc2)cc1	mol37861	C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1
4.80000019073486	QSARToolbox	1	0	C[n+]1cccc([O-])c1C=[NH+]O,C[n+]1cccc(O)c1C=NO	C[n+]1cccc(O)c1C=N[O-],C[n+]1cccc([O-])c1C=NO	mol10367	C[n+]1cccc(O)c1C=NO
9.19999980926514	QSARToolbox	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
9.10000038146973	QSARToolbox	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
7.19999980926514	QSARToolbox	1	0	C[n+]1cccc(C(=O)C=NO)c1	C[n+]1cccc(C(=O)C=N[O-])c1	mol10783	C[n+]1cccc(C(=O)C=NO)c1
7.40000009536743	QSARToolbox	1	0	C[n+]1cccc2c3ccccc3[nH]c21	C[n+]1cccc2c3ccccc3[n-]c21	mol15115	C[n+]1cccc2c3ccccc3[nH]c21
8.03999996185303	QSARToolbox	1	0	C[n+]1ccccc1NO	C[n+]1ccccc1N[O-],[CH2-][n+]1ccccc1NO,C[n+]1ccccc1[N-]O	mol37862	C[n+]1ccccc1NO
8.69999980926514	QSARToolbox	1	0	C[n+]1ccccc1C(=NO)c1ccccc1	C[n+]1ccccc1C(=N[O-])c1ccccc1	mol11922	C[n+]1ccccc1C(=NO)c1ccccc1
5.73999977111816	QSARToolbox	1	0	C[n+]1ccnc2c(O)cccc21,C[n+]1cc[nH+]c2c([O-])cccc21	[CH2-][n+]1ccnc2c(O)cccc21,C[n+]1ccnc2c([O-])cccc21	mol26195	C[n+]1ccnc2c(O)cccc21
9.5600004196167	QSARToolbox	1	0	C=CCn1cc(/C=N\O)[n+](C)c1	C=CCn1cc(/C=N\O)[n+]([CH2-])c1,C=CCn1cc(/C=N\[O-])[n+](C)c1	mol37863	C=CCn1cc(/C=N\O)[n+](C)c1
9.48999977111816	QSARToolbox	1	0	C[n+]1cn(-c2ccccc2)cc1/C=N\O	[CH2-][n+]1cn(-c2ccccc2)cc1/C=N\O,C[n+]1cn(-c2ccccc2)cc1/C=N\[O-]	mol37864	C[n+]1cn(-c2ccccc2)cc1/C=N\O
7.26000022888184	QSARToolbox	1	0	C[n+]1c[nH+]c2c([O-])cccc2c1,C[n+]1cnc2c(O)cccc2c1	C[n+]1cnc2c([O-])cccc2c1,[CH2-][n+]1cnc2c(O)cccc2c1	mol26197	C[n+]1cnc2c(O)cccc2c1
7.26999998092651	QSARToolbox	1	0	C[n+]1csc2cc(O)ccc21	[CH2-][n+]1csc2cc(O)ccc21,C[n+]1csc2cc([O-])ccc21	mol37866	C[n+]1csc2cc(O)ccc21
2.39000010490417	QSARToolbox	2	1	Cc1c(O)c(/C=N/Nc2ccccn2)c(C[OH2+])c[n+]1C,Cc1c([O-])c(/C=[NH+]/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c(O)c(/C=[NH+]/Nc2ccccn2)c(CO)c[n+]1C,Cc1c(O)c(/C=N/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c(O)c(/C=N/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/[NH2+]c2cccc[nH+]2)c(CO)c[n+]1C	Cc1c(O)c(/C=N/Nc2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]/Nc2ccccn2)c(CO)c[n+]1C	mol37867	Cc1c(O)c(/C=N/Nc2ccccn2)c(CO)c[n+]1C
8.25	QSARToolbox	2	1	Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1	Cc1cc[n+](CC[CH-][n+]2ccc(C=NO)cc2)cc1,Cc1cc[n+](CCC[n+]2ccc(C=N[O-])cc2)cc1,Cc1cc[n+]([CH-]CC[n+]2ccc(C=NO)cc2)cc1	mol37868	Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1
9.39999961853027	QSARToolbox	1	0	Cc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	Cc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(C)cc2)cc1/C=N\O	mol37869	Cc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
8.39999961853027	QSARToolbox	1	0	Cc1ccc[n+](C)c1C=NO	Cc1ccc[n+](C)c1C=N[O-]	mol10799	Cc1ccc[n+](C)c1C=NO
8.43000030517578	QSARToolbox	2	1	Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,Cc1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,Cc1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol37870	Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.3100004196167	QSARToolbox	2	1	O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(c1ccccc1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(c1ccccc1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37871	O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
4.80000019073486	QSARToolbox	1	0	O/C(=C\[n+]1ccccc1)c1ccccc1	[O-]/C(=C\[n+]1ccccc1)c1ccccc1	mol31214	O/C(=C\[n+]1ccccc1)c1ccccc1
9.39999961853027	QSARToolbox	1	0	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@H]1O	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@H]1[O-],CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5[O-])[N@@+]3(C)[C@H]1O	mol37872	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[N@@+]3(C)[C@H]1O
9.19999980926514	QSARToolbox	1	0	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@@H]1O	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5[O-])[N@@+]3(C)[C@@H]1O,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@@H]1[O-]	mol37873	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[N@@+]3(C)[C@@H]1O
8.39999961853027	QSARToolbox	1	0	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c([O-])c3C[N@+]1(C)CC2,COc1cc2c(cc1[O-])[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2	mol37875	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N+]1(C)CC2
2.70000004768372	QSARToolbox	0	-1	CC(=O)Oc1ccc(S(=O)(=O)O)c2cccnc12,CC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccc[nH+]c12	CC(=O)Oc1ccc(S(=O)(=O)[O-])c2cccnc12	mol37876	CC(=O)Oc1ccc(S(=O)(=O)O)c2cccnc12
2.5699999332428	QSARToolbox	0	-1	CC[C@H]([Se]C#N)C(=O)O,CC[C@H]([Se]C#[NH+])C(=O)[O-]	CC[C@H]([Se]C#N)C(=O)[O-]	mol37877	CCC([Se]C#N)C(=O)O
0.519999980926514	QSARToolbox	1	0	CCCNC(O)=[SH+]	CCCNC(O)=S	mol15996	CCCNC(O)=S
4.57999992370606	QSARToolbox	1	0	CN(C)N=Nc1ccc(C(O)=[OH+])cc1,C[NH+](C)[NH+]=Nc1ccc(C(=O)[O-])cc1,C[NH+](C)N=Nc1ccc(C(=O)O)cc1,CN(C)[NH+]=Nc1ccc(C(=O)O)cc1,CN(C)[NH+]=[NH+]c1ccc(C(=O)[O-])cc1,C[NH+](C)N=[NH+]c1ccc(C(=O)[O-])cc1,CN(C)N=[NH+]c1ccc(C(=O)O)cc1	CN(C)[NH+]=Nc1ccc(C(=O)[O-])cc1,C[NH+](C)N=Nc1ccc(C(=O)[O-])cc1,CN(C)N=Nc1ccc(C(=O)O)cc1,CN(C)N=[NH+]c1ccc(C(=O)[O-])cc1	mol37878	CN(C)N=Nc1ccc(C(=O)O)cc1
4.63000011444092	QSARToolbox	1	0	C[NH+](C)/N=N/c1ccc(C=CC(=O)O)cc1,C[NH+](C)/[NH+]=N/c1ccc(C=CC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(C=CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(C=CC(=O)O)cc1,CN(C)/[NH+]=[NH+]/c1ccc(C=CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(C=CC(O)=[OH+])cc1,C[NH+](C)/N=[NH+]/c1ccc(C=CC(=O)[O-])cc1	C[NH+](C)/N=N/c1ccc(C=CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(C=CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(C=CC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(C=CC(=O)[O-])cc1	mol37879	CN(C)/N=N/c1ccc(C=CC(=O)O)cc1
4.53000020980835	QSARToolbox	1	0	CN(C)/N=N/c1ccc(CC(O)=[OH+])cc1,C[NH+](C)/N=[NH+]/c1ccc(CC(=O)[O-])cc1,C[NH+](C)/N=N/c1ccc(CC(=O)O)cc1,CN(C)/[NH+]=N/c1ccc(CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(CC(=O)O)cc1,CN(C)/[NH+]=[NH+]/c1ccc(CC(=O)[O-])cc1,C[NH+](C)/[NH+]=N/c1ccc(CC(=O)[O-])cc1	CN(C)/[NH+]=N/c1ccc(CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(CC(=O)O)cc1,C[NH+](C)/N=N/c1ccc(CC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CC(=O)[O-])cc1	mol37880	CN(C)/N=N/c1ccc(CC(=O)O)cc1
4.69999980926514	QSARToolbox	1	0	CN(C)/[NH+]=[NH+]/c1ccc(CCCC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CCCC(=O)O)cc1,C[NH+](C)/N=[NH+]/c1ccc(CCCC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(CCCC(=O)O)cc1,CN(C)/N=N/c1ccc(CCCC(O)=[OH+])cc1,C[NH+](C)/N=N/c1ccc(CCCC(=O)O)cc1,C[NH+](C)/[NH+]=N/c1ccc(CCCC(=O)[O-])cc1	CN(C)/N=N/c1ccc(CCCC(=O)O)cc1,CN(C)/[NH+]=N/c1ccc(CCCC(=O)[O-])cc1,C[NH+](C)/N=N/c1ccc(CCCC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CCCC(=O)[O-])cc1	mol37881	CN(C)/N=N/c1ccc(CCCC(=O)O)cc1
4.05000019073486	QSARToolbox	-2	-3	O=C(O)c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1,O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c1	O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23194	O=C(O)c1cc([S@TB12](=O)(=O)O)cc([S@TB3](=O)(=O)O)c1
3.94000005722046	QSARToolbox	-1	-2	O=C([O-])c1nc(C(=O)[O-])[nH+][nH]1,O=C(O)c1n[nH]c(C(=O)[O-])n1,O=C(O)c1n[n-]c(C(=O)O)n1,O=C([O-])c1n[nH]c(C(=O)[O-])[nH+]1,O=C([O-])c1n[nH]c(C(=O)O)n1	O=C([O-])c1n[nH]c(C(=O)[O-])n1,O=C(O)c1n[n-]c(C(=O)[O-])n1,O=C([O-])c1n[n-]c(C(=O)O)n1	mol37882	O=C(O)c1n[nH]c(C(=O)O)n1
9.48999977111816	QSARToolbox	-2	-3	O=S(=O)(O)c1cc([O-])cc(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)O)c1O	O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)O)c1[O-]	mol37883	O=S(=O)(O)c1cc(O)cc(S(=O)(=O)O)c1O
1.88999998569489	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
2.40000009536743	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
2.70000004768372	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
4.13000011444092	QSARToolbox	0	-1	O=P(O)(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1,O=P([O-])(Oc1ccc2ncccc2c1)Oc1ccc2[nH+]cccc2c1	O=P([O-])(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1	mol37885	O=P(O)(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1
3.16000008583069	QSARToolbox	0	-1	O=P([O-])(Oc1cccc2cccnc12)Oc1cccc2ccc[nH+]c12,O=P(O)(Oc1cccc2cccnc12)Oc1cccc2cccnc12	O=P([O-])(Oc1cccc2cccnc12)Oc1cccc2cccnc12	mol37886	O=P(O)(Oc1cccc2cccnc12)Oc1cccc2cccnc12
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3.40000009536743	QSARToolbox	-2	-3	CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)[nH+]c(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)[nH+]c([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)O)nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]c(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)[nH+]c(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1	mol37888	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1
10.8999996185303	QSARToolbox	-1	-2	[CH2-]C(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,CC(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,CC(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	[CH2-]C(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,[CH2-]C(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,CC(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37889	CC(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.8100004196167	QSARToolbox	-1	-2	CC(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,CC(=O)c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,CC(=O)c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	[CH2-]C(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	mol37890	CC(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
6.38000011444092	QSARToolbox	-1	-2	CC(C)OC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-],CC(C)OC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	CC(C)OC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37891	CC(C)OC(=O)C([N+](=O)[O-])S(=O)(=O)O
11.5600004196167	QSARToolbox	-1	-2	CC(C)OC(=O)[CH-]S(=O)(=O)O,CC(C)OC(=O)CS(=O)(=O)[O-]	CC(C)OC(=O)[CH-]S(=O)(=O)[O-]	mol37892	CC(C)OC(=O)CS(=O)(=O)O
10.8999996185303	QSARToolbox	-1	-2	CC(C)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,CC(C)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1	CC(C)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37893	CC(C)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.8100004196167	QSARToolbox	-1	-2	CC(C)c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	CC(C)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol37894	CC(C)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
11.3999996185303	QSARToolbox	-1	-2	CC(C)c1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,CC(C)c1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	CC(C)c1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37895	CC(C)c1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.0	QSARToolbox	-2	-3	CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,CC(C)c1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-],CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-]	CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37896	CC(C)c1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
3.53999996185303	QSARToolbox	0	-1	C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O,C[C@@H]([NH2+]c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol37897	CC(Nc1ccc([N+](=O)[O-])cc1)C(=O)O
2.19000005722046	QSARToolbox	-1	-2	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
6.07999992370606	QSARToolbox	-1	-2	CCCCCCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCCCCCCCCCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCCCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37899	CCCCCCCCCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.3899998664856	QSARToolbox	-1	-2	CCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCCCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37900	CCCCCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.34000015258789	QSARToolbox	-1	-2	CCCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-],CCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	CCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37901	CCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.34999990463257	QSARToolbox	-1	-2	CCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37902	CCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.32999992370606	QSARToolbox	-1	-2	CCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37903	CCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
2.77999997138977	QSARToolbox	0	-1	CC[N+](CC)=C1C=CC(=C(c2ccc([NH+](CC)CC)cc2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C=C1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1	mol37904	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1
6.26000022888184	QSARToolbox	-1	-2	CCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37905	CCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
12.3100004196167	QSARToolbox	-2	-3	CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],CCOC(=O)CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-],CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1O,CCOC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol37906	CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
12.2399997711182	QSARToolbox	-1	-2	CCOC(=O)[CH-]S(=O)(=O)O,CCOC(=O)CS(=O)(=O)[O-]	CCOC(=O)[CH-]S(=O)(=O)[O-]	mol37907	CCOC(=O)CS(=O)(=O)O
4.15999984741211	QSARToolbox	-3	-4	CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])cc(C(=O)N(C)C)c2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)cc(C(=O)N(C)C)c2[O-])c1[O-]	CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])cc(C(=O)N(C)C)c2[O-])c1[O-]	mol37908	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)cc(C(=O)N(C)C)c2O)c1O
4.92999982833862	QSARToolbox	-2	-3	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1O,CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1O,CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1O	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1O	mol37909	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)ccc2O)c1O
8.38000011444092	QSARToolbox	0	-1	CN(C)c1ccc(C/N=N/O)cc1,C[NH+](C)c1ccc(C/N=N/[O-])cc1	CN(C)c1ccc(C/N=N/[O-])cc1	mol37910	CN(C)c1ccc(C/N=N/O)cc1
3.36100006103516	QSARToolbox	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.1800000667572	QSARToolbox	0	-1	C[NH+](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1,CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1	CN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol37911	CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1
8.52000045776367	QSARToolbox	-3	-4	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-]	mol37912	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O
6.09999990463257	QSARToolbox	-1	-2	COC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-],COC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	COC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37913	COC(=O)C([N+](=O)[O-])S(=O)(=O)O
12.0500001907349	QSARToolbox	-2	-3	COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1O,COC(=O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],COC(=O)CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-],COC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol37914	COC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
5.30000019073486	QSARToolbox	-1	-2	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	mol37915	COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
1.89999997615814	QSARToolbox	0	-1	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)[O-])c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c([O-])c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	mol37916	COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
9.89000034332275	QSARToolbox	-1	-2	COCC([O-])(COC)S(=O)(=O)O,COCC(O)(COC)S(=O)(=O)[O-]	COCC([O-])(COC)S(=O)(=O)[O-]	mol37917	COCC(O)(COC)S(=O)(=O)O
8.22999954223633	QSARToolbox	0	-1	COc1ccc(C/N=N/O)cc1	COc1ccc(C/N=N/[O-])cc1	mol37918	COc1ccc(C/N=N/O)cc1
10.8000001907349	QSARToolbox	-1	-2	COc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,COc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1	COc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37919	COc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.6899995803833	QSARToolbox	-1	-2	COc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	COc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30962	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
9.5	QSARToolbox	-1	-2	COc1ccccc1NN=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O,COc1ccccc1[N-]N=C1C=C(S(=O)(=O)O)c2ccccc2C1=O	COc1ccccc1[N-]N=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O	mol37920	COc1ccccc1NN=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
11.6999998092651	QSARToolbox	2	1	COc1ccccc1[NH2+]/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21	COc1ccccc1N/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37921	COc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.5	QSARToolbox	-2	-3	COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,COc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-],COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-]	COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37922	COc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
9.60999965667725	QSARToolbox	-1	-2	C[P@@](=O)([O-])OCc1ccc2cccc(O)c2n1,C[P@@](=O)(O)O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)(O)OCc1ccc2cccc([O-])c2n1,C[P@@](=O)([O-])OCc1ccc2cccc([O-])c2[nH+]1,[CH2-][P@@](=O)(O)OCc1ccc2cccc(O)c2n1	[CH2-][P@@](=O)(O)OCc1ccc2cccc([O-])c2n1,C[P@@](=O)([O-])O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)([O-])OCc1ccc2cccc([O-])c2n1,[CH2-][P@@](=O)(O)O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)(O)O[CH-]c1ccc2cccc([O-])c2n1,[CH2-][P@@](=O)([O-])OCc1ccc2cccc(O)c2n1	mol37923	CP(=O)(O)OCc1ccc2cccc(O)c2n1
5.69999980926514	QSARToolbox	0	-1	C[n+]1cccc2c(S(=O)(=O)O)ccc([O-])c21,C[n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21,[CH2-][n+]1cccc2c(S(=O)(=O)O)ccc(O)c21	[CH2-][n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21,C[n+]1cccc2c(S(=O)(=O)[O-])ccc([O-])c21,[CH2-][n+]1cccc2c(S(=O)(=O)O)ccc([O-])c21	mol37924	C[n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21
11.4499998092651	QSARToolbox	-2	-3	Cc1cc([O-])c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)O)cc1,Cc1cc([O-])c(C(=O)[O-])cc1[NH+]=Nc1ccc(S(=O)(=O)[O-])cc1,Cc1cc([O-])c(C(=O)[O-])cc1N=[NH+]c1ccc(S(=O)(=O)[O-])cc1,Cc1cc(O)c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)[O-])cc1,Cc1cc([O-])c(C(=O)O)cc1N=Nc1ccc(S(=O)(=O)[O-])cc1	Cc1cc([O-])c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)[O-])cc1	mol37925	Cc1cc(O)c(C(=O)O)cc1N=Nc1ccc(S(=O)(=O)O)cc1
8.13000011444092	QSARToolbox	0	-1	Cc1ccc(C/N=N/O)cc1	Cc1ccc(C/N=N/[O-])cc1	mol37926	Cc1ccc(C/N=N/O)cc1
10.8999996185303	QSARToolbox	-1	-2	Cc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,Cc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	Cc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37927	Cc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.710000038147	QSARToolbox	-1	-2	Cc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1	Cc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30950	Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,Cc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	Cc1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37928	Cc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.0	QSARToolbox	-2	-3	Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-],Cc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37929	Cc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
2.90000009536743	QSARToolbox	1	0	[NH3+]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1c(C(O)=[OH+])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.6999998092651	QSARToolbox	-3	-4	Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2	[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2	mol37930	Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
11.3500003814697	QSARToolbox	-3	-4	[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1	[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1	mol37931	Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1
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6.15999984741211	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
11.1499996185303	QSARToolbox	-2	-3	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-]	mol37933	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)ccc1O
11.2600002288818	QSARToolbox	-2	-3	O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol11914	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O
11.1999998092651	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(C(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(C(=O)O)cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(C(=O)[O-])cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(C(=O)[O-])cc1	mol37934	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(C(=O)O)cc1
3.35999989509583	QSARToolbox	-1	-2	O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O	mol37935	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
12.1999998092651	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1C(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1C(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1C(=O)O	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1C(=O)[O-]	mol37936	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1C(=O)O
13.1999998092651	QSARToolbox	0	-1	O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37937	O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
6.15999984741211	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-]O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)[CH-]O,O=C([O-])CN(CCN(CC(=O)[O-])C(=O)CO)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)C[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)CO)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)C[O-])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C(=O)[CH-][O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)CO	O=C([O-])CN(CCN(CC(=O)[O-])C(=O)CO)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C(=O)[CH-]O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-][O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C(=O)C[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-]O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C(=O)C[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)[CH-][O-]	mol37938	O=C(O)CN(CCN(CC(=O)O)C(=O)CO)CC(=O)O
7.69000005722046	QSARToolbox	-1	-2	O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO	O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])([O-])c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2C[O-]	mol37939	O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
4.5	QSARToolbox	-1	-2	O=S(=O)([O-])c1c(F)c(F)c(O)c(F)c1F,O=S(=O)(O)c1c(F)c(F)c([O-])c(F)c1F	O=S(=O)([O-])c1c(F)c(F)c([O-])c(F)c1F	mol37940	O=S(=O)(O)c1c(F)c(F)c(O)c(F)c1F
2.6800000667572	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)[nH+]c(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)[nH+]3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1N=[NH+]c1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1[NH+]=Nc1ccccc1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([NH2+]c3nc(Cl)nc(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c(O)c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2[nH+]c(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)(O)c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([N-]c3nc(Cl)nc(Cl)n3)c2c(O)c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol37941	O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
10.1999998092651	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1	mol37942	O=S(=O)(O)c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1
7.90999984741211	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12	mol37943	O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ccccc12
7.98999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12	mol37944	O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ccccc12
2.76999998092651	QSARToolbox	0	-1	O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12	mol37945	O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12
2.9300000667572	QSARToolbox	1	0	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
2.21000003814697	QSARToolbox	1	0	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12	mol37946	O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ncccc12
2.23000001907349	QSARToolbox	1	0	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12	mol37947	O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12
10.3199996948242	QSARToolbox	-5	-6	""	""	mol37948	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O
9.80000019073486	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]c[nH+]c4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[nH]cnc3c2)c1[O-]	O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1[O-]	mol32354	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1
4.80999994277954	QSARToolbox	-5	-6	O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O	O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O	mol37949	O=S(=O)(O)c1cc2c(O)c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S2(=O)=O
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7.67999982833862	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c3cc(S(=O)(=O)O)ccc23)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1	mol37951	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1
8.10999965667725	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])c3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])c3ccccc23)cc1	mol37952	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1
6.40999984741211	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
10.7299995422363	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([NH+]=Nc3ncc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ncc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Br)cc3Br)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]cc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)cc3Br)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Br)cc3Br)c([O-])ccc2c1	mol37953	O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)cc3Br)c(O)ccc2c1
10.6999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]cc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1	mol37954	O=S(=O)(O)c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c(O)ccc2c1
10.3599996566772	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1	mol30965	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1
10.6199998855591	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30974	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
10.3100004196167	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1	mol37955	O=S(=O)(O)c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c(O)ccc2c1
10.6599998474121	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
8.30000019073486	QSARToolbox	-3	-4	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
5.69999980926514	QSARToolbox	-2	-3	COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
4.59999990463257	QSARToolbox	-1	-2	COc1cc([C@H](COCC[NH+](CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37957	COc1cc(C(COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
3.88000011444092	QSARToolbox	0	-1	N#CSCCC(=O)O,[NH+]#CSCCC(=O)[O-]	N#CSCCC(=O)[O-]	mol37958	N#CSCCC(=O)O
8.5	QSARToolbox	-1	-2	O=C1C(=NNc2ccccc2)C=C(S(=O)(=O)[O-])c2ccccc21,O=C1C(=N[N-]c2ccccc2)C=C(S(=O)(=O)O)c2ccccc21	O=C1C(=N[N-]c2ccccc2)C=C(S(=O)(=O)[O-])c2ccccc21	mol37959	O=C1C(=NNc2ccccc2)C=C(S(=O)(=O)O)c2ccccc21
2.85999989509583	QSARToolbox	3	2	O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1	O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1	mol37962	O=S(=O)(O)Cc1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
9.09000015258789	QSARToolbox	0	-1	O=S(=O)(O)Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CNCCN(Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(CNCC[NH+](Cc2ccccn2)Cc2ccccn2)cc1	O=S(=O)([O-])Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)(O)[CH-]c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1	mol37963	O=S(=O)(O)Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1
10.8000001907349	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(S(=O)(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(S(=O)(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(S(=O)(=O)O)cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(S(=O)(=O)[O-])cc1	mol37964	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(S(=O)(=O)O)cc1
11.3000001907349	QSARToolbox	-3	-4	O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21	O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37965	O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
11.5	QSARToolbox	-2	-3	O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21	O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37966	O=C1/C(=N\Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
11.6999998092651	QSARToolbox	0	-1	O=C1/C(=[NH+]\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37967	O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
13.1999998092651	QSARToolbox	-3	-4	O=C1/C(=N\Nc2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37968	O=C1/C(=N\Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
10.5	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(Cl)cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(Cl)cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(Cl)cc1	mol37969	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(Cl)cc1
10.6999998092651	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc([N+](=O)[O-])cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc([N+](=O)[O-])cc1	mol37970	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1
10.8000001907349	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1	mol37971	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1
11.3000001907349	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1Cl,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1Cl	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1Cl	mol37972	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1Cl
11.6000003814697	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1[N+](=O)[O-],O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1[N+](=O)[O-]	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1[N+](=O)[O-]	mol37973	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1[N+](=O)[O-]
12.1000003814697	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)O,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1S(=O)(=O)[O-]	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)[O-]	mol37974	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1S(=O)(=O)O
7.82999992370606	QSARToolbox	0	-1	O/N=N/C(c1ccccc1)c1ccccc1	[O-]/N=N/C(c1ccccc1)c1ccccc1	mol37975	O/N=N/C(c1ccccc1)c1ccccc1
7.63000011444092	QSARToolbox	0	-1	O/N=N/Cc1c(F)c(F)c(F)c(F)c1F	[O-]/N=N/Cc1c(F)c(F)c(F)c(F)c1F	mol37976	O/N=N/Cc1c(F)c(F)c(F)c(F)c1F
7.96999979019165	QSARToolbox	0	-1	O/N=N/Cc1cc(Cl)cc(Cl)c1	[O-]/N=N/Cc1cc(Cl)cc(Cl)c1	mol37977	O/N=N/Cc1cc(Cl)cc(Cl)c1
7.8600001335144	QSARToolbox	0	-1	O/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol37978	O/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
8.02999973297119	QSARToolbox	0	-1	O/N=N/Cc1ccc(Cl)cc1	[O-]/N=N/Cc1ccc(Cl)cc1	mol37979	O/N=N/Cc1ccc(Cl)cc1
7.94999980926514	QSARToolbox	0	-1	O/N=N/Cc1ccc(C(F)(F)F)cc1	[O-]/N=N/Cc1ccc(C(F)(F)F)cc1	mol37980	O/N=N/Cc1ccc(C(F)(F)F)cc1
8.15999984741211	QSARToolbox	0	-1	O/N=N/Cc1ccccc1	[O-]/N=N/Cc1ccccc1	mol37981	O/N=N/Cc1ccccc1
5.0	QSARToolbox	0	-1	O=[P@@]([O-])(O)OC[N+]12CCC(CC1)CC2	O=P([O-])([O-])OC[N+]12CCC(CC1)CC2	mol37982	O=P([O-])(O)OC[N+]12CCC(CC1)CC2
11.7299995422363	QSARToolbox	-3	-4	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
7.05000019073486	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1ncc([n-]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
12.6999998092651	QSARToolbox	-1	-2	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	O=C([O-])c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1nc2cc(Cl)ccc2[nH]1,O=C([O-])c1[nH]c2ccc(Cl)cc2[nH+]1	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
4.55000019073486	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1[O-]	mol37985	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O
4.3600001335144	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1[O-]	mol37986	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O
3.51999998092651	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1[O-]	mol37987	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O
6.09999990463257	QSARToolbox	2	1	CN(C)c1ccc2ccc(-c3ccc([NH+](C)C)cc3)[o+]c2c1,CN(C)c1ccc(-c2ccc3ccc([NH+](C)C)cc3[o+]2)cc1	CN(C)c1ccc(-c2ccc3ccc(N(C)C)cc3[o+]2)cc1	mol37988	CN(C)c1ccc(-c2ccc3ccc(N(C)C)cc3[o+]2)cc1
4.46999979019165	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1[O-]	mol37990	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O
4.21999979019165	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1[O-]	mol37991	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O
3.60999989509583	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1[O-]	mol37992	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O
2.50999999046326	QSARToolbox	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
5.30000019073486	QSARToolbox	1	0	C[S+](C)c1c(Br)cc(O)cc1Br	C[S+](C)c1c(Br)cc([O-])cc1Br	mol37995	C[S+](C)c1c(Br)cc(O)cc1Br
5.40999984741211	QSARToolbox	1	0	C[S+](C)c1c(Cl)cc(O)cc1Cl	C[S+](C)c1c(Cl)cc([O-])cc1Cl	mol37996	C[S+](C)c1c(Cl)cc(O)cc1Cl
2.51999998092651	QSARToolbox	2	1	C[n+]1c2ccccc2c(-c2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)c2ccccc21	C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21	mol37997	C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21
4.73000001907349	QSARToolbox	1	0	Cc1cc(C)[n+]2cccc(O)c2n1,Cc1cc(C)[n+]2cccc([O-])c2[nH+]1	Cc1cc(C)[n+]2cccc([O-])c2n1	mol37998	Cc1cc(C)[n+]2cccc(O)c2n1
3.1800000667572	QSARToolbox	2	1	Cc1cc([NH+]2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12	Cc1cc(N2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12	mol37999	Cc1cc(N2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12
7.69000005722046	QSARToolbox	1	0	Cc1sc2cc(O)ccc2[n+]1C	Cc1sc2cc([O-])ccc2[n+]1C,[CH2-][n+]1c(C)sc2cc(O)ccc21	mol38000	Cc1sc2cc(O)ccc2[n+]1C
8.44999980926514	QSARToolbox	1	0	COc1c(O)ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4	COc1c([O-])ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4	mol38002	COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4
9.85999965667725	QSARToolbox	-2	-3	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	O=S(=O)([O-])CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
3.96000003814697	QSARToolbox	-1	-2	O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br,O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol38004	O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br
10.1300001144409	QSARToolbox	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2,[O-]c1cc2[nH+]c(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2
2.25	QSARToolbox	2	1	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc([N+](C)(C)C)c1	mol23043	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1
8.69999980926514	QSARToolbox	-1	-2	[O]c1ccc(O)c2c([O-])ccc(O)c12,[O]c1ccc(O)c2c(O)ccc([O-])c12,[O]c1ccc([O-])c2c(O)ccc(O)c12	[O]c1ccc(O)c2c([O-])ccc([O-])c12,[O]c1ccc([O-])c2c([O-])ccc(O)c12,[O]c1ccc([O-])c2c(O)ccc([O-])c12	mol38006	[O]c1ccc(O)c2c(O)ccc(O)c12
7.59999990463257	QSARToolbox	0	-1	[O]c1ccc(O)c2c(O)ccc(O)c12	[O]c1ccc(O)c2c([O-])ccc(O)c12,[O]c1ccc(O)c2c(O)ccc([O-])c12,[O]c1ccc([O-])c2c(O)ccc(O)c12	mol38006	[O]c1ccc(O)c2c(O)ccc(O)c12
5.0	QSARToolbox	-1	-2	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[O-])cc1O	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[O-])cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[O-])cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2[O-])cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc([O-])c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2[O-])cc1O	mol38007	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1O
5.26000022888184	QSARToolbox	-1	-2	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[n-]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
3.38000011444092	QSARToolbox	0	-1	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1	c1cc(-c2nn[n-]n2)cc(-c2nnn[nH]2)c1,c1cc(-c2nn[nH]n2)cc(-c2nnn[n-]2)c1	mol14486	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1
3.44000005722046	QSARToolbox	-1	-2	c1cc(-c2nnn[nH]2)ccc1-c1nnn[n-]1	c1cc(-c2nnn[n-]2)ccc1-c1nnn[n-]1	mol14487	c1cc(-c2nnn[nH]2)ccc1-c1nnn[nH]1
5.71999979019165	QSARToolbox	1	0	c1cc(-c2ccoc2)cc[nH+]1	c1cc(-c2ccoc2)ccn1	mol14017	c1cc(-c2ccoc2)ccn1
5.57000017166138	QSARToolbox	1	0	C(=C\c1cc[nH+]cc1)\c1ccncc1	C(=C\c1ccncc1)\c1ccncc1	mol13376	C(=C\c1ccncc1)\c1ccncc1
5.71000003814697	QSARToolbox	1	0	c1cc2ccc3c[nH+]ccc3c2[nH]1	c1cc2c(ccc3cc[nH]c32)cn1	mol38008	c1cc2c(ccc3cc[nH]c32)cn1
5.67999982833862	QSARToolbox	1	0	c1cc2ccc3c[nH+]ccc3c2[nH]1	c1cc2c(ccc3cc[nH]c32)cn1	mol38008	c1cc2c(ccc3cc[nH]c32)cn1
2.71000003814697	QSARToolbox	-1	-2	c1ccc(-c2nnn[nH]2)c(-c2nnn[n-]2)c1	c1ccc(-c2nnn[n-]2)c(-c2nnn[n-]2)c1	mol14488	c1ccc(-c2nnn[nH]2)c(-c2nnn[nH]2)c1
4.90000009536743	QSARToolbox	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.71000003814697	QSARToolbox	1	0	c1ccc(-c2ccc3[nH+]ccn3n2)cc1,c1ccc(-c2ccc3nccn3[nH+]2)cc1	c1ccc(-c2ccc3nccn3n2)cc1	mol15819	c1ccc(-c2ccc3nccn3n2)cc1
4.69000005722046	QSARToolbox	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.90000009536743	QSARToolbox	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.82000017166138	QSARToolbox	1	0	c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1,c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1	mol5104	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
6.0	QSARToolbox	1	0	c1ccc(-c2[nH]c3ccncc3[nH+]2)cc1,c1ccc(-c2nc3c[nH+]ccc3[nH]2)cc1	c1ccc(-c2nc3cnccc3[nH]2)cc1	mol15820	c1ccc(-c2nc3cnccc3[nH]2)cc1
2.69000005722046	QSARToolbox	1	0	C(C#Cc1cc[nH+]cc1)#Cc1ccccc1	C(C#Cc1ccncc1)#Cc1ccccc1	mol38009	C(C#Cc1ccncc1)#Cc1ccccc1
2.6800000667572	QSARToolbox	2	1	C1=NC=N[C@H]2[NH+]=C(c3ccccc3)[NH+]=C12,C1=NC=[NH+][C@H]2[NH+]=C(c3ccccc3)N=C12,C1=N[C@H]2N=C(c3ccccc3)[NH+]=C2C=[NH+]1,C1=NC=[NH+][C@H]2N=C(c3ccccc3)[NH+]=C12,C1=[NH+]C=[NH+][C@H]2N=C(c3ccccc3)N=C12,C1=N[C@H]2[NH+]=C(c3ccccc3)N=C2C=[NH+]1	C1=NC=N[C@H]2[NH+]=C(c3ccccc3)N=C12,C1=N[C@H]2N=C(c3ccccc3)N=C2C=[NH+]1,C1=NC=[NH+][C@H]2N=C(c3ccccc3)N=C12,C1=NC=N[C@H]2N=C(c3ccccc3)[NH+]=C12	mol38010	C1=NC=NC2N=C(c3ccccc3)N=C12
3.40000009536743	QSARToolbox	2	1	c1ccc(N=C(c2cccc[nH+]2)c2cccc[nH+]2)cc1,c1ccc([NH+]=C(c2ccccn2)c2cccc[nH+]2)cc1	c1ccc(N=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc([NH+]=C(c2ccccn2)c2ccccn2)cc1	mol38011	c1ccc(N=C(c2ccccn2)c2ccccn2)cc1
9.78999996185303	QSARToolbox	0	-1	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[n-]2)cc1	mol38012	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
5.76999998092651	QSARToolbox	1	0	C(=C\c1cc[nH+]cc1)\c1ccccc1	C(=C\c1ccncc1)\c1ccccc1	mol13410	C(=C\c1ccncc1)\c1ccccc1
5.88000011444092	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
5.96999979019165	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
4.57999992370606	QSARToolbox	1	0	c1ccc(-c2ccc3ccc4ccc(-c5cccc[nH+]5)nc4c3n2)nc1,c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)[nH+]c4c3n2)nc1	c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)nc4c3n2)nc1	mol38013	c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)nc4c3n2)nc1
4.17999982833862	QSARToolbox	1	0	c1ccc(-c2ccco2)[nH+]c1	c1ccc(-c2ccco2)nc1	mol14020	c1ccc(-c2ccco2)nc1
4.46000003814697	QSARToolbox	1	0	c1ccc(-c2cc[nH+][nH]2)nc1,c1ccc(-c2ccn[nH]2)[nH+]c1	c1ccc(-c2ccn[nH]2)nc1	mol14030	c1ccc(-c2ccn[nH]2)nc1
4.65000009536743	QSARToolbox	1	0	c1ccc(-c2ccoc2)[nH+]c1	c1ccc(-c2ccoc2)nc1	mol14019	c1ccc(-c2ccoc2)nc1
5.46000003814697	QSARToolbox	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
0.600000023841858	QSARToolbox	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
4.34999990463257	QSARToolbox	0	-1	c1ccc(-c2nnn[nH]2)nc1	c1ccc(-c2nnn[n-]2)nc1	mol38014	c1ccc(-c2nnn[nH]2)nc1
1.55999994277954	QSARToolbox	2	1	c1c[nH+]cc(-c2[nH]c3ccccc3[nH+]2)c1	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
1.96000003814697	QSARToolbox	2	1	c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1	c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1,c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
5.28000020980835	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.05000019073486	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.09999990463257	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.0	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1[nH]ccc12	c1cnc2c(c1)ccc1[nH]ccc12	mol38016	c1cnc2c(c1)ccc1[nH]ccc12
5.0	QSARToolbox	1	0	c1c[nH+]c2ccc3[nH]ccc3c2c1	c1cnc2ccc3[nH]ccc3c2c1	mol38017	c1cnc2ccc3[nH]ccc3c2c1
4.92000007629395	QSARToolbox	1	0	c1c[nH+]c2ccc3cc[nH]c3c2c1	c1cnc2ccc3cc[nH]c3c2c1	mol38018	c1cnc2ccc3cc[nH]c3c2c1
4.61999988555908	QSARToolbox	1	0	c1c[nH+]cc(-c2ccco2)c1	c1cncc(-c2ccco2)c1	mol14014	c1cncc(-c2ccco2)c1
3.0	QSARToolbox	2	1	c1c[nH+]cc(-c2cc[nH+]cc2)c1	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.84999990463257	QSARToolbox	1	0	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	c1cncc(-c2ccncc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.92999982833862	QSARToolbox	1	0	c1c[nH+]cc(-c2ccoc2)c1	c1cncc(-c2ccoc2)c1	mol14013	c1cncc(-c2ccoc2)c1
5.59999990463257	QSARToolbox	1	0	c1coc(-c2cc[nH+]cc2)c1	c1coc(-c2ccncc2)c1	mol14018	c1coc(-c2ccncc2)c1
2.11999988555908	QSARToolbox	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.86999988555908	QSARToolbox	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
3.48000001907349	QSARToolbox	1	0	Oc1ccc(I)c2ccc[nH+]c12	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
8.64999961853027	QSARToolbox	0	-1	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	[O-]c1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
4.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
8.93000030517578	QSARToolbox	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
9.64999961853027	QSARToolbox	1	0	[NH3+]CCC(Cl)(Cl)Cl	NCCC(Cl)(Cl)Cl	mol881	NCCC(Cl)(Cl)Cl
9.47000026702881	QSARToolbox	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
2.9300000667572	QSARToolbox	1	0	CC(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol33173	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
4.67000007629395	QSARToolbox	1	0	CC(C)c1cccc([NH3+])c1	CC(C)c1cccc(N)c1	mol2406	CC(C)c1cccc(N)c1
3.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(Br)c2ccccc2c1	Nc1cc(Br)c2ccccc2c1	mol2104	Nc1cc(Br)c2ccccc2c1
3.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Cl)c2ccccc2c1	Nc1cc(Cl)c2ccccc2c1	mol1195	Nc1cc(Cl)c2ccccc2c1
3.71000003814697	QSARToolbox	1	0	[NH3+]c1ccc2ccc(Cl)cc2c1	Nc1ccc2ccc(Cl)cc2c1	mol1196	Nc1ccc2ccc(Cl)cc2c1
2.66000008583069	QSARToolbox	1	0	N#Cc1cc([NH3+])cc2ccccc12	N#Cc1cc(N)cc2ccccc12	mol3524	N#Cc1cc(N)cc2ccccc12
3.41000008583069	QSARToolbox	1	0	[NH3+]c1cc(I)c2ccccc2c1	Nc1cc(I)c2ccccc2c1	mol2429	Nc1cc(I)c2ccccc2c1
4.5	QSARToolbox	1	0	COc1cc([NH3+])cc2ccccc12	COc1cc(N)cc2ccccc12	mol1201	COc1cc(N)cc2ccccc12
4.6399998664856	QSARToolbox	1	0	COc1ccc2cc([NH3+])ccc2c1	COc1ccc2cc(N)ccc2c1	mol1202	COc1ccc2cc(N)ccc2c1
4.19000005722046	QSARToolbox	1	0	COc1ccc2ccc([NH3+])cc2c1	COc1ccc2ccc(N)cc2c1	mol2107	COc1ccc2ccc(N)cc2c1
4.78999996185303	QSARToolbox	0	-1	CC(C)(C)C(C)(C)C(=O)O	CC(C)(C)C(C)(C)C(=O)[O-]	mol32971	CC(C)(C)C(C)(C)C(=O)O
9.15999984741211	QSARToolbox	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
8.60000038146973	QSARToolbox	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
3.45000004768372	QSARToolbox	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
9.84000015258789	QSARToolbox	0	-1	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	Nc1cc([O-])cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
3.29999995231628	QSARToolbox	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
7.90000009536743	QSARToolbox	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
8.78999996185303	QSARToolbox	1	0	[NH3+]CCF	NCCF	mol176	NCCF
6.71999979019165	QSARToolbox	1	0	[NH3+]CC(Cl)=C(Cl)Cl	NCC(Cl)=C(Cl)Cl	mol2168	NCC(Cl)=C(Cl)Cl
2.4300000667572	QSARToolbox	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.36999988555908	QSARToolbox	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
4.65000009536743	QSARToolbox	0	-1	C[C@H](O)[C@H](C)C(=O)O	C[C@H](O)[C@H](C)C(=O)[O-]	mol22221	CC(O)C(C)C(=O)O
4.86999988555908	QSARToolbox	0	-1	CC(C)(O)CCC(=O)O	CC(C)(O)CCC(=O)[O-]	mol22257	CC(C)(O)CCC(=O)O
5.69999980926514	QSARToolbox	0	-1	CC(C)[C@H](O)CC[C@H](C)CC(=O)O	CC(C)[C@H]([O-])CC[C@H](C)CC(=O)O,CC(C)[C@H](O)CC[C@H](C)CC(=O)[O-]	mol33009	CC(CCC(O)C(C)C)CC(=O)O
5.19999980926514	QSARToolbox	0	-1	N#Cc1c(O)cccc1[N+](=O)[O-]	N#Cc1c([O-])cccc1[N+](=O)[O-]	mol10040	N#Cc1c(O)cccc1[N+](=O)[O-]
3.4300000667572	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c[nH+]ccc2c1	O=[N+]([O-])c1ccc2cnccc2c1	mol4341	O=[N+]([O-])c1ccc2cnccc2c1
3.5699999332428	QSARToolbox	1	0	O=[N+]([O-])c1ccc2cc[nH+]cc2c1	O=[N+]([O-])c1ccc2ccncc2c1	mol4342	O=[N+]([O-])c1ccc2ccncc2c1
4.19999980926514	QSARToolbox	1	0	Ic1cc[nH+]cc1	Ic1ccncc1	mol3724	Ic1ccncc1
2.3199999332428	QSARToolbox	1	0	O=[N+]([O-])c1c[nH+]c2ccncc2c1,O=[N+]([O-])c1cnc2cc[nH+]cc2c1	O=[N+]([O-])c1cnc2ccncc2c1	mol4586	O=[N+]([O-])c1cnc2ccncc2c1
8.6899995803833	QSARToolbox	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.44999980926514	QSARToolbox	0	-1	Cc1c(Cl)cc(Cl)c(O)c1C	Cc1c(Cl)cc(Cl)c([O-])c1C	mol10596	Cc1c(Cl)cc(Cl)c(O)c1C
3.69000005722046	QSARToolbox	0	-1	O=C(O)C=Cc1cc(O)ccc1O	O=C([O-])C=Cc1cc(O)ccc1O,O=C(O)C=Cc1cc(O)ccc1[O-],O=C(O)C=Cc1cc([O-])ccc1O	mol33077	O=C(O)C=Cc1cc(O)ccc1O
3.16000008583069	QSARToolbox	0	-1	Cc1c(C#N)cccc1C(=O)O	Cc1c(C#N)cccc1C(=O)[O-]	mol10942	Cc1c(C#N)cccc1C(=O)O
3.30999994277954	QSARToolbox	0	-1	Cc1ccc(C#N)cc1C(=O)O	Cc1ccc(C#N)cc1C(=O)[O-]	mol10943	Cc1ccc(C#N)cc1C(=O)O
3.14000010490417	QSARToolbox	0	-1	Cc1cc(C#N)ccc1C(=O)O	Cc1cc(C#N)ccc1C(=O)[O-]	mol10944	Cc1cc(C#N)ccc1C(=O)O
3.61999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cc(Br)ccc1O	O=C([O-])C=Cc1cc(Br)ccc1O,O=C(O)C=Cc1cc(Br)ccc1[O-]	mol33079	O=C(O)C=Cc1cc(Br)ccc1O
3.53999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C=Cc1cc([N+](=O)[O-])ccc1O	mol33080	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O
3.74000000953674	QSARToolbox	0	-1	Cc1ccc(O)c(C=CC(=O)O)c1	Cc1ccc([O-])c(C=CC(=O)O)c1,Cc1ccc(O)c(C=CC(=O)[O-])c1	mol11202	Cc1ccc(O)c(C=CC(=O)O)c1
3.46000003814697	QSARToolbox	0	-1	N#Cc1ccc(O)c(C=CC(=O)O)c1	N#Cc1ccc(O)c(C=CC(=O)[O-])c1,N#Cc1ccc([O-])c(C=CC(=O)O)c1	mol11292	N#Cc1ccc(O)c(C=CC(=O)O)c1
3.83999991416931	QSARToolbox	0	-1	Cc1ccc(C)c(C=CC(=O)O)c1O	Cc1ccc(C)c(C=CC(=O)O)c1[O-],Cc1ccc(C)c(C=CC(=O)[O-])c1O	mol11509	Cc1ccc(C)c(C=CC(=O)O)c1O
3.9300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C=CC(=O)O)c(O)c1	Cc1cc(C)c(C=CC(=O)O)c([O-])c1,Cc1cc(C)c(C=CC(=O)[O-])c(O)c1	mol11510	Cc1cc(C)c(C=CC(=O)O)c(O)c1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@@](C)(CC(=O)[O-])c1ccccc1	mol11667	COC(=O)C(C)(CC(=O)O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	COC(=O)[C@](C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11720	COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
4.46000003814697	QSARToolbox	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccccc1	mol11830	CCC(CC(=O)O)(C(=O)OC)c1ccccc1
4.28999996185303	QSARToolbox	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccc([N+](=O)[O-])cc1	mol11883	CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
11.5900001525879	QSARToolbox	0	-1	CCCc1cc(CCC)c(O)c(CCC)c1	CCCc1cc(CCC)c([O-])c(CCC)c1	mol839	CCCc1cc(CCC)c(O)c(CCC)c1
9.25	QSARToolbox	1	0	CC(C)(O)C[NH3+]	CC(C)(O)CN	mol2037	CC(C)(O)CN
8.80000019073486	QSARToolbox	1	0	CC[C@@](N)(C[OH2+])OC,CC[C@@]([NH3+])(CO)OC	CC[C@@](N)(CO)OC	mol33166	CCC(N)(CO)OC
9.61999988555908	QSARToolbox	1	0	[NH3+]CCCCCBr	NCCCCCBr	mol922	NCCCCCBr
9.85000038146973	QSARToolbox	1	0	CCCCC[C@H](O)C(C)(C)[NH3+]	CCCCC[C@H](O)C(C)(C)N	mol3254	CCCCCC(O)C(C)(C)N
1.96000003814697	QSARToolbox	1	0	Cc1c([NH3+])ccc([N+](=O)[O-])c1C	Cc1c(N)ccc([N+](=O)[O-])c1C	mol2073	Cc1c(N)ccc([N+](=O)[O-])c1C
5.48000001907349	QSARToolbox	1	0	CCOC(=O)c1ccccc1[NH+](C)C	CCOC(=O)c1ccccc1N(C)C	mol2075	CCOC(=O)c1ccccc1N(C)C
2.10999989509583	QSARToolbox	1	0	COc1cc([NH3+])cc([N+](=O)[O-])c1	COc1cc(N)cc([N+](=O)[O-])c1	mol1072	COc1cc(N)cc([N+](=O)[O-])c1
4.30000019073486	QSARToolbox	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
-1.88999998569489	QSARToolbox	2	1	CCN(CC)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1	CC[NH+](CC)c1ccc(N=Nc2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CCN(CC)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,CCN(CC)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,CCN(CC)c1ccc([NH+]=Nc2ccc(O)cc2)cc1	mol38019	CCN(CC)c1ccc(N=Nc2ccc(O)cc2)cc1
-2.70000004768372	QSARToolbox	3	2	CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1	CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=O)OC)cc2)cc1,CC[NH+](CC)c1ccc(N=Nc2ccc(C(=[OH+])OC)cc2)cc1,CCN(CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=O)OC)cc2)cc1	mol33579	CCN(CC)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1
2.59999990463257	QSARToolbox	1	0	COC(=[OH+])c1ccc(N=Nc2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,COC(=O)c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1	mol33182	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
-3.09999990463257	QSARToolbox	3	2	COC(=O)c1ccc([NH+]=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1	COC(=[OH+])c1ccc([NH+]=Nc2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1	mol33182	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
2.67000007629395	QSARToolbox	1	0	[NH3+]c1cc(Br)cc2ccccc12	Nc1cc(Br)cc2ccccc12	mol2427	Nc1cc(Br)cc2ccccc12
2.69000005722046	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc2ccccc12	Nc1cc(Cl)cc2ccccc12	mol1192	Nc1cc(Cl)cc2ccccc12
3.33999991416931	QSARToolbox	1	0	[NH3+]c1cccc2c(Cl)cccc12	Nc1cccc2c(Cl)cccc12	mol2105	Nc1cccc2c(Cl)cccc12
3.48000001907349	QSARToolbox	1	0	[NH3+]c1cccc2cc(Cl)ccc12	Nc1cccc2cc(Cl)ccc12	mol1193	Nc1cccc2cc(Cl)ccc12
3.48000001907349	QSARToolbox	1	0	[NH3+]c1cccc2ccc(Cl)cc12	Nc1cccc2ccc(Cl)cc12	mol1194	Nc1cccc2ccc(Cl)cc12
2.25999999046326	QSARToolbox	1	0	N#Cc1cc([NH3+])c2ccccc2c1	N#Cc1cc(N)c2ccccc2c1	mol2106	N#Cc1cc(N)c2ccccc2c1
4.40999984741211	QSARToolbox	1	0	[NH3+]c1cc(O)c(O)c2ccccc12	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
9.31999969482422	QSARToolbox	0	-1	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	Nc1cc(O)c([O-])c2ccccc12,Nc1cc([O-])c(O)c2ccccc12,[NH3+]c1cc([O-])c([O-])c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
4.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(O)c2ccccc2c1O	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
9.56999969482422	QSARToolbox	0	-1	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
11.2700004577637	QSARToolbox	-1	-2	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	Nc1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
3.97000002861023	QSARToolbox	1	0	[NH3+]c1cccc2cc(O)ccc12	Nc1cccc2cc(O)ccc12,[NH3+]c1cccc2cc([O-])ccc12	mol3529	Nc1cccc2cc(O)ccc12
4.19999980926514	QSARToolbox	1	0	[NH3+]c1cccc2ccc(O)cc12	Nc1cccc2ccc(O)cc12,[NH3+]c1cccc2ccc([O-])cc12	mol3530	Nc1cccc2ccc(O)cc12
2.8199999332428	QSARToolbox	1	0	[NH3+]c1cc(I)cc2ccccc12	Nc1cc(I)cc2ccccc12	mol1197	Nc1cc(I)cc2ccccc12
3.25999999046326	QSARToolbox	1	0	COc1cc([NH3+])c2ccccc2c1	COc1cc(N)c2ccccc2c1	mol1198	COc1cc(N)c2ccccc2c1
3.90000009536743	QSARToolbox	1	0	COc1ccc2c([NH3+])cccc2c1	COc1ccc2c(N)cccc2c1	mol1199	COc1ccc2c(N)cccc2c1
4.69999980926514	QSARToolbox	1	0	COc1ccc2cccc([NH3+])c2c1	COc1ccc2cccc(N)c2c1	mol1200	COc1ccc2cccc(N)c2c1
3.11999988555908	QSARToolbox	1	0	COC(=O)c1cc([NH3+])c2ccccc2c1	COC(=O)c1cc(N)c2ccccc2c1	mol1203	COC(=O)c1cc(N)c2ccccc2c1
3.38000011444092	QSARToolbox	1	0	COC(=O)c1cc([NH3+])cc2ccccc12	COC(=O)c1cc(N)cc2ccccc12	mol2430	COC(=O)c1cc(N)cc2ccccc12
3.96000003814697	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2c1	Cc1cc(N)c2ccccc2c1	mol2108	Cc1cc(N)c2ccccc2c1
3.14000010490417	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
4.69999980926514	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c([O-])c2ccccc12,Nc1cc([NH3+])c2ccccc2c1[O-],Nc1cc(N)c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
1.17999994754791	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
9.22000026702881	QSARToolbox	1	0	CC(C)(C#N)[NH+]1CCCCC1	CC(C)(C#N)N1CCCCC1	mol2117	CC(C)(C#N)N1CCCCC1
9.89999961853027	QSARToolbox	1	0	CC[C@H]1CCC[NH2+][C@@H]1O	CC[C@H]1CCCN[C@@H]1O	mol3578	CCC1CCCNC1O
9.52999973297119	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
9.48999977111816	QSARToolbox	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.59000015258789	QSARToolbox	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
1.57000005245209	QSARToolbox	2	1	Cc1[nH+]c(C)c(C)c([NH3+])c1C	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
6.67000007629395	QSARToolbox	1	0	CCOc1cc[nH+]cc1	CCOc1ccncc1	mol3697	CCOc1ccncc1
3.40000009536743	QSARToolbox	1	0	O=Cc1[nH+]cccc1O	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	mol1271	O=Cc1ncccc1O
6.94999980926514	QSARToolbox	0	-1	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	O=Cc1ncccc1[O-]	mol1271	O=Cc1ncccc1O
3.90000009536743	QSARToolbox	1	0	c1ccc(C(Oc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(Oc2ccccn2)c2ccccc2)cc1	mol38020	c1ccc(C(Oc2ccccn2)c2ccccc2)cc1
5.0	QSARToolbox	1	0	OCc1cc[nH+]cc1O	OCc1ccncc1O,[O-]c1c[nH+]ccc1CO	mol3720	OCc1ccncc1O
8.94999980926514	QSARToolbox	0	-1	OCc1ccncc1O,[O-]c1c[nH+]ccc1CO	[O-]c1cnccc1CO	mol3720	OCc1ccncc1O
4.19000005722046	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
1.63999998569489	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.19999980926514	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
10.6300001144409	QSARToolbox	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
1.0	QSARToolbox	1	0	Cc1nc(C(=O)O)c(N)[nH+]c1C,Cc1nc(N)c(C(=O)O)[nH+]c1C,Cc1[nH+]c(N)c(C(=O)[O-])[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c([NH3+])[nH+]c1C,Cc1nc([NH3+])c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.48000001907349	QSARToolbox	0	-1	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
2.6800000667572	QSARToolbox	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
-0.730000019073486	QSARToolbox	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
-0.239999994635582	QSARToolbox	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
6.34000015258789	QSARToolbox	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
6.75	QSARToolbox	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
-2.6800000667572	QSARToolbox	1	0	Sc1ccc[nH+]n1,Sc1cccn[nH+]1	Sc1cccnn1,[S-]c1ccc[nH+]n1	mol4037	Sc1cccnn1
8.31999969482422	QSARToolbox	0	-1	Sc1cccnn1,[S-]c1ccc[nH+]n1	[S-]c1cccnn1	mol4037	Sc1cccnn1
-0.75	QSARToolbox	1	0	Sc1cc[nH+]nc1,[S-]c1cc[nH+][nH+]c1,Sc1ccn[nH+]c1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	mol4038	Sc1ccnnc1
6.55000019073486	QSARToolbox	0	-1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
2.25999999046326	QSARToolbox	1	0	CSc1ccc[nH+]n1,CSc1cccn[nH+]1	CSc1cccnn1	mol4044	CSc1cccnn1
3.24000000953674	QSARToolbox	1	0	CSc1ccn[nH+]c1,CSc1cc[nH+]nc1	CSc1ccnnc1	mol4045	CSc1ccnnc1
1.95000004768372	QSARToolbox	1	0	Nc1ncc(Br)c[nH+]1,[NH3+]c1ncc(Br)cn1	Nc1ncc(Br)cn1	mol2455	Nc1ncc(Br)cn1
2.09999990463257	QSARToolbox	1	0	[NH3+]c1cc(Cl)ncn1,Nc1cc(Cl)[nH+]cn1,Nc1cc(Cl)nc[nH+]1	Nc1cc(Cl)ncn1	mol4063	Nc1cc(Cl)ncn1
9.88000011444092	QSARToolbox	1	0	C[NH+]1C(N)=CC=[NH+][C@H]1[S-],CN1C([NH3+])=CC=N[C@H]1S,C[NH+]1C(N)=CC=N[C@H]1S,CN1C(N)=CC=[NH+][C@H]1S,C[NH+]1C([NH3+])=CC=N[C@H]1[S-],CN1C([NH3+])=CC=[NH+][C@H]1[S-]	CN1C(N)=CC=N[C@H]1S,CN1C(N)=CC=[NH+][C@H]1[S-],CN1C([NH3+])=CC=N[C@H]1[S-],C[NH+]1C(N)=CC=N[C@H]1[S-]	mol38021	CN1C(N)=CC=NC1S
3.74000000953674	QSARToolbox	1	0	Nc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)cc(-c2ccccc2)n1	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	mol1339	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
1.36000001430511	QSARToolbox	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
3.0	QSARToolbox	1	0	Nc1[nH+]c(O)ncc1[N+](=O)[O-],Nc1nc(O)[nH+]cc1[N+](=O)[O-],[NH3+]c1nc(O)ncc1[N+](=O)[O-]	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
7.40000009536743	QSARToolbox	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
4.0	QSARToolbox	1	0	COc1cc([NH3+])ncn1,COc1cc(N)[nH+]cn1,COc1cc(N)nc[nH+]1	COc1cc(N)ncn1	mol4095	COc1cc(N)ncn1
4.34000015258789	QSARToolbox	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,[NH3+]c1cnc([O-])nc1[NH3+],Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
11.4799995422363	QSARToolbox	0	-1	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
6.46999979019165	QSARToolbox	1	0	[NH3+]c1cc([NH3+])nc([O-])n1,Nc1cc([NH3+])nc(O)n1,Nc1cc(N)[nH+]c(O)n1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
11.9799995422363	QSARToolbox	0	-1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	Nc1cc(N)nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
3.57999992370605	QSARToolbox	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.1000003814697	QSARToolbox	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
2.9300000667572	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
1.41999995708466	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
1.99000000953674	QSARToolbox	1	0	Oc1c[nH+]cnc1O,Oc1cnc[nH+]c1O,[O-]c1c[nH+]c[nH+]c1O	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	mol4172	Oc1cncnc1O
7.51999998092651	QSARToolbox	0	-1	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	mol4172	Oc1cncnc1O
11.6899995803833	QSARToolbox	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
1.0	QSARToolbox	1	0	CCOc1nc(O)cc[nH+]1,CCOc1nccc(O)[nH+]1	CCOc1nc([O-])cc[nH+]1,CCOc1nccc(O)n1	mol12979	CCOc1nccc(O)n1
1.75	QSARToolbox	1	0	COc1cnc[nH+]c1O,COc1c[nH+]cnc1O	COc1cncnc1O,COc1c[nH+]cnc1[O-]	mol1354	COc1cncnc1O
8.64000034332275	QSARToolbox	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
0.680000007152557	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
-6.63000011444092	QSARToolbox	2	1	Sc1cc[nH+]c[nH+]1	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	mol4202	Sc1ccncn1
6.94000005722046	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
-0.75	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
6.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
1.62000000476837	QSARToolbox	1	0	COc1cc(SC)[nH+]cn1,COc1cc(SC)nc[nH+]1	COc1cc(SC)ncn1	mol4213	COc1cc(SC)ncn1
2.41000008583069	QSARToolbox	1	0	CSc1ccnc[nH+]1,CSc1cc[nH+]cn1	CSc1ccncn1	mol4220	CSc1ccncn1
7.59999990463257	QSARToolbox	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
2.5	QSARToolbox	2	1	Nc1nc(N)c([NH3+])c[nH+]1,Nc1c[nH+]c([NH3+])nc1N,Nc1ncc(N)c([NH3+])[nH+]1,Nc1ncc([NH3+])c(N)[nH+]1,Nc1cnc([NH3+])[nH+]c1N,Nc1[nH+]cc(N)c(N)[nH+]1,Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1nc([NH3+])c(N)c[nH+]1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1
-1.20000004768372	QSARToolbox	1	0	Oc1[nH+]ccc2ccccc12	Oc1nccc2ccccc12	mol4331	Oc1nccc2ccccc12
2.1800000667572	QSARToolbox	1	0	Oc1cc2ccccc2c[nH+]1	Oc1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
9.61999988555908	QSARToolbox	0	-1	Oc1cc2ccccc2cn1	[O-]c1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
-1.89999997615814	QSARToolbox	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
1.86000001430511	QSARToolbox	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
1.35000002384186	QSARToolbox	1	0	O=[N+]([O-])c1c[nH+]cc2ccccc12	O=[N+]([O-])c1cncc2ccccc12	mol4339	O=[N+]([O-])c1cncc2ccccc12
1.5	QSARToolbox	1	0	Brc1ccc2ccccc2[nH+]1	Brc1ccc2ccccc2n1	mol4363	Brc1ccc2ccccc2n1
3.61999988555908	QSARToolbox	1	0	Brc1cccc2[nH+]cccc12	Brc1cccc2ncccc12	mol4365	Brc1cccc2ncccc12
3.13000011444092	QSARToolbox	1	0	Brc1cccc2ccc[nH+]c12	Brc1cccc2cccnc12	mol4368	Brc1cccc2cccnc12
2.82999992370605	QSARToolbox	1	0	Clc1cc[nH+]c2ccc(Br)cc12	Clc1ccnc2ccc(Br)cc12	mol4369	Clc1ccnc2ccc(Br)cc12
2.82999992370605	QSARToolbox	1	0	Clc1cc[nH+]c2cc(Br)ccc12	Clc1ccnc2cc(Br)ccc12	mol4370	Clc1ccnc2cc(Br)ccc12
3.8199999332428	QSARToolbox	1	0	CCOc1ccc2[nH+]ccc(Cl)c2c1	CCOc1ccc2nccc(Cl)c2c1	mol4385	CCOc1ccc2nccc(Cl)c2c1
2.95000004768372	QSARToolbox	1	0	Fc1ccc2[nH+]ccc(Cl)c2c1	Fc1ccc2nccc(Cl)c2c1	mol4386	Fc1ccc2nccc(Cl)c2c1
3.40000009536743	QSARToolbox	1	0	Fc1ccc2c(Cl)cc[nH+]c2c1	Fc1ccc2c(Cl)ccnc2c1	mol4387	Fc1ccc2c(Cl)ccnc2c1
3.9300000667572	QSARToolbox	1	0	COc1ccc2[nH+]ccc(Cl)c2c1	COc1ccc2nccc(Cl)c2c1	mol4389	COc1ccc2nccc(Cl)c2c1
4.32000017166138	QSARToolbox	1	0	COc1ccc2c(Cl)cc[nH+]c2c1	COc1ccc2c(Cl)ccnc2c1	mol4390	COc1ccc2c(Cl)ccnc2c1
3.96000003814697	QSARToolbox	1	0	Cc1ccc2[nH+]ccc(Cl)c2c1	Cc1ccc2nccc(Cl)c2c1	mol4391	Cc1ccc2nccc(Cl)c2c1
4.0	QSARToolbox	1	0	Cc1ccc2c(Cl)cc[nH+]c2c1	Cc1ccc2c(Cl)ccnc2c1	mol4392	Cc1ccc2c(Cl)ccnc2c1
2.64000010490417	QSARToolbox	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.75	QSARToolbox	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
4.30999994277954	QSARToolbox	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.25	QSARToolbox	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.30999994277954	QSARToolbox	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
5.0	QSARToolbox	1	0	CCCc1ccc(O)c2[nH+]cccc12	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
9.69999980926514	QSARToolbox	0	-1	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	CCCc1ccc([O-])c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
1.79999995231628	QSARToolbox	1	0	Oc1ccc(C(F)(F)F)c2ccc[nH+]c12	[O-]c1ccc(C(F)(F)F)c2ccc[nH+]c12,Oc1ccc(C(F)(F)F)c2cccnc12	mol4429	Oc1ccc(C(F)(F)F)c2cccnc12
2.59999990463257	QSARToolbox	1	0	Oc1cc(C(F)(F)F)cc2ccc[nH+]c12	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
1.10000002384186	QSARToolbox	1	0	Oc1cc(C(F)(F)F)cc2ccc[nH+]c12	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
2.40000009536743	QSARToolbox	1	0	Oc1c(C(F)(F)F)ccc2ccc[nH+]c12	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
9.80000019073486	QSARToolbox	0	-1	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	[O-]c1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
0.259999990463257	QSARToolbox	1	0	Sc1nc2ccccc2c[nH+]1,Sc1ncc2ccccc2[nH+]1	Sc1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.18000030517578	QSARToolbox	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
2.97000002861023	QSARToolbox	1	0	CSc1nc[nH+]c2ccccc12,CSc1[nH+]cnc2ccccc12	CSc1ncnc2ccccc12	mol4646	CSc1ncnc2ccccc12
1.80999994277954	QSARToolbox	1	0	Oc1ncc2cccnc2[nH+]1,Oc1nc2ncccc2c[nH+]1,Oc1ncc2ccc[nH+]c2n1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	mol1438	Oc1ncc2cccnc2n1
1.60000002384186	QSARToolbox	1	0	Oc1ncc2cccnc2[nH+]1,Oc1nc2ncccc2c[nH+]1,Oc1ncc2ccc[nH+]c2n1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	mol1438	Oc1ncc2cccnc2n1
4.25	QSARToolbox	1	0	Nc1ccc2nccnc2[nH+]1,[NH3+]c1ccc2nccnc2n1,Nc1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]ccnc2n1	Nc1ccc2nccnc2n1	mol2481	Nc1ccc2nccnc2n1
-2.0	QSARToolbox	2	1	[NH3+]c1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]cc[nH+]c2n1,Nc1ccc2[nH+]ccnc2[nH+]1,[NH3+]c1ccc2[nH+]ccnc2n1,[NH3+]c1ccc2nccnc2[nH+]1,Nc1ccc2ncc[nH+]c2[nH+]1	Nc1ccc2nccnc2[nH+]1,[NH3+]c1ccc2nccnc2n1,Nc1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]ccnc2n1	mol2481	Nc1ccc2nccnc2n1
0.100000001490116	QSARToolbox	1	0	Oc1nc2cccnc2[nH+]c1O,[O-]c1nc2[nH+]cccc2[nH+]c1O,Oc1nc2ccc[nH+]c2nc1O,Oc1nc2ncccc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2[nH+]c1O	[O-]c1nc2cccnc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2nc1O,Oc1nc2cccnc2nc1O,[O-]c1nc2[nH+]cccc2nc1O,[O-]c1nc2ncccc2[nH+]c1O	mol4691	Oc1nc2cccnc2nc1O
8.48999977111816	QSARToolbox	0	-1	[O-]c1nc2cccnc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2nc1O,Oc1nc2cccnc2nc1O,[O-]c1nc2[nH+]cccc2nc1O,[O-]c1nc2ncccc2[nH+]c1O	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
11.8599996566772	QSARToolbox	-1	-2	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	[O-]c1nc2cccnc2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
2.70000004768372	QSARToolbox	1	0	Oc1cnc2[nH+]cccc2n1,[O-]c1c[nH+]c2[nH+]cccc2n1,Oc1cnc2ncccc2[nH+]1,Oc1c[nH+]c2ncccc2n1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	mol1835	Oc1cnc2ncccc2n1
3.9300000667572	QSARToolbox	1	0	Oc1cnc2[nH+]cccc2n1,[O-]c1c[nH+]c2[nH+]cccc2n1,Oc1cnc2ncccc2[nH+]1,Oc1c[nH+]c2ncccc2n1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	mol1835	Oc1cnc2ncccc2n1
7.88000011444092	QSARToolbox	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
0.119999997317791	QSARToolbox	1	0	Oc1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2[nH+]1,[O-]c1c[nH+]c2ccc[nH+]c2n1,Oc1c[nH+]c2cccnc2n1	[O-]c1c[nH+]c2cccnc2n1,[O-]c1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2n1	mol4692	Oc1cnc2cccnc2n1
8.30000019073486	QSARToolbox	0	-1	[O-]c1c[nH+]c2cccnc2n1,[O-]c1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2n1	[O-]c1cnc2cccnc2n1	mol4692	Oc1cnc2cccnc2n1
3.75999999046326	QSARToolbox	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.75	QSARToolbox	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90000009536743	QSARToolbox	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
4.57000017166138	QSARToolbox	1	0	Cc1nc2cc[nH+]cc2nc1O,Cc1[nH+]c2cc[nH+]cc2nc1[O-],Cc1[nH+]c2ccncc2nc1O,Cc1nc2ccncc2[nH+]c1O	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
4.55999994277954	QSARToolbox	1	0	Cc1nc2cc[nH+]cc2nc1O,Cc1[nH+]c2cc[nH+]cc2nc1[O-],Cc1[nH+]c2ccncc2nc1O,Cc1nc2ccncc2[nH+]c1O	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
8.32999992370606	QSARToolbox	0	-1	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	Cc1nc2ccncc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
9.1899995803833	QSARToolbox	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
8.11999988555908	QSARToolbox	1	0	C[C@H](Cl)C[NH+](C)C	C[C@H](Cl)CN(C)C	mol15968	CC(Cl)CN(C)C
9.27000045776367	QSARToolbox	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
8.36999988555908	QSARToolbox	2	1	CCCCCCCCCCCC[NH2+]CCC[NH3+]	CCCCCCCCCCCC[NH2+]CCCN,CCCCCCCCCCCCNCCC[NH3+]	mol15123	CCCCCCCCCCCCNCCCN
8.14999961853027	QSARToolbox	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.19999980926514	QSARToolbox	1	0	C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1	CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1	mol38022	CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
3.20000004768372	QSARToolbox	1	0	Clc1cc(Cl)c2nc[nH+]cc2c1,Clc1cc(Cl)c2[nH+]cncc2c1	Clc1cc(Cl)c2ncncc2c1	mol4612	Clc1cc(Cl)c2ncncc2c1
1.13999998569489	QSARToolbox	1	0	Cc1nc([NH3+])ncc1C#N,Cc1nc(N)[nH+]cc1C#N,Cc1[nH+]c(N)ncc1C#N	Cc1nc(N)ncc1C#N	mol7027	Cc1nc(N)ncc1C#N
2.57999992370605	QSARToolbox	1	0	Nc1ncc([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])ncc1[N+](=O)[O-],Nc1ncc([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])c(N)n1	mol7310	Nc1ncc([N+](=O)[O-])c(N)n1
8.56999969482422	QSARToolbox	1	0	CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CCCNC[C@H](O)c1ccc(O)c(O)c1,CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1	mol24311	CCCNCC(O)c1ccc(O)c(O)c1
8.85999965667725	QSARToolbox	1	0	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.30000019073486	QSARToolbox	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	mol2129	CN(C)CCc1cccnc1
9.27999973297119	QSARToolbox	1	0	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.28000020980835	QSARToolbox	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
7.5	QSARToolbox	1	0	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3[nH+]c2c1,CCOc1ccc2c([NH3+])c3cc([N+](=O)[O-])ccc3nc2c1	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1	mol4981	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1
9.38000011444092	QSARToolbox	0	-1	COc1ccc(C)c(O)c1	COc1ccc(C)c([O-])c1	mol10434	COc1ccc(C)c(O)c1
0.28999999165535	QSARToolbox	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.259999990463257	QSARToolbox	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
9.43000030517578	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(c1ccccc1)c1ccccc1)N(C)C	mol3221	CC(CC(c1ccccc1)c1ccccc1)N(C)C
1.24000000953674	QSARToolbox	2	1	Cc1cccc2c([NH3+])c3ccccc3[nH+]c12	Cc1cccc2c(N)c3ccccc3[nH+]c12,Cc1cccc2c([NH3+])c3ccccc3nc12	mol8372	Cc1cccc2c(N)c3ccccc3nc12
9.60999965667725	QSARToolbox	1	0	COc1ccc2nc3ccccc3c([NH3+])c2c1,COc1ccc2[nH+]c3ccccc3c(N)c2c1	COc1ccc2nc3ccccc3c(N)c2c1	mol8370	COc1ccc2nc3ccccc3c(N)c2c1
4.19999980926514	QSARToolbox	0	-1	COc1ccc(C)cc1C(=O)O	COc1ccc(C)cc1C(=O)[O-]	mol10877	COc1ccc(C)cc1C(=O)O
8.64999961853027	QSARToolbox	1	0	C[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CN1CCC(c2ccccc2)(c2ccccc2)CC1	mol1247	CN1CCC(c2ccccc2)(c2ccccc2)CC1
3.39000010490417	QSARToolbox	1	0	C[NH2+]c1cnccn1,CNc1cncc[nH+]1,CNc1c[nH+]ccn1	CNc1cnccn1	mol3993	CNc1cnccn1
9.71000003814697	QSARToolbox	1	0	CCCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCCN(C)[C@@H]1CCc2ccccc2C1	mol3537	CCCCN(C)C1CCc2ccccc2C1
2.0	QSARToolbox	1	0	[O-]c1nc[nH+]c2ccc[nH+]c12,Oc1nc[nH+]c2cccnc12,Oc1ncnc2ccc[nH+]c12,Oc1[nH+]cnc2cccnc12	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.94999980926514	QSARToolbox	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.97999954223633	QSARToolbox	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
5.69999980926514	QSARToolbox	0	-1	O=C(O)CCCCCCc1ccccc1	O=C([O-])CCCCCCc1ccccc1	mol2353	O=C(O)CCCCCCc1ccccc1
9.4399995803833	QSARToolbox	1	0	C[C@@H]([NH3+])[C@H](O)c1ccccc1	C[C@@H](N)[C@H](O)c1ccccc1	mol3424	CC(N)C(O)c1ccccc1
4.84999990463257	QSARToolbox	1	0	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	NNc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
2.47000002861023	QSARToolbox	2	1	N[NH2+]c1c[nH+]c2ccccc2c1,[NH3+]Nc1c[nH+]c2ccccc2c1,[NH3+][NH2+]c1cnc2ccccc2c1	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
5.80000019073486	QSARToolbox	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
8.69999980926514	QSARToolbox	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.65999984741211	QSARToolbox	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
9.57999992370606	QSARToolbox	1	0	C[C@H]1CCCC[NH+]1CCCOc1ccccc1	C[C@H]1CCCCN1CCCOc1ccccc1	mol33190	CC1CCCCN1CCCOc1ccccc1
11.0	QSARToolbox	1	0	CCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC	mol3266	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC
6.87799978256226	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.92000007629395	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
7.0	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
-0.5	QSARToolbox	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
-0.100000001490116	QSARToolbox	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
4.51000022888184	QSARToolbox	1	0	Cc1cccc2cc3cccc(C)c3[nH+]c12	Cc1cccc2cc3cccc(C)c3nc12	mol8374	Cc1cccc2cc3cccc(C)c3nc12
3.75	QSARToolbox	1	0	[NH3+]c1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-],Nc1nc(=O)n([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)cc1O,Nc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1nc(=[OH+])n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,[NH3+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)cc1O	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-],[NH3+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	mol38023	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1O
6.6399998664856	QSARToolbox	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
1.10000002384186	QSARToolbox	1	0	O=c1[nH]cnc2[nH+]c(C(F)(F)F)[nH]c12,O=c1[nH]c[nH+]c2nc(C(F)(F)F)[nH]c12	O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12	mol9848	O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12
7.69999980926514	QSARToolbox	0	-1	Oc1ncc2nccnc2n1,[O-]c1ncc2ncc[nH+]c2n1,[O-]c1ncc2[nH+]ccnc2n1	[O-]c1ncc2nccnc2n1	mol4811	Oc1ncc2nccnc2n1
6.40999984741211	QSARToolbox	0	-1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.20000004768372	QSARToolbox	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
10.6300001144409	QSARToolbox	1	0	Cc1[nH+]c2c([O-])nc(=O)n(C)c2[nH+]c1O,Cc1[nH+]c2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2[nH+]c1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1O,Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1O	Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c([O-])nc(=O)n(C)c2[nH+]c1O	mol8139	Cc1nc2c(O)nc(=O)n(C)c2nc1O
3.74000000953674	QSARToolbox	0	-1	Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c([O-])nc(=O)n(C)c2[nH+]c1O	Cc1nc2c([O-])nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1[O-]	mol8139	Cc1nc2c(O)nc(=O)n(C)c2nc1O
6.86999988555908	QSARToolbox	0	-1	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
10.0	QSARToolbox	-1	-2	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	[O-]c1nc2cncnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
6.44000005722046	QSARToolbox	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1Br	CC(C)c1ccc(Br)c(=O)c([O-])c1Br	mol1632	CC(C)c1ccc(Br)c(=O)c(O)c1Br
2.57999992370605	QSARToolbox	1	0	[O-]c1nc2[nH+]c[nH+]cc2[nH]1,Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
8.23999977111816	QSARToolbox	0	-1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
8.1899995803833	QSARToolbox	0	-1	Cc1cnc2[nH]cnc(=O)c2n1	Cc1cnc2[n-]cnc(=O)c2n1	mol10101	Cc1cnc2[nH]cnc(=O)c2n1
6.51999998092651	QSARToolbox	0	-1	S=c1ncc2nccnc2[nH]1	S=c1ncc2nccnc2[n-]1	mol9634	S=c1ncc2nccnc2[nH]1
3.21000003814697	QSARToolbox	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
9.97000026702881	QSARToolbox	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
6.73999977111816	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]cnc(=O)c2[nH]1	O=c1[n-]c2c(=O)nc[nH]c2c(=O)[nH]1,O=c1[nH]c(=O)c2[n-]cnc(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]cnc(=O)c2[nH]1	mol38024	O=c1[nH]c(=O)c2[nH]cnc(=O)c2[nH]1
8.09000015258789	QSARToolbox	0	-1	Cc1cnc2c(=O)nc[nH]c2n1	Cc1cnc2c(=O)nc[n-]c2n1	mol10102	Cc1cnc2c(=O)nc[nH]c2n1
13.3999996185303	QSARToolbox	1	0	CC1=CC(C)=[NH+]CCN1,CC1=CC(C)=NCC[NH2+]1	CC1=CC(C)=NCCN1	mol3897	CC1=CC(C)=NCCN1
10.3699998855591	QSARToolbox	1	0	NC(=[NH2+])c1cccc([N+](=O)[O-])c1	N=C(N)c1cccc([N+](=O)[O-])c1	mol38025	N=C(N)c1cccc([N+](=O)[O-])c1
9.64999961853027	QSARToolbox	2	1	C1CNCCOCC[NH2+]CCNCCOCCNCC[NH2+]CCOCCN1,C1CNCCOCCNCC[NH2+]CCOCC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CCOCCNCCNCCOCCN1,C1CNCCOCC[NH2+]CCNCCOCC[NH2+]CCNCCOCCN1	C1CNCCOCCNCC[NH2+]CCOCCNCCNCCOCCN1	mol38026	C1CNCCOCCNCCNCCOCCNCCNCCOCCN1
9.14999961853027	QSARToolbox	2	1	C1CNCCOCC[NH2+]CCNCCOCCNCC[NH2+]CCOCCN1,C1CNCCOCCNCC[NH2+]CCOCC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CCOCCNCCNCCOCCN1,C1CNCCOCC[NH2+]CCNCCOCC[NH2+]CCNCCOCCN1	C1CNCCOCCNCC[NH2+]CCOCCNCCNCCOCCN1	mol38026	C1CNCCOCCNCCNCCOCCNCCNCCOCCN1
3.15000009536743	QSARToolbox	1	0	CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)O	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O,CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol19438	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O
10.6999998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCC[NH2+]CCCNCCCNCCCNCCC[NH2+]CCCNC1	C1CNCCCNCCCNCCCNCCC[NH2+]CCCNCCCNCCCNC1	mol38027	C1CNCCCNCCCNCCCNCCCNCCCNCCCNCCCNC1
10.4499998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCC[NH2+]CCCNCCCNCCCNCCC[NH2+]CCCNC1	C1CNCCCNCCCNCCCNCCC[NH2+]CCCNCCCNCCCNC1	mol38027	C1CNCCCNCCCNCCCNCCCNCCCNCCCNCCCNC1
1.20000004768372	QSARToolbox	4	3	C1C[NH2+]CC[NH2+]CCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CC[NH2+]CCOCCN1	mol38028	C1CNCCNCCOCCNCCN1
6.84999990463257	QSARToolbox	1	0	CN(C)/C=N/c1ccc(Cl)c[nH+]1,CN(C)/C=[NH+]/c1ccc(Cl)cn1	CN(C)/C=N/c1ccc(Cl)cn1	mol38029	CN(C)/C=N/c1ccc(Cl)cn1
5.36999988555908	QSARToolbox	1	0	CN(C)/C=N/c1ccc([N+](=O)[O-])c[nH+]1,CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cn1	CN(C)/C=N/c1ccc([N+](=O)[O-])cn1	mol38030	CN(C)/C=N/c1ccc([N+](=O)[O-])cn1
9.31999969482422	QSARToolbox	1	0	C[NH2+]CCOc1cc(C)c(O)cc1C(C)C	C[NH2+]CCOc1cc(C)c([O-])cc1C(C)C,CNCCOc1cc(C)c(O)cc1C(C)C	mol38031	CNCCOc1cc(C)c(O)cc1C(C)C
6.98000001907349	QSARToolbox	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.94999980926514	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])CCONC(N)=O	COC(=O)[C@H](N)CCONC(N)=O	mol13707	COC(=O)C(N)CCONC(N)=O
7.09999990463257	QSARToolbox	1	0	COc1cccc(OC)c1OCC[NH+](C)CCOc1cc(C)c(O)cc1C(C)C	COc1cccc(OC)c1OCC[NH+](C)CCOc1cc(C)c([O-])cc1C(C)C,COc1cccc(OC)c1OCCN(C)CCOc1cc(C)c(O)cc1C(C)C	mol38032	COc1cccc(OC)c1OCCN(C)CCOc1cc(C)c(O)cc1C(C)C
5.90000009536743	QSARToolbox	1	0	C1CNCCN(Cc2n[nH]c(CN3CCNCC[NH2+]CC3)n2)CCN1,C1CNCCN(Cc2nc(CN3CCNCCNCC3)[nH+][nH]2)CCN1,C1CNCCN(Cc2n[nH]c(C[NH+]3CCNCCNCC3)n2)CCN1,C1CNCCN(Cc2nc(C[NH+]3CCNCCNCC3)n[nH]2)CCN1,C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)[nH+]2)CCN1,C1CNCCN(Cc2nc(CN3CCNCC[NH2+]CC3)n[nH]2)CCN1	C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1	mol38033	C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1
5.32000017166138	QSARToolbox	1	0	NCCNCc1cc(C[NH2+]CCN)n[nH]1,NCCNCc1cc(CNCC[NH3+])[nH]n1,NCCNCc1cc(CNCCN)[nH+][nH]1,NCCNCc1cc(CNCC[NH3+])n[nH]1,NCCNCc1cc(C[NH2+]CCN)[nH]n1	NCCNCc1cc(CNCCN)[nH]n1	mol38034	NCCNCc1cc(CNCCN)[nH]n1
6.07999992370606	QSARToolbox	4	3	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
4.3899998664856	QSARToolbox	0	-1	CC(C)(C)P(c1ccc(C(=O)O)cc1)C(C)(C)C	CC(C)(C)P(c1ccc(C(=O)[O-])cc1)C(C)(C)C	mol38035	CC(C)(C)P(c1ccc(C(=O)O)cc1)C(C)(C)C
9.36999988555908	QSARToolbox	0	-1	O=C([O-])[C@@H]1OCC[NH2+]CCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCOCCOCC[NH2+]CCO[C@H]1C(=O)O,O=C(O)[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCC[NH2+]CCOCCOCC[NH2+]CCO[C@H]1C(=O)[O-]	O=C([O-])[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCOCCOCC[NH2+]CCO[C@H]1C(=O)[O-]	mol38038	O=C(O)[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O
5.23000001907349	QSARToolbox	1	0	c1ccc(CSCc2cccc[nH+]2)nc1	c1ccc(CSCc2ccccn2)nc1	mol38039	c1ccc(CSCc2ccccn2)nc1
3.10999989509583	QSARToolbox	1	0	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
7.94999980926514	QSARToolbox	5	4	C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCC[NH2+]CCCC1	C1CCCCC[NH2+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCCNCCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCC[NH2+]CCCC1,C1CCCCC[NH2+]CCC[NH2+]CCCNCCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCCNCCC[NH2+]CCCNCCCC1	mol38040	C1CCCCCNCCCNCCCNCCCCCCCCCCNCCCNCCCNCCCC1
4.15000009536743	QSARToolbox	5	4	C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCC[NH2+]CCNCC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1	C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCCNCC[NH2+]CC[NH2+]CCCC1,C1CCCCNCC[NH2+]CCNCCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCCNCCNCC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CCNCCCC1,C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CCNCC[NH2+]CCCC1,C1CCCC[NH2+]CCNCC[NH2+]CCCCCCCCC[NH2+]CCNCC[NH2+]CCCC1	mol38041	C1CCCCNCCNCCNCCCCCCCCCNCCNCCNCCCC1
7.90000009536743	QSARToolbox	5	4	C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCC[NH2+]CCCNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1	C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCCNCCC[NH2+]CCC[NH2+]CCC1,C1CCCNCCCNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCC[NH2+]CCCNCCC[NH2+]CCCCCCC[NH2+]CCCNCCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCCNCCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCCNCCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCCNCCC1	mol38042	C1CCCNCCCNCCCNCCCCCCCNCCCNCCCNCCC1
4.05999994277954	QSARToolbox	3	2	C1C[NH2+]CC[NH2+]CCOCCOCC[NH2+]C1	C1C[NH2+]CCNCCOCCOCC[NH2+]C1,C1CNCCOCCOCC[NH2+]CC[NH2+]C1,C1CNCC[NH2+]CCOCCOCC[NH2+]C1	mol38043	C1CNCCNCCOCCOCCNC1
9.94999980926514	QSARToolbox	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C,CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C	mol38044	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C
8.19999980926514	QSARToolbox	1	0	CC(=[OH+])Nc1ccc2cc3ccc(N)cc3nc2c1,CC(=O)Nc1ccc2cc3ccc(N)cc3[nH+]c2c1,CC(=O)Nc1ccc2cc3ccc([NH3+])cc3nc2c1	CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1	mol38045	CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1
6.25	QSARToolbox	1	0	CC(=O)Nc1ccc2cc3ccc(NC(C)=[OH+])cc3nc2c1,CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1	mol38046	CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
9.39000034332275	QSARToolbox	1	0	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H]([OH2+])[C@@H](O)C2,CC(C)(C)NC[C@@H]([OH2+])COc1cccc2c1C[C@@H](O)[C@@H](O)C2,CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H]([OH2+])C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2	mol38047	CC(C)(C)NCC(O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2
9.31999969482422	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H]([OH2+])CNC(C)(C)C,C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)(C)C	mol38048	C=CCOc1ccccc1OCC(O)CNC(C)(C)C
9.27999973297119	QSARToolbox	1	0	CC(C)(C)[NH2+]CCO	CC(C)(C)NCCO	mol12502	CC(C)(C)NCCO
8.51000022888184	QSARToolbox	1	0	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1,CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=[OH+])OC1CC(C)(C)NC(C)(C)C1	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)NC(C)(C)C1	mol38049	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)NC(C)(C)C1
8.36999988555908	QSARToolbox	1	0	CC(C)(CCCN)CCC[NH3+]	CC(C)(CCCN)CCCN	mol38050	CC(C)(CCCN)CCCN
2.70000004768372	QSARToolbox	0	-1	CC(C)(CNCC(C)(C)C(=O)O)C(=O)O,CC(C)(C[NH2+]CC(C)(C)C(=O)O)C(=O)[O-]	CC(C)(C[NH2+]CC(C)(C)C(=O)[O-])C(=O)[O-],CC(C)(CNCC(C)(C)C(=O)O)C(=O)[O-]	mol38051	CC(C)(CNCC(C)(C)C(=O)O)C(=O)O
6.44999980926514	QSARToolbox	1	0	C#CC(C)(C)[NH2+]C(C)(C)C#C	C#CC(C)(C)NC(C)(C)C#C	mol5887	C#CC(C)(C)NC(C)(C)C#C
4.92000007629395	QSARToolbox	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
10.0	QSARToolbox	0	-1	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CC[NH+]1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)([O-])C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	mol38054	COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
8.36999988555908	QSARToolbox	0	-1	COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc(C#N)cc1,COCCNCCO[P@](=O)(O)Oc1ccc(C#N)cc1,COCCNCCO[P@](=O)([O-])Oc1ccc(C#[NH+])cc1	COCCNCCO[P@](=O)([O-])Oc1ccc(C#N)cc1	mol38055	COCCNCCOP(=O)(O)Oc1ccc(C#N)cc1
9.17000007629395	QSARToolbox	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
8.65999984741211	QSARToolbox	1	0	COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol32904	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
3.53999996185303	QSARToolbox	1	0	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2cccc[nH+]2)cc1,COc1ccc(SCC([OH2+])(CSc2ccc(OC)cc2)c2ccccn2)cc1	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1	mol38056	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1
5.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)OC[C@@H](C)C[NH2+]2	COc1ccc2c(c1)OC[C@@H](C)CN2	mol38057	COc1ccc2c(c1)OCC(C)CN2
5.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)OCCC[NH2+]2	COc1ccc2c(c1)OCCCN2	mol38058	COc1ccc2c(c1)OCCCN2
2.61999988555908	QSARToolbox	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH2+]c1cc(Cl)ccc1-3	COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3	mol38059	COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3
3.99000000953674	QSARToolbox	1	0	COc1ccc2[nH]c3c4ccc(Cl)cc4[nH+]cc3c2c1	COc1ccc2[nH]c3c4ccc(Cl)cc4ncc3c2c1	mol38060	COc1ccc2[nH]c3c4ccc(Cl)cc4ncc3c2c1
7.09999990463257	QSARToolbox	1	0	COc1cccc(C(=O)CC[NH+]2CCOCC2)c1	COc1cccc(C(=O)CCN2CCOCC2)c1	mol14966	COc1cccc(C(=O)CCN2CCOCC2)c1
6.19000005722046	QSARToolbox	-1	-2	CP(CC(=O)[O-])CC(=O)O	CP(CC(=O)[O-])CC(=O)[O-]	mol38061	CP(CC(=O)O)CC(=O)O
10.710000038147	QSARToolbox	0	-1	CSC[C@](O)(C[S-])c1cccc[nH+]1,CSC[C@](O)(CS)c1ccccn1,CSC[C@]([OH2+])(C[S-])c1ccccn1	CSC[C@]([O-])(CS)c1ccccn1,CSC[C@](O)(C[S-])c1ccccn1	mol38062	CSCC(O)(CS)c1ccccn1
6.65999984741211	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=[OH+])[C@@H](N)Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1	mol38063	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1
6.65999984741211	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=[OH+])[C@@H](N)Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1	mol38064	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1
8.05000019073486	QSARToolbox	2	1	NC(=[NH2+])N[C@@H]1CCCC[C@H]1[NH3+]	N=C(N)N[C@@H]1CCCC[C@H]1[NH3+],NC(=[NH2+])N[C@@H]1CCCC[C@H]1N	mol38065	N=C(N)N[C@@H]1CCCC[C@H]1N
4.5	QSARToolbox	1	0	[NH3+]c1cc2c3c(cccc3c1)CC2	Nc1cc2c3c(cccc3c1)CC2	mol2165	Nc1cc2c3c(cccc3c1)CC2
2.36999988555908	QSARToolbox	1	0	Nc1ccc([NH3+])c([N+](=O)[O-])c1,Nc1ccc([NH3+])cc1[N+](=O)[O-]	Nc1ccc(N)c([N+](=O)[O-])c1	mol17649	Nc1ccc(N)c([N+](=O)[O-])c1
4.57999992370606	QSARToolbox	1	0	[NH3+]c1ccc2c3c(cccc13)CC2	Nc1ccc2c3c(cccc13)CC2	mol1450	Nc1ccc2c3c(cccc13)CC2
8.27000045776367	QSARToolbox	1	0	[OH+]=C(CN1CCCC1)NCc1ccccc1,O=C(C[NH+]1CCCC1)NCc1ccccc1	O=C(CN1CCCC1)NCc1ccccc1	mol32085	O=C(CN1CCCC1)NCc1ccccc1
5.09999990463257	QSARToolbox	3	2	O=C1C[NH2+]CC(=[OH+])NCCC[NH2+]CCNCCCN1,[OH+]=C1CNCC(=[OH+])NCCC[NH2+]CCNCCCN1,O=C1C[NH2+]CC(=O)NCCC[NH2+]CC[NH2+]CCCN1,O=C1CNCC(=[OH+])NCCC[NH2+]CC[NH2+]CCCN1,O=C1C[NH2+]CC(=[OH+])NCCCNCC[NH2+]CCCN1,[OH+]=C1C[NH2+]CC(=[OH+])NCCCNCCNCCCN1	[OH+]=C1CNCC(=[OH+])NCCCNCCNCCCN1,O=C1C[NH2+]CC(=[OH+])NCCCNCCNCCCN1,O=C1CNCC(=[OH+])NCCC[NH2+]CCNCCCN1,O=C1CNCC(=[OH+])NCCCNCC[NH2+]CCCN1,O=C1CNCC(=O)NCCC[NH2+]CC[NH2+]CCCN1,O=C1C[NH2+]CC(=O)NCCC[NH2+]CCNCCCN1	mol38066	O=C1CNCC(=O)NCCCNCCNCCCN1
11.2399997711182	QSARToolbox	-1	-2	O=C([O-])CN1CCNCCN(CC(=O)O)CCOCC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)[O-])CCOCC1,O=C([O-])CN1CCNCC[NH+](CC(=O)[O-])CCOCC1	O=C([O-])CN1CCNCCN(CC(=O)[O-])CCOCC1	mol38067	O=C(O)CN1CCNCCN(CC(=O)O)CCOCC1
2.98000001907349	QSARToolbox	1	0	[OH2+]C(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1,OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1cccc[nH+]1	OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1	mol38068	OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1
7.23000001907349	QSARToolbox	1	0	OCCCNCc1cc(C[NH2+]CCCO)n[nH]1,OCCCNCc1cc(CNCCC[OH2+])n[nH]1,OCCCNCc1cc(C[NH2+]CCCO)[nH]n1,OCCCNCc1cc(CNCCC[OH2+])[nH]n1,OCCCNCc1cc(CNCCCO)[nH+][nH]1	OCCCNCc1cc(CNCCCO)[nH]n1	mol38069	OCCCNCc1cc(CNCCCO)[nH]n1
4.59999990463257	QSARToolbox	0	-1	N#Cc1ccc(O[P@](=O)(O)OCCNCC(F)(F)F)cc1,N#Cc1ccc(O[P@](=O)([O-])OCC[NH2+]CC(F)(F)F)cc1,[NH+]#Cc1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)cc1	N#Cc1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)cc1	mol38070	N#Cc1ccc(OP(=O)(O)OCCNCC(F)(F)F)cc1
6.53999996185303	QSARToolbox	1	0	SCc1c[nH]c[nH+]1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	mol16030	SCc1c[nH]cn1
8.18000030517578	QSARToolbox	2	1	C[C@@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol38071	C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
4.75	QSARToolbox	0	-1	N[P@](=O)(O)N(CCCl)CCCl	[NH-][P@](=O)(O)N(CCCl)CCCl,N[P@](=O)([O-])N(CCCl)CCCl	mol16051	NP(=O)(O)N(CCCl)CCCl
7.09999990463257	QSARToolbox	0	-1	CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1	CC[C@]1(C(=O)[O-])CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1	mol38072	CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
6.36999988555908	QSARToolbox	6	5	NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](C[NH2+][C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1N)[C@H]4O)[C@@H]([OH2+])[C@H](N)C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1N)[C@H]4[OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+])[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3[NH3+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H](O)[C@@H]1O)[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]1[NH3+])[C@H]4[OH2+])[C@@H](O)[C@H](N)C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH2+]C[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H]([OH2+])[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1O)[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1N)[C@H]4[OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]3N,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](C[NH2+][C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]1N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3[NH3+],N[C@@H]1C[C@H](N)[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]3NC[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H]([OH2+])[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1[NH3+])[C@H]4O)[C@@H]([OH2+])[C@H](N)C[C@@H]3N,N[C@@H]1C[C@H]([NH3+])[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH2+]C[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H](O)[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+])[C@H]4O)[C@@H](O)[C@H]([NH3+])C[C@@H]3N,N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@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[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O	N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4N)[C@H]3[OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3[OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3[OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4N)[C@H]3O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O	mol38074	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
9.39999961853027	QSARToolbox	1	0	CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H]([OH2+])CON=C(C1CC1)C1CC1,CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1,CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1	CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CON=C(C1CC1)C1CC1	mol38075	CC(C)(Cc1c[nH]c2ccccc12)NCC(O)CON=C(C1CC1)C1CC1
10.3000001907349	QSARToolbox	0	-1	C#CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	C#CC(C)(C)NC[C@@H]([O-])CON=C(C1CC1)C1CC1	mol38076	C#CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
9.39999961853027	QSARToolbox	1	0	C[C@H](NC[C@H](O)CO[NH+]=C(C1CC1)C1CC1)c1ccccc1,C[C@H]([NH2+]C[C@H](O)CON=C(C1CC1)C1CC1)c1ccccc1,C[C@H](NC[C@H]([OH2+])CON=C(C1CC1)C1CC1)c1ccccc1	C[C@H](NC[C@H](O)CON=C(C1CC1)C1CC1)c1ccccc1	mol38077	CC(NCC(O)CON=C(C1CC1)C1CC1)c1ccccc1
9.30000019073486	QSARToolbox	1	0	COc1ccc(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)cc1OC,COc1ccc(CCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)cc1OC,COc1ccc(CCNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)cc1OC	COc1ccc(CCNC[C@H](O)CON=C(C2CC2)C2CC2)cc1OC	mol38078	COc1ccc(CCNCC(O)CON=C(C2CC2)C2CC2)cc1OC
9.14999961853027	QSARToolbox	1	0	COc1ccc(C[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1,COc1ccc(CNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)c(OC)c1,COc1ccc(CNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)c(OC)c1	COc1ccc(CNC[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1	mol38079	COc1ccc(CNCC(O)CON=C(C2CC2)C2CC2)c(OC)c1
10.1000003814697	QSARToolbox	1	0	[OH2+][C@H](CNC1CCCCC1)CON=C(C1CC1)C1CC1,O[C@H](C[NH2+]C1CCCCC1)CON=C(C1CC1)C1CC1,O[C@H](CNC1CCCCC1)CO[NH+]=C(C1CC1)C1CC1	O[C@H](CNC1CCCCC1)CON=C(C1CC1)C1CC1	mol38080	OC(CNC1CCCCC1)CON=C(C1CC1)C1CC1
9.55000019073486	QSARToolbox	1	0	Cc1ccc([NH+](CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1,Cc1ccc([NH+](CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	Cc1ccc([NH+](CC2=NCCN2)c2cccc([O-])c2)cc1,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	mol29743	Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
10.1000003814697	QSARToolbox	1	0	O[C@H](CNC[C@@H]1COc2ccccc2O1)CO[NH+]=C(C1CC1)C1CC1,[OH2+][C@H](CNC[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1,O[C@H](C[NH2+]C[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1	O[C@H](CNC[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1	mol38081	OC(CNCC1COc2ccccc2O1)CON=C(C1CC1)C1CC1
9.80000019073486	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1,CC(C)(C)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1	CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	mol17333	CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
9.21000003814697	QSARToolbox	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.52999973297119	QSARToolbox	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
3.79999995231628	QSARToolbox	2	1	CCSc1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2	CCSc1ccc2c(c1)[NH+](CCCN1CCN(C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2	mol38082	CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
3.78999996185303	QSARToolbox	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
10.1999998092651	QSARToolbox	1	0	COc1ccccc1N1CCN(CCNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CC[NH+](CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1[NH+]1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CCN(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CCN(CCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)CC1	COc1ccccc1N1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1	mol38083	COc1ccccc1N1CCN(CCNCC(O)CON=C(C2CC2)C2CC2)CC1
9.85000038146973	QSARToolbox	1	0	C[C@H](CCOC(=[OH+])N(C)C)N(C)C,C[C@H](CCOC(=O)N(C)C)[NH+](C)C	C[C@H](CCOC(=O)N(C)C)N(C)C	mol38084	CC(CCOC(=O)N(C)C)N(C)C
9.60000038146973	QSARToolbox	1	0	COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17907	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
10.5100002288818	QSARToolbox	1	0	C=CC12CC[NH+](CC1)CC2	C=CC12CCN(CC1)CC2	mol24518	C=CC12CCN(CC1)CC2
8.89999961853027	QSARToolbox	1	0	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CC(C)(C)NC(=O)CCNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CC(C)(C)NC(=[OH+])CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])c1cccc(CNCCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol38085	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
9.30000019073486	QSARToolbox	1	0	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol38087	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
3.0	QSARToolbox	2	1	C(C[NH2+]CCNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1n[nH+][nH+][nH]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1nn[nH+][nH]1,C(C[NH2+]CCNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH]n[nH+][nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1nn[nH+][nH]1,C(C[NH2+]CCNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CC[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH][nH+]n[nH+]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1nn[nH+][nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1n[nH+]n[nH]1	C(CNCCc1nnn[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1nn[nH+][nH]1	mol38088	C(CNCCc1nnn[nH]1)NCCNCCc1nnn[nH]1
7.01000022888184	QSARToolbox	1	0	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([NH3+])nc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH+]c(N)nc([O-])c21	C[n+]1cn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c2nc(N)nc(O)c21,[CH2-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([NH-])nc(O)c21	mol38089	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
6.19999980926514	QSARToolbox	1	0	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH+]cnc([O-])c21	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c2ncnc(O)c21,[CH2-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c21	mol38090	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc([O-])c21
6.53999996185303	QSARToolbox	1	0	Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	mol14381	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
7.21999979019165	QSARToolbox	1	0	Cn1c[n+](C)c2c([O-])nc(N)[nH+]c21,Cn1c[n+](C)c2c(O)nc(N)nc21,Cn1c[n+](C)c2c([O-])nc([NH3+])nc21	Cn1c[n+](C)c2c([O-])nc(N)nc21,[CH2-][n+]1cn(C)c2nc(N)nc(O)c21,Cn1c[n+](C)c2c(O)nc([NH-])nc21	mol38091	Cn1c[n+](C)c2c([O-])nc(N)nc21
6.46000003814697	QSARToolbox	1	0	Cn1c[n+](C)c2c([O-])nc[nH+]c21,Cn1c[n+](C)c2c(O)ncnc21	[CH2-][n+]1cn(C)c2ncnc(O)c21,Cn1c[n+](C)c2c([O-])ncnc21	mol38092	Cn1c[n+](C)c2c([O-])ncnc21
7.67000007629395	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
7.65000009536743	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
7.80000019073486	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
8.32999992370606	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
8.86999988555908	QSARToolbox	2	1	CCCC[NH2+]Cc1ccc([N+](C)(C)C)cc1	CCCCNCc1ccc([N+](C)(C)C)cc1	mol38093	CCCCNCc1ccc([N+](C)(C)C)cc1
11.0200004577637	QSARToolbox	0	-1	OCCN1CCNCCN(CCO)CC1	[O-]CCN1CCNCCN(CCO)CC1	mol38094	OCCN1CCNCCN(CCO)CC1
8.94999980926514	QSARToolbox	1	0	CC(=O)N(c1cccc[nH+]1)[C@H](C)CN1CCCCC1,CC(=O)N(c1ccccn1)[C@H](C)C[NH+]1CCCCC1,CC(=[OH+])N(c1ccccn1)[C@H](C)CN1CCCCC1	CC(=O)N(c1ccccn1)[C@H](C)CN1CCCCC1	mol38095	CC(=O)N(c1ccccn1)[C@H](C)CN1CCCCC1
2.63000011444092	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
3.36999988555908	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
2.65000009536743	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
7.0	QSARToolbox	1	0	CC[NH+](CC)CCBr	CCN(CC)CCBr	mol12480	CCN(CC)CCBr
9.0600004196167	QSARToolbox	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
8.89000034332275	QSARToolbox	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
7.46000003814697	QSARToolbox	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H]([OH2+])[C@H](O)[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H]([OH2+])[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[OH2+])O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	mol38098	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
7.19999980926514	QSARToolbox	1	0	Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(CCc3ccccc3)nc2c1	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	mol14851	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
7.5	QSARToolbox	1	0	O=C(CCCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCCN1CCOCC1)c1ccccc1	mol14948	O=C(CCCCN1CCOCC1)c1ccccc1
7.26000022888184	QSARToolbox	1	0	O=C(CCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCN1CCOCC1)c1ccccc1	mol15193	O=C(CCCN1CCOCC1)c1ccccc1
8.96000003814697	QSARToolbox	1	0	O=C(CCN1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=[OH+],O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCCC1,O=C(CC[NH+]1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	O=C(CCN1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	mol38099	O=C(CCN1CCCC1)CN1C(=O)C2CC=CCC2C1=O
8.55000019073486	QSARToolbox	1	0	O=C1c2ccccc2C(=O)N1CC(=[OH+])CCN1CCCC1,O=C(CC[NH+]1CCCC1)CN1C(=O)c2ccccc2C1=O,O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=[OH+]	O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=O	mol38100	O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=O
8.85999965667725	QSARToolbox	1	0	O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCCCC1,O=C(CC[NH+]1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O,O=C(CCN1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=[OH+]	O=C(CCN1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	mol38101	O=C(CCN1CCCCC1)CN1C(=O)C2CC=CCC2C1=O
6.11999988555908	QSARToolbox	1	0	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCOCC1,O=C(CCN1CCOCC1)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=[OH+],O=C(CC[NH+]1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	O=C(CCN1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38102	O=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O
6.5	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1	O=C(CCN1CCOCC1)c1cccc([N+](=O)[O-])c1	mol15460	O=C(CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
7.19999980926514	QSARToolbox	1	0	O=C(NCc1ccccc1)[C@@H]1CCC(=[OH+])N1CN1CCCCC1,O=C1CC[C@@H](C(=[OH+])NCc2ccccc2)N1CN1CCCCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1C[NH+]1CCCCC1	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCCCC1	mol38103	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCCCC1
5.09999990463257	QSARToolbox	1	0	O=C1CC[C@@H](C(=[OH+])NCc2ccccc2)N1CN1CCOCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=[OH+])N1CN1CCOCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1C[NH+]1CCOCC1	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1	mol38104	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1
6.30000019073486	QSARToolbox	1	0	O=C1C2=C(CCCC2)C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1C2=C(CCCC2)C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1C2=C(CCCC2)C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1	O=C1C2=C(CCCC2)C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38105	O=C1C2=C(CCCC2)C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
2.99000000953674	QSARToolbox	0	-1	O=C(O)CCP(CCC(=O)O)CCC(=O)O	O=C([O-])CCP(CCC(=O)O)CCC(=O)O	mol11097	O=C(O)CCP(CCC(=O)O)CCC(=O)O
12.8999996185303	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol38106	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
3.16000008583069	QSARToolbox	1	0	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1cccc[nH+]1,[OH2+]C(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1	mol38107	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1
3.36999988555908	QSARToolbox	1	0	OC(CSc1ccccc1)(CSc1ccccc1)c1cccc[nH+]1,[OH2+]C(CSc1ccccc1)(CSc1ccccc1)c1ccccn1	OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1	mol38108	OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1
7.30000019073486	QSARToolbox	3	2	OC1CN2CCNCCNCC[NH2+]CC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CC[NH2+]CCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCC[NH2+]CCNCCN(CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CC[NH2+]CC2)C1,[OH2+]C1C[NH+]2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CC[NH2+]CCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCCNCC2)C1	OC1CN2CCNCCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCCNCC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CCNCC[NH2+]CCNCC2)C1	mol38109	OC1CN2CCNCCNCCNCCN(CCNCCNCCNCC2)C1
6.80000019073486	QSARToolbox	1	0	O=C(OCC(=O)N1CCN(CC[OH2+])CC1)c1ccccc1,O=C(OCC(=O)N1CC[NH+](CCO)CC1)c1ccccc1,O=C(OCC(=[OH+])N1CCN(CCO)CC1)c1ccccc1,O=C(COC(=[OH+])c1ccccc1)N1CCN(CCO)CC1	O=C(OCC(=O)N1CCN(CCO)CC1)c1ccccc1	mol38110	O=C(OCC(=O)N1CCN(CCO)CC1)c1ccccc1
2.11999988555908	QSARToolbox	2	1	OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
8.63000011444092	QSARToolbox	-1	-2	O=[P@](O)(CNCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CNCCNC[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CNCC[NH2+]C[P@@](=O)([O-])c1ccccc1)c1ccccc1	O=[P@]([O-])(CNCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CNCCN[CH-][P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CNCCNC[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]NCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1	mol38111	O=P(O)(CNCCNCP(=O)(O)c1ccccc1)c1ccccc1
4.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O[P@](=O)(O)OCCNCC(F)(F)F)c(Cl)c1,O=[N+]([O-])c1ccc(O[P@](=O)([O-])OCC[NH2+]CC(F)(F)F)c(Cl)c1	O=[N+]([O-])c1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)c(Cl)c1	mol38112	O=[N+]([O-])c1ccc(OP(=O)(O)OCCNCC(F)(F)F)c(Cl)c1
9.35000038146973	QSARToolbox	-2	-3	O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2[nH+]1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2[nH+]1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1	O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1	mol38113	O=P(O)(Cc1ccc2cccc(O)c2n1)OCc1ccc2cccc(O)c2n1
7.8600001335144	QSARToolbox	1	0	SCC[NH2+]Cc1ccccc1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	mol14203	SCCNCc1ccccc1
9.72000026702881	QSARToolbox	2	1	C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol38114	C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
8.14999961853027	QSARToolbox	2	1	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C,C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C	mol38115	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
8.77999973297119	QSARToolbox	2	1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	mol38116	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
6.05000019073486	QSARToolbox	1	0	O=C1[C@H]2CC=CC[C@H]2C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38117	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
6.07000017166138	QSARToolbox	1	0	O=C1[C@H]2CCCC[C@H]2C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CCCC[C@H]2C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38118	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
7.32000017166138	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	mol38119	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O
7.05000019073486	QSARToolbox	1	0	CC(=O)C(CN(C)C)=[NH+]O,CC(=O)C(C[NH+](C)C)=NO	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	mol9812	CC(=O)C(CN(C)C)=NO
10.4499998092651	QSARToolbox	0	-1	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	CC(=O)C(CN(C)C)=N[O-]	mol9812	CC(=O)C(CN(C)C)=NO
9.14000034332275	QSARToolbox	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
9.5	QSARToolbox	1	0	[OH2+][C@H](CNCCCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNCCCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@H](C[NH2+]CCCc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNCCCc1ccccc1)CON=C(C1CC1)C1CC1	mol38125	OC(CNCCCc1ccccc1)CON=C(C1CC1)C1CC1
9.5	QSARToolbox	1	0	[OH2+][C@H](CNCCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNCCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@H](C[NH2+]CCc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNCCc1ccccc1)CON=C(C1CC1)C1CC1	mol38126	OC(CNCCc1ccccc1)CON=C(C1CC1)C1CC1
9.30000019073486	QSARToolbox	1	0	[OH2+][C@@H](CNCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@@H](CNCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@@H](C[NH2+]Cc1ccccc1)CON=C(C1CC1)C1CC1	O[C@@H](CNCc1ccccc1)CON=C(C1CC1)C1CC1	mol38127	OC(CNCc1ccccc1)CON=C(C1CC1)C1CC1
9.47999954223633	QSARToolbox	1	0	C#CC12CC[NH+](CC1)CC2	C#CC12CCN(CC1)CC2	mol24516	C#CC12CCN(CC1)CC2
9.47000026702881	QSARToolbox	1	0	CC(=O)NC12CC[NH+](CC1)CC2	CC(=O)NC12CCN(CC1)CC2	mol24577	CC(=O)NC12CCN(CC1)CC2
9.42000007629395	QSARToolbox	1	0	CCOC(=O)C12CC[NH+](CC1)CC2	CCOC(=O)C12CCN(CC1)CC2	mol24597	CCOC(=O)C12CCN(CC1)CC2
10.0699996948242	QSARToolbox	1	0	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	CN(C)C12CCN(CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
9.35999965667725	QSARToolbox	1	0	C/C(CC(C)(C)NCCN(C)C)=[NH+]\O,C/C(CC(C)(C)NCC[NH+](C)C)=N\O,C/C(CC(C)(C)[NH2+]CC[NH+](C)C)=N\[O-],C/C(CC(C)(C)[NH2+]CCN(C)C)=N\O	C/C(CC(C)(C)[NH2+]CCN(C)C)=N\[O-],C/C(CC(C)(C)NCCN(C)C)=N\O,C/C(CC(C)(C)NCC[NH+](C)C)=N\[O-]	mol38128	C/C(CC(C)(C)NCCN(C)C)=N\O
9.26000022888184	QSARToolbox	1	0	COC12CC[NH+](CC1)CC2	COC12CCN(CC1)CC2	mol24521	COC12CCN(CC1)CC2
10.4399995803833	QSARToolbox	1	0	COCC12CC[NH+](CC1)CC2	COCC12CCN(CC1)CC2	mol24550	COCC12CCN(CC1)CC2
9.46000003814697	QSARToolbox	1	0	CSC12CC[NH+](CC1)CC2	CSC12CCN(CC1)CC2	mol24561	CSC12CCN(CC1)CC2
6.61999988555908	QSARToolbox	2	1	C[S+](C)C12CC[NH+](CC1)CC2	C[S+](C)C12CCN(CC1)CC2	mol38129	C[S+](C)C12CCN(CC1)CC2
9.84000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1	mol24681	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
8.60999965667725	QSARToolbox	1	0	ClC12CC[NH+](CC1)CC2	ClC12CCN(CC1)CC2	mol24534	ClC12CCN(CC1)CC2
10.1000003814697	QSARToolbox	1	0	ClCC12CC[NH+](CC1)CC2	ClCC12CCN(CC1)CC2	mol24564	ClCC12CCN(CC1)CC2
10.0699996948242	QSARToolbox	1	0	ICC12CC[NH+](CC1)CC2	ICC12CCN(CC1)CC2	mol24663	ICC12CCN(CC1)CC2
9.30000019073486	QSARToolbox	1	0	NC(=O)C12CC[NH+](CC1)CC2	NC(=O)C12CCN(CC1)CC2	mol24546	NC(=O)C12CCN(CC1)CC2
8.69999980926514	QSARToolbox	1	0	NCC[NH2+]Cc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCCC(N)=O)n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=[OH+])n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)[nH+]1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=[OH+])NCCC(N)=O)n1,NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,NCCNCc1cccc(C(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1	NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1	mol38131	NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1
7.59999990463257	QSARToolbox	1	0	O=[N+]([O-])C12CC[NH+](CC1)CC2	O=[N+]([O-])C12CCN(CC1)CC2	mol24560	O=[N+]([O-])C12CCN(CC1)CC2
2.60999989509583	QSARToolbox	1	0	O=C([O-])CC[NH+]1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1,O=C(O)CCN1CCOCCOCCN(CCC(O)=[OH+])CCOCCOCC1,O=C(O)CCN1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1	O=C([O-])CCN1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1,O=C(O)CCN1CCOCCOCCN(CCC(=O)O)CCOCCOCC1,O=C([O-])CC[NH+]1CCOCCOCCN(CCC(=O)O)CCOCCOCC1,O=C([O-])CC[NH+]1CCOCCOCC[NH+](CCC(=O)[O-])CCOCCOCC1	mol38132	O=C(O)CCN1CCOCCOCCN(CCC(=O)O)CCOCCOCC1
10.5100002288818	QSARToolbox	0	-1	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	O=C([O-])C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
8.72000026702881	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
8.47999954223633	QSARToolbox	1	0	COc1cc2c3c(c1OC)C1(C=CC(=[OH+])C=C1)C[C@H]3NCC2,COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[NH2+]CC2	COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3NCC2	mol38133	COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2
3.5	QSARToolbox	2	1	C[n+]1cc(N[NH3+])cc2ccccc21,C[n+]1cc([NH2+]N)cc2ccccc21	C[n+]1cc(NN)cc2ccccc21	mol38134	C[n+]1cc(NN)cc2ccccc21
4.25	QSARToolbox	2	1	C[n+]1cccc2c(N[NH3+])cccc21,C[n+]1cccc2c([NH2+]N)cccc21	C[n+]1cccc2c(NN)cccc21	mol38135	C[n+]1cccc2c(NN)cccc21
4.11999988555908	QSARToolbox	2	1	C[n+]1cccc2cc([NH2+]N)ccc21,C[n+]1cccc2cc(N[NH3+])ccc21	C[n+]1cccc2cc(NN)ccc21	mol38136	C[n+]1cccc2cc(NN)ccc21
10.5500001907349	QSARToolbox	1	0	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c([NH-])n1,Cc1ncc(C(C)(C)[n+]2csc(CC[O-])c2C)c(N)n1	mol38137	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c(N)n1
7.5	QSARToolbox	1	0	c1ccc(CO[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	c1ccc(CONC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	mol38138	c1ccc(CONC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
9.89999961853027	QSARToolbox	2	1	c1c(C2=NCCCN2)cc(C2=[NH+]CCCN2)cc1C1=[NH+]CCCN1	c1c(C2=NCCCN2)cc(C2=[NH+]CCCN2)cc1C1=NCCCN1	mol38139	c1c(C2=NCCCN2)cc(C2=NCCCN2)cc1C1=NCCCN1
10.2200002670288	QSARToolbox	2	1	C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
9.80000019073486	QSARToolbox	4	3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
8.39999961853027	QSARToolbox	6	5	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
7.6100001335144	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.94999980926514	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.01000022888184	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
4.80000019073486	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.05000019073486	QSARToolbox	1	0	C(=C/c1c2ccccc2[nH+]c2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1,C(=C/c1c2ccccc2nc2ccccc12)\c1ccc([NH+]2CCOCCOCCOCCOCCOCC2)cc1	C(=C/c1c2ccccc2nc2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1	mol38142	C(=C/c1c2ccccc2nc2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
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[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=[OH+])C[C@H]2NC(=O)[C@@H](O)CC[NH3+])O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1[OH2+]	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](NC(C)=[OH+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1[OH2+],CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=[OH+])C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)[C@@H]1[OH2+],CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H]([OH2+])CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](C[OH2+])[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CC[NH3+])O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=[OH+])[C@@H](O)CCN)O[C@H](CO)[C@H]1O	mol38152	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O
2.90000009536743	QSARToolbox	1	0	CC(C)(C)N(C(=[OH+])c1cccnc1)C1CCCCC1,CC(C)(C)N(C(=O)c1ccc[nH+]c1)C1CCCCC1	CC(C)(C)N(C(=O)c1cccnc1)C1CCCCC1	mol38153	CC(C)(C)N(C(=O)c1cccnc1)C1CCCCC1
9.92000007629395	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
9.26000022888184	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
3.34999990463257	QSARToolbox	1	0	CC(C)(O[NH3+])C(=O)O,CC(C)(ON)C(O)=[OH+]	CC(C)(ON)C(=O)O,CC(C)(O[NH3+])C(=O)[O-]	mol38154	CC(C)(ON)C(=O)O
10.1999998092651	QSARToolbox	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
3.20000004768372	QSARToolbox	2	1	CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
9.53999996185303	QSARToolbox	1	0	CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C	CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	mol103	CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
9.56999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
9.52000045776367	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol99	CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
9.53999996185303	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.59000015258789	QSARToolbox	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.56999969482422	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
9.53999996185303	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol575	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
7.1399998664856	QSARToolbox	1	0	C[C@@]12CN3C[C@@](C)(C1)C(=[OH+])[C@](C)(C3)C2,C[C@@]12C[NH+]3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2	C[C@@]12CN3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2	mol38155	CC12CN3CC(C)(C1)C(=O)C(C)(C3)C2
4.5	QSARToolbox	1	0	C[C@]12CN3C[C@](C)(C1)C(=[OH+])[C@@](C)(C3)C2=O,C[C@]12C[NH+]3C[C@](C)(C1)C(=O)[C@@](C)(C3)C2=O	C[C@]12CN3C[C@](C)(C1)C(=O)[C@@](C)(C3)C2=O	mol38156	CC12CN3CC(C)(C1)C(=O)C(C)(C3)C2=O
6.5	QSARToolbox	1	0	C[C@]12CN3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=[OH+],C[C@]12C[NH+]3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=O	C[C@]12CN3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=O	mol38157	CC12CN3CC(C)(C1)C(O)(O)C(C)(C3)C2=O
10.6999998092651	QSARToolbox	1	0	C[C@]12C[NH+]3C[C@](C)(C1)C[C@@](C)(C3)C2	C[C@]12CN3C[C@](C)(C1)C[C@@](C)(C3)C2	mol13973	CC12CN3CC(C)(C1)CC(C)(C3)C2
2.0699999332428	QSARToolbox	1	0	C[C@H]1[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O,C[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=[OH+]	C[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O	mol38159	CC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
3.32999992370605	QSARToolbox	1	0	CC[C@@H](O[NH3+])C(=O)O	CC[C@@H](ON)C(=O)O,CC[C@@H](O[NH3+])C(=O)[O-]	mol8494	CCC(ON)C(=O)O
9.52000045776367	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.19999980926514	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
7.19999980926514	QSARToolbox	1	0	CCCCCCn1cc[nH+]c1	CCCCCCn1ccnc1	mol14147	CCCCCCn1ccnc1
7.11999988555908	QSARToolbox	1	0	CCCCCn1cc[nH+]c1	CCCCCn1ccnc1	mol12964	CCCCCn1ccnc1
8.03999996185303	QSARToolbox	1	0	CCCC[NH+](CCCC)Cc1ccccc1	CCCCN(CCCC)Cc1ccccc1	mol24323	CCCCN(CCCC)Cc1ccccc1
8.19999980926514	QSARToolbox	1	0	CCCn1cc[nH+]c1C	CCCn1ccnc1C	mol13595	CCCn1ccnc1C
5.15000009536743	QSARToolbox	1	0	CCCn1cc[nH+]c1C=O	CCCn1ccnc1C=O	mol12998	CCCn1ccnc1C=O
7.03999996185303	QSARToolbox	1	0	CCCn1cc[nH+]c1CO	CCCn1ccnc1CO	mol12999	CCCn1ccnc1CO
11.4499998092651	QSARToolbox	0	-1	CC[NH+](CC)CC(=N[O-])C(C)=O,CCN(CC)CC(=NO)C(C)=O	CCN(CC)CC(=N[O-])C(C)=O	mol10712	CCN(CC)CC(=NO)C(C)=O
10.1999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1OC	CCN(CC)Cc1ccccc1OC	mol13285	CCN(CC)Cc1ccccc1OC
2.58999991416931	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3[nH+]c2cc1Cl,CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(Cl)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3nc2cc1Cl	mol38161	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(Cl)c3nc2cc1Cl
2.48000001907349	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(OC)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3nc2cc1Cl	mol38162	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(OC)c3nc2cc1Cl
2.85999989509583	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3ccccc3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3ccccc3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3ccccc3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3ccccc3nc2cc1Cl	mol38163	CCN(CC)S(=O)(=O)c1cc2c(S)c3ccccc3nc2cc1Cl
5.80000019073486	QSARToolbox	1	0	CC[NH+](CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2,CCN(CC)c1ccc2c(c1)Oc1cc([NH3+])c3ccccc3c1N2,CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1[NH2+]2	CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2	mol38164	CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2
5.80000019073486	QSARToolbox	1	0	CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2,CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1[NH2+]2,CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=[OH+])c1N2	CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c([O-])cc(C(N)=O)c1[NH2+]2,CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1N2,CCN(CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2,CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1N2	mol38165	CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2
3.1800000667572	QSARToolbox	1	0	CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21,CCN1C(=[OH+])CN=C(c2ccccc2)c2cc(Cl)ccc21	CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol38166	CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
4.07000017166138	QSARToolbox	1	0	CCN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,CCN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21,CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21	CCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38167	CCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
3.22000002861023	QSARToolbox	1	0	CC[NH2+][C@H](CBr)C(F)(F)F	CCN[C@H](CBr)C(F)(F)F	mol38168	CCNC(CBr)C(F)(F)F
1.19000005722046	QSARToolbox	1	0	CCNC(N)=[OH+]	CCNC(N)=O	mol15874	CCNC(N)=O
8.10999965667725	QSARToolbox	1	0	CC[NH2+]C[C@H](Br)C(F)(F)F	CCNC[C@H](Br)C(F)(F)F	mol38169	CCNCC(Br)C(F)(F)F
9.18000030517578	QSARToolbox	0	-1	CCOC(=[OH+])[C@H](N)C[S-],CCOC(=O)[C@H]([NH3+])C[S-],CCOC(=O)[C@H](N)CS	CCOC(=O)[C@H](N)C[S-]	mol38170	CCOC(=O)C(N)CS
6.71000003814697	QSARToolbox	1	0	CCOC(=O)[C@H]([NH3+])CS,CCOC(=[OH+])[C@H](N)CS,CCOC(=[OH+])[C@H]([NH3+])C[S-]	CCOC(=[OH+])[C@H](N)C[S-],CCOC(=O)[C@H]([NH3+])C[S-],CCOC(=O)[C@H](N)CS	mol38170	CCOC(=O)C(N)CS
10.5600004196167	QSARToolbox	1	0	CCOC(=O)c1ccc(C(N)=[NH2+])cc1,CCOC(=[OH+])c1ccc(C(=N)N)cc1	CCOC(=O)c1ccc(C(=N)N)cc1	mol38171	CCOC(=O)c1ccc(C(=N)N)cc1
3.1800000667572	QSARToolbox	2	1	CCO[NH+]1CC[NH2+]CC1	CCON1CC[NH2+]CC1,CCO[NH+]1CCNCC1	mol38172	CCON1CCNCC1
8.09000015258789	QSARToolbox	1	0	CCn1cc[nH+]c1C	CCn1ccnc1C	mol12374	CCn1ccnc1C
7.51999998092651	QSARToolbox	1	0	Cc1[nH+]n(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F,Cc1nn(C)c(N(C)C(=O)C[NH3+])c1C(=O)c1ccccc1F	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F	mol15080	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F
1.33000004291534	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol38173	CN(C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
1.04999995231628	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	mol38174	CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
1.19000005722046	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)C(F)(F)F)cc1	mol38175	CN(C)c1ccc(C(F)(F)C(F)(F)F)cc1
3.90000009536743	QSARToolbox	1	0	CN(C)c1ccc(/N=[NH+]\c2ccccc2)cc1,C[NH+](C)c1ccc(/N=N\c2ccccc2)cc1	CN(C)c1ccc(/N=N\c2ccccc2)cc1	mol38176	CN(C)c1ccc(/N=N\c2ccccc2)cc1
1.78999996185303	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol38177	CN(C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
1.76999998092651	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol38178	CN(C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
1.89999997615814	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)C(F)(F)F)c1	mol38179	CN(C)c1cccc(C(F)(F)C(F)(F)F)c1
5.69999980926514	QSARToolbox	1	0	C[NH+](Cc1ccccc1)Cc1ccccc1B(O)O	C[NH+](Cc1ccccc1)Cc1ccccc1B([O-])O,CN(Cc1ccccc1)Cc1ccccc1B(O)O	mol38180	CN(Cc1ccccc1)Cc1ccccc1B(O)O
0.800000011920929	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21	mol38181	CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21
2.98000001907349	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21,CN1C(=O)C[NH+]=C(c2ccc(Cl)cc2)c2cc(F)ccc21	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21	mol38182	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21
3.17000007629395	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
4.23999977111816	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21,CN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38183	CN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
2.63000011444092	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	mol38184	CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
2.9300000667572	QSARToolbox	1	0	Cc1ccccc1C1=NCC(=[OH+])N(C)c2ccc(Cl)cc21,Cc1ccccc1C1=[NH+]CC(=O)N(C)c2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)N(C)c2ccc(Cl)cc21	mol38185	Cc1ccccc1C1=NCC(=O)N(C)c2ccc(Cl)cc21
3.69000005722046	QSARToolbox	1	0	Cc1nn(C)c2c1C(c1ccccc1F)=[NH+]CC(=O)N2C,Cc1[nH+]n(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	mol15427	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
2.45000004768372	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(I)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(I)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(I)ccc21	mol38186	CN1C(=O)CN=C(c2ccccc2F)c2cc(I)ccc21
3.54999995231628	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(N)ccc21,CN1C(=O)CN=C(c2ccccc2F)c2cc([NH3+])ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(N)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	mol38187	CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21
1.87000000476837	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	mol29837	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
4.63000011444092	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
4.09999990463257	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
9.8100004196167	QSARToolbox	1	0	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC1	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
8.67000007629395	QSARToolbox	1	0	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC1	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
7.84000015258789	QSARToolbox	3	2	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
6.65000009536743	QSARToolbox	5	4	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
6.1100001335144	QSARToolbox	5	4	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
2.77999997138977	QSARToolbox	6	5	CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
0.740000009536743	QSARToolbox	1	0	CNC(=[OH+])NC	CNC(=O)NC	mol15873	CNC(=O)NC
3.21000003814697	QSARToolbox	1	0	C[NH2+][C@@H](CBr)C(F)(F)F	CN[C@@H](CBr)C(F)(F)F	mol38189	CNC(CBr)C(F)(F)F
0.800000011920929	QSARToolbox	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
5.26000022888184	QSARToolbox	1	0	C[NH2+]CC#N	CNCC#N	mol15913	CNCC#N
8.10000038146973	QSARToolbox	1	0	C[NH2+]C[C@H](Br)C(F)(F)F	CNC[C@H](Br)C(F)(F)F	mol38190	CNCC(Br)C(F)(F)F
8.42000007629395	QSARToolbox	1	0	COCCN1CCOCCOCC[NH+](CCOC)CCOCC1	COCCN1CCOCCOCCN(CCOC)CCOCC1	mol38191	COCCN1CCOCCOCCN(CCOC)CCOCC1
2.74000000953674	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21,COCN1C(=[OH+])CN=C(c2ccccc2)c2cc(Cl)ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol38192	COCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.80999994277954	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21,COCN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,COCN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38193	COCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
2.08999991416931	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	mol38194	COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
3.33999991416931	QSARToolbox	1	0	COCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(N)ccc21,COCN1C(=O)CN=C(c2ccccc2F)c2cc([NH3+])ccc21,COCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(N)ccc21	COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	mol38195	COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21
8.5	QSARToolbox	2	1	COc1c(C[NH3+])cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1C[NH3+]	mol13890	COc1c(CN)cc(C)cc1CN
5.90000009536743	QSARToolbox	2	1	COc1ccc(-c2c3[nH+]c(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol38196	COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
1.25	QSARToolbox	1	0	COc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1,COc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1	COc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38197	COc1ccc(-c2nnc(-c3ccccc3)o2)cc1
11.5900001525879	QSARToolbox	1	0	COc1ccc(C(N)=[NH2+])cc1	COc1ccc(C(=N)N)cc1	mol33205	COc1ccc(C(=N)N)cc1
4.0	QSARToolbox	1	0	COc1ccc(C2=NCC(=[OH+])N(C)c3ccc(Cl)cc32)cc1,COc1ccc(C2=[NH+]CC(=O)N(C)c3ccc(Cl)cc32)cc1	COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1	mol38198	COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1
5.11999988555908	QSARToolbox	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
2.20000004768372	QSARToolbox	1	0	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)[nH+]1,COc1cccc(C(=[OH+])N(C2CCCCC2)C(C)(C)C)n1	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)n1	mol38199	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)n1
7.96999979019165	QSARToolbox	1	0	COc1ccccc1OCNC[C@H]([OH2+])COc1cccc2[nH]c3ccccc3c12,COc1ccccc1OC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol38200	COc1ccccc1OCNCC(O)COc1cccc2[nH]c3ccccc3c12
3.70000004768372	QSARToolbox	1	0	COc1[nH]c2ccccc2[nH+]1	COc1nc2ccccc2[nH]1	mol14003	COc1nc2ccccc2[nH]1
3.70000004768372	QSARToolbox	1	0	CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2C,CSc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2C	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C	mol38202	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
7.0	QSARToolbox	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
6.30000019073486	QSARToolbox	2	1	Cc1cc([C@H](N)C[OH2+])c(O)c([C@H](N)C[OH2+])c1,Cc1cc([C@H](N)C[OH2+])c(O)c([C@H]([NH3+])CO)c1,Cc1cc([C@H](N)CO)c(O)c([C@H]([NH3+])C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@H]([NH3+])CO)c1	Cc1cc([C@H](N)CO)c(O)c([C@H](N)C[OH2+])c1,Cc1cc([C@H](N)CO)c(O)c([C@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@H]([NH3+])CO)c1	mol38203	Cc1cc([C@H](N)CO)c(O)c([C@H](N)CO)c1
0.200000002980232	QSARToolbox	1	0	Cc1cc2n[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C,Cc1cc2nnn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)c2cc1C,Cc1cc2[nH+]nn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C,Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)c2cc1C	Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C	mol38204	Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C
1.80999994277954	QSARToolbox	1	0	Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol14833	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
11.4799995422363	QSARToolbox	1	0	Cc1cccc(C(N)=[NH2+])c1	Cc1cccc(C(=N)N)c1	mol38205	Cc1cccc(C(=N)N)c1
2.05999994277954	QSARToolbox	1	0	Clc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Clc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38206	Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1
3.48000001907349	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1	mol38207	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
4.8600001335144	QSARToolbox	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
8.11999988555908	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCCCC1	FC(F)(F)[C@H](Br)CN1CCCCC1	mol38208	FC(F)(F)C(Br)CN1CCCCC1
6.09000015258789	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCOCC1	FC(F)(F)[C@H](Br)CN1CCOCC1	mol38209	FC(F)(F)C(Br)CN1CCOCC1
3.30999994277954	QSARToolbox	1	0	FC(F)(F)[C@@H](CBr)[NH2+]Cc1ccccc1	FC(F)(F)[C@@H](CBr)NCc1ccccc1	mol38210	FC(F)(F)C(CBr)NCc1ccccc1
4.98000001907349	QSARToolbox	1	0	FCCc1cccc[nH+]1	FCCc1ccccn1	mol38211	FCCc1ccccn1
5.44999980926514	QSARToolbox	1	0	FCCc1cc[nH+]cc1	FCCc1ccncc1	mol38212	FCCc1ccncc1
4.32999992370606	QSARToolbox	1	0	Fc1cc2[nH+]c[nH]c2cc1Cl	Fc1cc2nc[nH]c2cc1Cl	mol13997	Fc1cc2nc[nH]c2cc1Cl
1.9099999666214	QSARToolbox	1	0	Fc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Fc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Fc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38213	Fc1ccc(-c2nnc(-c3ccccc3)o2)cc1
4.92999982833862	QSARToolbox	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
2.65000009536743	QSARToolbox	1	0	N#Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,[NH+]#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1,N#Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	N#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38214	N#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
11.9300003051758	QSARToolbox	1	0	NC(=[NH2+])c1ccc(Br)cc1	N=C(N)c1ccc(Br)cc1	mol38215	N=C(N)c1ccc(Br)cc1
11.1599998474121	QSARToolbox	1	0	NC(=[NH2+])c1ccc(F)cc1	N=C(N)c1ccc(F)cc1	mol38216	N=C(N)c1ccc(F)cc1
12.289999961853	QSARToolbox	1	0	NC(=[NH2+])c1ccc(N)cc1,N=C(N)c1ccc([NH3+])cc1	N=C(N)c1ccc(N)cc1	mol19522	N=C(N)c1ccc(N)cc1
12.6899995803833	QSARToolbox	0	-1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	[N-]=C(N)c1ccc(O)cc1,N=C([NH-])c1ccc(O)cc1,N=C(N)c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
10.1400003433228	QSARToolbox	1	0	NC(=[NH2+])c1ccc([N+](=O)[O-])cc1	N=C(N)c1ccc([N+](=O)[O-])cc1	mol33206	N=C(N)c1ccc([N+](=O)[O-])cc1
3.79999995231628	QSARToolbox	1	0	NC(=O)[C@H](c1ccccc1)c1cccc[nH+]1	NC(=O)[C@H](c1ccccc1)c1ccccn1	mol14549	NC(=O)C(c1ccccc1)c1ccccn1
8.65999984741211	QSARToolbox	1	0	[NH3+][C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	N[C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	mol31903	NC12C3C4C5C3C1C5C42
7.01999998092651	QSARToolbox	1	0	[NH3+]C[C@H](Br)C(F)(F)F	NC[C@H](Br)C(F)(F)F	mol38217	NCC(Br)C(F)(F)F
9.89000034332275	QSARToolbox	1	0	[NH3+]CCCCl	NCCCCl	mol15919	NCCCCl
2.0	QSARToolbox	1	0	[NH3+]CCNC(=S)S	NCCNC(=S)S,[NH3+]CCNC(=S)[S-]	mol15957	NCCNC(=S)S
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O)[C@@H]1O	mol38218	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
3.63000011444092	QSARToolbox	0	-1	NOCC(=O)O,[NH3+]OCC(=O)[O-]	NOCC(=O)[O-]	mol8493	NOCC(=O)O
7.48000001907349	QSARToolbox	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol5536	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
2.69000005722046	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol24080	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
3.24000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol24068	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
3.10999989509583	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol24081	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
3.11999988555908	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol24182	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
3.17000007629395	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)F)c1	mol23911	Nc1cccc(C(F)(F)C(F)(F)F)c1
1.89999997615814	QSARToolbox	1	0	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1,Nc1cccc2c1nnn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,Nc1cccc2c1n[nH+]n2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1cccc2c1[nH+]nn2[C@H]1C[C@H](O)[C@@H](CO)O1,[NH3+]c1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol38222	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1
2.40000009536743	QSARToolbox	1	0	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c12,Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc12,Nc1cccc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc12,Nc1cccc2[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,[NH3+]c1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	mol38223	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12
1.79999995231628	QSARToolbox	1	0	Nc1cccc2n[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)c12,Nc1cccc2nnn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)c12,Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)c12,Nc1cccc2[nH+]nn([C@H]3C[C@H](O)[C@@H](CO)O3)c12,[NH3+]c1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	mol38224	Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12
1.94000005722046	QSARToolbox	1	0	[NH3+]c1ccccc1C(F)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F	mol24079	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
1.74000000953674	QSARToolbox	1	0	[NH3+]c1ccccc1C(F)(F)F	Nc1ccccc1C(F)(F)F	mol23763	Nc1ccccc1C(F)(F)F
3.1800000667572	QSARToolbox	1	0	[NH3+]c1ccccc1C(O)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F	mol24069	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
0.0500000007450581	QSARToolbox	2	1	[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1ncn2CCOCP(=O)(O)O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
5.61999988555908	QSARToolbox	0	-1	Nc1ncnc2c1ccn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ccn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ccn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ccn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ccn2CCOCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ccn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ccn2CCOCP(=O)([O-])[O-]	Nc1ncnc2c1ccn2CCO[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ccn2CCOCP(=O)(O)O,Nc1ncnc2c1ccn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ccn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ccn2CCOCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ccn2CCOCP(=O)([O-])[O-]	mol38225	Nc1ncnc2c1ccn2CCOCP(=O)(O)O
3.09999990463257	QSARToolbox	1	0	Nc1ncnc2[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c12,Nc1ncnc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc12,[NH3+]c1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1nc[nH+]c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1[nH+]cnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc12	Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	mol38226	Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12
9.22999954223633	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)c1ccccc1	O=C(CCN1CCCCC1)c1ccccc1	mol14575	O=C(CCN1CCCCC1)c1ccccc1
6.5	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)c1ccccc1	O=C(CCN1CCOCC1)c1ccccc1	mol14572	O=C(CCN1CCOCC1)c1ccccc1
5.96999979019165	QSARToolbox	1	0	O=C(C[NH+]1CCOCC1)c1ccccc1	O=C(CN1CCOCC1)c1ccccc1	mol15756	O=C(CN1CCOCC1)c1ccccc1
4.17000007629395	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccccc2)c2ccccc2N1	O=C1CN=C(c2ccccc2)c2ccccc2N1	mol38227	O=C1CN=C(c2ccccc2)c2ccccc2N1
3.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1	mol38228	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1
4.55000019073486	QSARToolbox	1	0	O=C(O)CCC(=[OH+])NCc1nc2ccccc2[nH]1,O=C(O)CCC(=O)NCc1[nH]c2ccccc2[nH+]1,O=C(CCC(O)=[OH+])NCc1nc2ccccc2[nH]1	O=C([O-])CCC(=O)NCc1[nH]c2ccccc2[nH+]1,O=C(O)CCC(=O)NCc1nc2ccccc2[nH]1	mol38229	O=C(O)CCC(=O)NCc1nc2ccccc2[nH]1
2.20000004768372	QSARToolbox	1	0	O=C(O)/C=C\C(=[OH+])NCc1nc2ccccc2[nH]1,O=C(/C=C\C(O)=[OH+])NCc1nc2ccccc2[nH]1,O=C(O)/C=C\C(=O)NCc1[nH]c2ccccc2[nH+]1	O=C(O)/C=C\C(=O)NCc1nc2ccccc2[nH]1,O=C([O-])/C=C\C(=O)NCc1[nH]c2ccccc2[nH+]1	mol38230	O=C(O)/C=C\C(=O)NCc1nc2ccccc2[nH]1
2.25999999046326	QSARToolbox	1	0	OC[C@@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)C[OH2+],O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H]([OH2+])CO,O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO	mol38231	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(O)CO
2.30999994277954	QSARToolbox	1	0	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H]([OH2+])CO,O=C1C[NH+]=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO,O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)C[OH2+],OC[C@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(I)ccc21	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO	mol38232	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1CC(O)CO
11.5	QSARToolbox	0	-1	OCCN1CCN(CCO)CCN(CCO)CC1	[O-]CCN1CCN(CCO)CCN(CCO)CC1	mol38233	OCCN1CCN(CCO)CCN(CCO)CC1
10.2399997711182	QSARToolbox	1	0	OCC[NH+]1CCNCCNCC1,[OH2+]CCN1CCNCCNCC1,OCCN1CCNCC[NH2+]CC1	OCCN1CCNCCNCC1	mol38234	OCCN1CCNCCNCC1
3.09999990463257	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2c[nH+]c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H]([OH2+])[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2cc(Cl)c(Cl)cc21	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	mol38235	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
6.0	QSARToolbox	1	0	O[NH2+]C1CCCCC1	ONC1CCCCC1	mol24714	ONC1CCCCC1
5.30000019073486	QSARToolbox	1	0	OB(O)c1ccccc1C[NH2+]Cc1ccccc1	OB(O)c1ccccc1CNCc1ccccc1,[O-]B(O)c1ccccc1C[NH2+]Cc1ccccc1	mol38236	OB(O)c1ccccc1CNCc1ccccc1
1.32000005245209	QSARToolbox	1	0	Oc1ccc2c(ccc[n+]2O)c1	[O-][n+]1cccc2cc(O)ccc21,[O-]c1ccc2c(ccc[n+]2O)c1	mol38237	[O-][n+]1cccc2cc(O)ccc21
11.1499996185303	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c([NH+]=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])c(N=Nc3ccccc3)c12,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=[NH+]c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c([O-])ccc2c1	mol38238	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1
10.2700004577637	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc(Br)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Br)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc(Br)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc(Br)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Br)c3)c([O-])ccc2c1	mol38239	O=S(=O)(O)c1ccc2c(N=Nc3cccc(Br)c3)c(O)ccc2c1
10.3000001907349	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc(Cl)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc(Cl)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc(Cl)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Cl)c3)c([O-])ccc2c1	mol38240	O=S(=O)(O)c1ccc2c(N=Nc3cccc(Cl)c3)c(O)ccc2c1
10.5100002288818	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3)c([O-])ccc2c1	mol38241	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1
9.38000011444092	QSARToolbox	0	-1	Oc1ccc2cccc(-c3ccccc3)c2c1	[O-]c1ccc2cccc(-c3ccccc3)c2c1	mol15274	Oc1ccc2cccc(-c3ccccc3)c2c1
8.9399995803833	QSARToolbox	0	-1	Oc1ccc2cccc(Br)c2c1	[O-]c1ccc2cccc(Br)c2c1	mol12739	Oc1ccc2cccc(Br)c2c1
8.6899995803833	QSARToolbox	0	-1	Oc1ccc2cccc(Cl)c2c1	[O-]c1ccc2cccc(Cl)c2c1	mol12734	Oc1ccc2cccc(Cl)c2c1
8.97999954223633	QSARToolbox	0	-1	Oc1ccc2cccc(I)c2c1	[O-]c1ccc2cccc(I)c2c1	mol12737	Oc1ccc2cccc(I)c2c1
3.30999994277954	QSARToolbox	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
9.44999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1c([O-])ccc2c[nH+][nH]c12,O=S(=O)(O)c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[nH]c12,O=S(=O)(O)c1c([O-])ccc2cn[nH]c12	O=S(=O)(O)c1c([O-])ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c([O-])ccc2cn[nH]c12	mol10320	O=S(=O)(O)c1c(O)ccc2cn[nH]c12
3.94000005722046	QSARToolbox	1	0	[O-]c1ccc2c[nH+][nH+]cc2c1,Oc1ccc2c[nH+]ncc2c1,Oc1ccc2cn[nH+]cc2c1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	mol14002	Oc1ccc2cnncc2c1
5.90000009536743	QSARToolbox	0	-1	[O-]c1ccc2nc3ccc(Cl)cc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccc(Cl)cc3nc2c1,Oc1ccc2nc3ccc(Cl)cc3nc2c1	[O-]c1ccc2nc3ccc(Cl)cc3nc2c1	mol38242	Oc1ccc2nc3ccc(Cl)cc3nc2c1
1.39999997615814	QSARToolbox	1	0	[O-]c1ccc2[nH+]cc[nH+]c2c1,Oc1ccc2ncc[nH+]c2c1,Oc1ccc2[nH+]ccnc2c1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	mol2480	Oc1ccc2nccnc2c1
7.92000007629395	QSARToolbox	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
5.42999982833862	QSARToolbox	0	-1	O=Nc1c(O)ccc2ncsc12,O=Nc1c([O-])ccc2[nH+]csc12	O=Nc1c([O-])ccc2ncsc12	mol12782	O=Nc1c(O)ccc2ncsc12
3.65000009536743	QSARToolbox	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
8.60000038146973	QSARToolbox	-5	-6	O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-]	O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-]	mol38243	O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
8.26000022888184	QSARToolbox	0	-1	O=Cc1c(O)cccc1Cl	O=Cc1c([O-])cccc1Cl	mol10060	O=Cc1c(O)cccc1Cl
6.44999980926514	QSARToolbox	0	-1	N#CC(C#N)=[NH+]Nc1cccc([O-])c1,N#CC(C#N)=N[NH2+]c1cccc([O-])c1,N#CC(C#N)=NNc1cccc(O)c1	N#CC(C#N)=N[N-]c1cccc(O)c1,N#CC(C#N)=NNc1cccc([O-])c1	mol13224	N#CC(C#N)=NNc1cccc(O)c1
10.7600002288818	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc(O)c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc([NH2+]c3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21	mol38244	O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21
5.74700021743774	QSARToolbox	0	-1	[O-]c1cccc([NH2+]c2nnn[nH]2)c1,[O-]c1cccc(Nc2nn[nH+][nH]2)c1,[O-]c1cccc(Nc2[nH]nn[nH+]2)c1,[O-]c1cccc(Nc2n[nH+]n[nH]2)c1,Oc1cccc(Nc2nnn[nH]2)c1	[O-]c1cccc(Nc2nnn[nH]2)c1,Oc1cccc(Nc2nnn[n-]2)c1,Oc1cccc([N-]c2nnn[nH]2)c1	mol38245	Oc1cccc(Nc2nnn[nH]2)c1
8.07999992370606	QSARToolbox	0	-1	O=C(Oc1ccccc1)c1c(O)cccc1O	O=C(Oc1ccccc1)c1c([O-])cccc1O	mol38246	O=C(Oc1ccccc1)c1c(O)cccc1O
10.2600002288818	QSARToolbox	0	-1	Oc1cccc(-c2cccc(O)c2)c1	[O-]c1cccc(-c2cccc(O)c2)c1	mol38247	Oc1cccc(-c2cccc(O)c2)c1
5.19999980926514	QSARToolbox	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1,[O-]c1cccc([C@H]2[NH2+]CCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])/C=C/c1cccc(O)c1	O=[N+]([O-])/C=C/c1cccc([O-])c1	mol12698	O=[N+]([O-])/C=C/c1cccc(O)c1
11.4799995422363	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
8.35000038146973	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
10.8800001144409	QSARToolbox	0	-1	[O-]c1cccc2c1Nc1ccccc1[NH2+]2,[O-]c1cccc2c1[NH2+]c1ccccc1N2,Oc1cccc2c1Nc1ccccc1N2	[O-]c1cccc2c1Nc1ccccc1N2	mol15807	Oc1cccc2c1Nc1ccccc1N2
2.71000003814697	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
2.55999994277954	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
0.899999976158142	QSARToolbox	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
8.85000038146973	QSARToolbox	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
1.91999995708466	QSARToolbox	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
7.94000005722046	QSARToolbox	0	-1	Oc1ccccc1-c1cc2ccccc2cc1O	[O-]c1ccccc1-c1cc2ccccc2cc1O,[O-]c1cc2ccccc2cc1-c1ccccc1O	mol12059	Oc1ccccc1-c1cc2ccccc2cc1O
10.1000003814697	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2O)cc1	O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1	mol38248	O=S(=O)(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
10.1199998855591	QSARToolbox	-1	-2	[O-]c1ccccc1-c1nn(-c2ccccc2)c(-c2ccccc2[O-])[nH+]1,[O-]c1ccccc1-c1nc(-c2ccccc2O)nn1-c1ccccc1,[O-]c1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1,[O-]c1ccccc1-c1nc(-c2ccccc2[O-])n(-c2ccccc2)[nH+]1	[O-]c1ccccc1-c1nc(-c2ccccc2[O-])n(-c2ccccc2)n1	mol38249	Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
4.3600001335144	QSARToolbox	0	-1	[O-]c1ccccc1-c1[nH]nn[nH+]1,Oc1ccccc1-c1nnn[nH]1,[O-]c1ccccc1-c1nn[nH+][nH]1,[O-]c1ccccc1-c1n[nH+]n[nH]1	[O-]c1ccccc1-c1nnn[nH]1,Oc1ccccc1-c1nnn[n-]1	mol12768	Oc1ccccc1-c1nnn[nH]1
9.0	QSARToolbox	1	0	[NH2+]=C(c1ccccc1)c1ccccc1O	N=C(c1ccccc1)c1ccccc1O,[NH2+]=C(c1ccccc1)c1ccccc1[O-]	mol3466	N=C(c1ccccc1)c1ccccc1O
4.19999980926514	QSARToolbox	0	-1	O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O,O=S(=O)([O-])CC[NH+]=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)CC[NH+]=C(c1ccccc1)c1ccccc1[O-]	O=S(=O)([O-])CCN=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1[O-],O=S(=O)([O-])CC[NH+]=C(c1ccccc1)c1ccccc1[O-]	mol38250	O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O
3.5	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=S(=O)([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-]	O=S(=O)([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-],O=S(=O)([O-])c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1[O-]	mol38251	O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O
5.80000019073486	QSARToolbox	1	0	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=[OH+])c1ccccc1O)c1ccccc1O,O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O,O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1[O-]	mol38252	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O
6.63000011444092	QSARToolbox	-1	-2	O=C(Nc1nnn[nH]1)c1ccccc1[O-],O=C([N-]c1nnn[nH]1)c1ccccc1O,O=C(Nc1nnn[n-]1)c1ccccc1O	O=C(Nc1nnn[n-]1)c1ccccc1[O-],O=C([N-]c1nnn[n-]1)c1ccccc1O,O=C([N-]c1nnn[nH]1)c1ccccc1[O-]	mol38253	O=C(Nc1nnn[nH]1)c1ccccc1O
2.25	QSARToolbox	1	0	O=P(O)(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
2.40000009536743	QSARToolbox	1	0	O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
2.27999997138977	QSARToolbox	2	1	O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.34999990463257	QSARToolbox	2	1	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
2.27999997138977	QSARToolbox	2	1	O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
2.34999990463257	QSARToolbox	2	1	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
10.8400001525879	QSARToolbox	0	-1	[O-]c1ccccc1[C@@H]1CCNCCNCCC[NH2+]CCN1,[O-]c1ccccc1[C@@H]1CCNCC[NH2+]CCCNCCN1,[O-]c1ccccc1[C@@H]1CC[NH2+]CCNCCCNCCN1,[O-]c1ccccc1[C@@H]1CCNCCNCCCNCC[NH2+]1,Oc1ccccc1[C@@H]1CCNCCNCCCNCCN1	[O-]c1ccccc1[C@@H]1CCNCCNCCCNCCN1	mol15375	Oc1ccccc1C1CCNCCNCCCNCCN1
9.32999992370606	QSARToolbox	0	-1	O=C(CN=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2,O=C(C[NH+]=Cc1ccccc1[O-])c1ccc2c(c1)OCCOCCOCCOCCO2	O=C([CH-]N=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2,O=C(CN=Cc1ccccc1[O-])c1ccc2c(c1)OCCOCCOCCOCCO2	mol38254	O=C(CN=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2
1.38999998569489	QSARToolbox	1	0	O=C(NN=Cc1ccccc1O)c1cc[nH+]cc1,O=C(N[NH+]=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1cc[nH+]cc1,Oc1ccccc1C=NNC(=[OH+])c1ccncc1	O=C(NN=Cc1ccccc1[O-])c1cc[nH+]cc1,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1ccncc1	mol32574	O=C(NN=Cc1ccccc1O)c1ccncc1
10.5799999237061	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]c1ccc(Cl)cc1,Oc1ccccc1C=Nc1ccc(Cl)cc1	[O-]c1ccccc1C=Nc1ccc(Cl)cc1	mol38255	Oc1ccccc1C=Nc1ccc(Cl)cc1
10.3699998855591	QSARToolbox	0	-1	Oc1ccccc1C=Nc1cccc(Cl)c1,[O-]c1ccccc1C=[NH+]c1cccc(Cl)c1	[O-]c1ccccc1C=Nc1cccc(Cl)c1	mol38256	Oc1ccccc1C=Nc1cccc(Cl)c1
10.4499998092651	QSARToolbox	0	-1	Oc1ccccc1C=Nc1ccccc1,[O-]c1ccccc1C=[NH+]c1ccccc1	[O-]c1ccccc1C=Nc1ccccc1	mol38257	Oc1ccccc1C=Nc1ccccc1
10.3500003814697	QSARToolbox	0	-1	Oc1ccccc1C=Nc1ccccc1Cl,[O-]c1ccccc1C=[NH+]c1ccccc1Cl	[O-]c1ccccc1C=Nc1ccccc1Cl	mol38258	Oc1ccccc1C=Nc1ccccc1Cl
10.0500001907349	QSARToolbox	-1	-2	[O-]c1ccccc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1ccccc1O	[O-]c1ccccc1C=Nc1ccccc1[O-]	mol38259	Oc1ccccc1C=Nc1ccccc1O
9.98999977111816	QSARToolbox	-1	-2	[O-]c1ccccc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1ccccc1O	[O-]c1ccccc1C=Nc1ccccc1[O-]	mol38259	Oc1ccccc1C=Nc1ccccc1O
3.38000011444092	QSARToolbox	1	0	[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,Oc1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]c[nH+]c2c[nH+]1,Oc1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1[nH+]cc2nc[nH]c2[nH+]1	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1	mol32521	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1
3.83999991416931	QSARToolbox	1	0	Oc1ccccc1C=Nc1nccc[nH+]1,[O-]c1ccccc1C=[NH+]c1nccc[nH+]1,Oc1ccccc1C=[NH+]c1ncccn1,[O-]c1ccccc1C=Nc1[nH+]ccc[nH+]1	[O-]c1ccccc1C=[NH+]c1ncccn1,Oc1ccccc1C=Nc1ncccn1,[O-]c1ccccc1C=Nc1nccc[nH+]1	mol38260	Oc1ccccc1C=Nc1ncccn1
10.6000003814697	QSARToolbox	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
11.1000003814697	QSARToolbox	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
8.55000019073486	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCCC1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
6.6399998664856	QSARToolbox	3	2	Oc1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,Oc1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
11.4200000762939	QSARToolbox	0	-1	Oc1ccccc1N=Cc1ccccc1,[O-]c1ccccc1[NH+]=Cc1ccccc1	[O-]c1ccccc1N=Cc1ccccc1	mol38261	Oc1ccccc1N=Cc1ccccc1
9.27999973297119	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol38262	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1
7.55000019073486	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol38262	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1
6.09999990463257	QSARToolbox	0	-1	N#CC(C#N)=[NH+]Nc1ccccc1[O-],N#CC(C#N)=N[NH2+]c1ccccc1[O-],N#CC(C#N)=NNc1ccccc1O	N#CC(C#N)=NNc1ccccc1[O-],N#CC(C#N)=N[N-]c1ccccc1O	mol13223	N#CC(C#N)=NNc1ccccc1O
10.6099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2[O-])c([N+](=O)[O-])c1	mol38263	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2O)c([N+](=O)[O-])c1
10.8900003433228	QSARToolbox	0	-1	[O-]c1ccccc1/C=[NH+]/CCC/N=C/c1ccccc1O,Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O,[O-]c1ccccc1/C=N/CCC/[NH+]=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1[O-]	[O-]c1ccccc1/C=N/CCC/[NH+]=C/c1ccccc1[O-],[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1O	mol38264	Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
8.52999973297119	QSARToolbox	1	0	[O-]c1ccccc1/C=[NH+]/CC/[NH+]=C/c1ccccc1O,Oc1ccccc1/C=N/CC/[NH+]=C/c1ccccc1O	Oc1ccccc1/C=N/CC/N=C/c1ccccc1O,[O-]c1ccccc1/C=N/CC/[NH+]=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CC/N=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CC/[NH+]=C/c1ccccc1[O-]	mol38265	Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
8.5	QSARToolbox	-1	-2	N=C([N-]/N=C\c1ccccc1O)N[N+](=O)[O-],N=C(N/N=C\c1ccccc1[O-])N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C\c1ccccc1O,[N-]=C(N/N=C\c1ccccc1O)N[N+](=O)[O-]	[N-]=C([N-][N+](=O)[O-])N/N=C\c1ccccc1O,[N-]=C([N-]/N=C\c1ccccc1O)N[N+](=O)[O-],N=C([N-]/N=C\c1ccccc1O)[N-][N+](=O)[O-],[N-]=C(N/N=C\c1ccccc1[O-])N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C\c1ccccc1[O-],N=C([N-]/N=C\c1ccccc1[O-])N[N+](=O)[O-]	mol38266	N=C(N/N=C/c1ccccc1O)N[N+](=O)[O-]
6.76999998092651	QSARToolbox	0	-1	O=C(N/[NH+]=C/c1ccccc1[O-])c1ccccc1,O=C(N/N=C/c1ccccc1O)c1ccccc1	O=C([N-]/N=C/c1ccccc1O)c1ccccc1,O=C(N/N=C/c1ccccc1[O-])c1ccccc1	mol38267	O=C(N/N=C/c1ccccc1O)c1ccccc1
8.48999977111816	QSARToolbox	0	-1	[O-]c1ccccc1/C=N/c1[nH+]nc(-c2ccccc2)s1,[O-]c1ccccc1/C=N/c1n[nH+]c(-c2ccccc2)s1,[O-]c1ccccc1/C=[NH+]/c1nnc(-c2ccccc2)s1,Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1	[O-]c1ccccc1/C=N/c1nnc(-c2ccccc2)s1	mol38268	Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1
5.40000009536743	QSARToolbox	0	-1	O=c1ccccc(O)c1	O=c1ccccc([O-])c1	mol13554	O=c1ccccc(O)c1
9.27000045776367	QSARToolbox	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
8.60999965667725	QSARToolbox	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
0.209999993443489	QSARToolbox	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
8.98999977111816	QSARToolbox	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
5.98000001907349	QSARToolbox	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)cc21	mol38269	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21
6.80999994277954	QSARToolbox	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
10.0699996948242	QSARToolbox	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.82999992370606	QSARToolbox	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
2.64000010490417	QSARToolbox	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
5.5	QSARToolbox	0	-1	S=c1cnc2cnc[nH]c-2n1	S=c1cnc2cnc[n-]c-2n1	mol9636	S=c1cnc2cnc[nH]c-2n1
8.39000034332275	QSARToolbox	0	-1	Cn1c(=O)ncc2[nH]c(O)nc21,Cn1c(=O)[nH+]cc2[nH]c([O-])nc21	Cn1c(=O)ncc2[nH]c([O-])nc21,Cn1c(=O)ncc2[n-]c(O)nc21	mol4867	Cn1c(=O)ncc2[nH]c(O)nc21
2.09999990463257	QSARToolbox	0	-1	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,Cn1c(=O)c2[nH+]c(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	mol10976	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O
1.10000002384186	QSARToolbox	1	0	Cn1c(=O)cnc2cnc[nH+]c21,Cn1c(=O)c[nH+]c2cncnc21,Cn1c(=O)cnc2c[nH+]cnc21	Cn1c(=O)cnc2cncnc21	mol4785	Cn1c(=O)cnc2cncnc21
9.06999969482422	QSARToolbox	1	0	COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	mol8409	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
9.75	QSARToolbox	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.25	QSARToolbox	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cccc([N+](=O)[O-])c1	O=C([O-])[C@H](CO)[NH2+]Cc1cccc([N+](=O)[O-])c1,O=C(O)[C@H](CO)NCc1cccc([N+](=O)[O-])c1	mol38270	O=C(O)C(CO)NCc1cccc([N+](=O)[O-])c1
2.20000004768372	QSARToolbox	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1,O=C(O)[C@H](C[OH2+])NCc1ccccc1,OC[C@H](NCc1ccccc1)C(O)=[OH+]	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1,O=C(O)[C@H](CO)NCc1ccccc1	mol38271	O=C(O)C(CO)NCc1ccccc1
8.22000026702881	QSARToolbox	0	-1	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
9.14999961853027	QSARToolbox	0	-1	[NH3+][C@H](CO)C(=O)[O-],N[C@H](CO)C(=O)O	N[C@H](C[O-])C(=O)O,N[C@H](CO)C(=O)[O-]	mol31763	N[C@H](CO)C(=O)O
8.19999980926514	QSARToolbox	1	0	CN(C)CCOC(=[OH+])COc1ccc(Cl)cc1,C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1	CN(C)CCOC(=O)COc1ccc(Cl)cc1	mol38272	CN(C)CCOC(=O)COc1ccc(Cl)cc1
7.69000005722046	QSARToolbox	1	0	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc([nH+]1)-c1cccc(n1)-c1cccc(n1)CNCCNC2,c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCC[NH2+]Cc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2,c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc([nH+]1)-c1cccc(n1)CNCCNC2	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2	mol38273	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2
7.19999980926514	QSARToolbox	3	2	[NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	mol38274	NC1CC(N)CC(N)C1
2.79999995231628	QSARToolbox	2	1	c1ccc(CNc2cccc3ccc[nH+]c23)[nH+]c1,c1ccc(C[NH2+]c2cccc3cccnc23)[nH+]c1,c1ccc(C[NH2+]c2cccc3ccc[nH+]c23)nc1	c1ccc(CNc2cccc3ccc[nH+]c23)nc1,c1ccc(C[NH2+]c2cccc3cccnc23)nc1,c1ccc(CNc2cccc3cccnc23)[nH+]c1	mol38275	c1ccc(CNc2cccc3cccnc23)nc1
2.92000007629395	QSARToolbox	3	2	C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1n[nH+][nH+][nH]1,C(C[NH2+]CC[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCC[NH2+]CCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CCNCCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1nn[nH+][nH]1,C(C[NH2+]CC[NH2+]CCNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1[nH]n[nH+][nH+]1,C(CNCCNCCc1[nH][nH+][nH+][nH+]1)NCCNCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CC[NH2+]CCNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCC[NH2+]CCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1n[nH+][nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCNCCc1nn[nH+][nH]1,C(CNCCNCCc1[nH]n[nH+][nH+]1)NCCNCCc1n[nH+]n[nH]1,C(C[NH2+]CCNCCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CC[NH2+]CC[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1n[nH+]n[nH]1	C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCCNCCc1nn[nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1n[nH+]n[nH]1)NCCNCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCNCCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1[nH]nn[nH+]1)NCCNCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCNCCc1n[nH+]n[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1nn[nH+][nH]1,C(C[NH2+]CC[NH2+]CCNCCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1n[nH+]n[nH]1,C(CNCCNCCc1[nH]n[nH+][nH+]1)NCCNCCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1n[nH+]n[nH]1	mol38276	C(CNCCNCCc1nnn[nH]1)NCCNCCc1nnn[nH]1
4.59999990463257	QSARToolbox	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
5.80000019073486	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])CCCCC,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)CCCCC	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)CCCCC	mol38277	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)CCCCC
7.19999980926514	QSARToolbox	1	0	CN(C)/C=N/c1cccc[nH+]1,CN(C)/C=[NH+]/c1ccccn1	CN(C)/C=N/c1ccccn1	mol38278	CN(C)/C=N/c1ccccn1
8.38000011444092	QSARToolbox	1	0	CC(=[OH+])Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C,CC(=O)Nc1cc2[nH+]c3cc(N(C)C)ccc3cc2cc1C,CC(=O)Nc1cc2nc3cc([NH+](C)C)ccc3cc2cc1C	CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C	mol38279	CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C
11.5	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH+](C)CCC(=N)N)cc1,Cc1ccc(S(=O)(=O)N(C)CCC(N)=[NH2+])cc1	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1	mol15267	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1
5.17000007629395	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
2.75	QSARToolbox	1	0	C[NH+]1CCCN1C(=O)c1ccccc1,CN1CCCN1C(=[OH+])c1ccccc1	CN1CCCN1C(=O)c1ccccc1	mol38280	CN1CCCN1C(=O)c1ccccc1
6.80000019073486	QSARToolbox	1	0	CN1CCN(C(=[OH+])COC(=O)c2ccccc2)CC1,C[NH+]1CCN(C(=O)COC(=O)c2ccccc2)CC1,CN1CCN(C(=O)COC(=[OH+])c2ccccc2)CC1	CN1CCN(C(=O)COC(=O)c2ccccc2)CC1	mol38281	CN1CCN(C(=O)COC(=O)c2ccccc2)CC1
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCCN	mol38282	NCCCCCCCCCCCCCCN
9.85999965667725	QSARToolbox	1	0	NCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCN	mol38283	NCCCCCCCCCCCCCN
9.84000015258789	QSARToolbox	1	0	NCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCN	mol38284	NCCCCCCCCCCCN
6.36999988555908	QSARToolbox	1	0	SCc1[nH]cc[nH+]1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	mol16028	SCc1ncc[nH]1
9.89999961853027	QSARToolbox	2	1	c1c(C2=NCCN2)cc(C2=[NH+]CCN2)cc1C1=[NH+]CCN1	c1c(C2=NCCN2)cc(C2=[NH+]CCN2)cc1C1=NCCN1	mol38285	c1c(C2=NCCN2)cc(C2=NCCN2)cc1C1=NCCN1
3.02999997138977	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3c(C)ccc(C)c3nc2cc1Cl,CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3nc2cc1Cl	mol38287	CCN(CC)S(=O)(=O)c1cc2c(S)c3c(C)ccc(C)c3nc2cc1Cl
8.02000045776367	QSARToolbox	1	0	C[NH2+]CCS	CNCCS,C[NH2+]CC[S-]	mol15925	CNCCS
7.61999988555908	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
8.40999984741211	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.32999992370606	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C	mol14868	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
7.75	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CC(C)C	COC(=O)[C@@H](N)CC(C)C	mol8554	COC(=O)[C@@H](N)CC(C)C
9.52000045776367	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
6.6399998664856	QSARToolbox	0	-1	CC(C)(C)P(c1cccc(C(=O)O)c1)C(C)(C)C	CC(C)(C)P(c1cccc(C(=O)[O-])c1)C(C)(C)C	mol38289	CC(C)(C)P(c1cccc(C(=O)O)c1)C(C)(C)C
6.38000011444092	QSARToolbox	0	-1	CC(C)P(c1ccc(C(=O)O)cc1)C(C)C	CC(C)P(c1ccc(C(=O)[O-])cc1)C(C)C	mol38290	CC(C)P(c1ccc(C(=O)O)cc1)C(C)C
6.5	QSARToolbox	0	-1	CC(C)P(c1cccc(C(=O)O)c1)C(C)C	CC(C)P(c1cccc(C(=O)[O-])c1)C(C)C	mol38291	CC(C)P(c1cccc(C(=O)O)c1)C(C)C
5.96999979019165	QSARToolbox	2	1	CC1(C)[C@H]([NH3+])[C@H]1[NH3+]	CC1(C)[C@H](N)[C@H]1[NH3+]	mol38292	CC1(C)[C@H](N)[C@H]1N
5.90000009536743	QSARToolbox	2	1	CC1[C@@H]([NH3+])[C@@H]1[NH3+]	CC1[C@@H](N)[C@@H]1[NH3+]	mol38293	CC1[C@@H](N)[C@@H]1N
13.3000001907349	QSARToolbox	1	0	CC[C@@H](C)c1ccc(N2CCCN(c3ccc([C@H](C)CC)cc3)C2=[NH2+])cc1	CC[C@@H](C)c1ccc(N2CCCN(c3ccc([C@H](C)CC)cc3)C2=N)cc1	mol38294	CCC(C)c1ccc(N2CCCN(c3ccc(C(C)CC)cc3)C2=N)cc1
6.3899998664856	QSARToolbox	0	-1	CCP(CC)c1ccc(C(=O)O)cc1	CCP(CC)c1ccc(C(=O)[O-])cc1	mol38295	CCP(CC)c1ccc(C(=O)O)cc1
6.44000005722046	QSARToolbox	0	-1	CCP(CC)c1cccc(C(=O)O)c1	CCP(CC)c1cccc(C(=O)[O-])c1	mol38296	CCP(CC)c1cccc(C(=O)O)c1
7.48000001907349	QSARToolbox	2	1	CN(C)C(=[NH2+])CC[NH3+]	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	mol28006	CN(C)C(=N)CCN
7.55000019073486	QSARToolbox	1	0	C[NH+](C)CCBr	CN(C)CCBr	mol15884	CN(C)CCBr
4.8600001335144	QSARToolbox	1	0	C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1	C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2[O-])CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2[O-])CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CCN(C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2[O-])CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC1	mol38297	CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CCN(C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1
7.53000020980835	QSARToolbox	2	1	CNC(=[NH2+])CC[NH3+]	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	mol28003	CNC(=N)CCN
7.73000001907349	QSARToolbox	2	1	C[NH2+]CCC(N)=[NH2+]	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	mol28002	CNCCC(=N)N
5.67999982833862	QSARToolbox	2	1	C[NH2+][C@@H]1C(C)[C@H]1[NH2+]C	CN[C@@H]1C(C)[C@H]1[NH2+]C	mol38298	CN[C@@H]1C(C)[C@H]1NC
5.51999998092651	QSARToolbox	2	1	C[NH2+][C@@H]1C[C@@]1(C)[NH2+]C	CN[C@@H]1C[C@@]1(C)[NH2+]C,CN[C@]1(C)C[C@H]1[NH2+]C	mol38299	CN[C@@H]1C[C@@]1(C)NC
5.65000009536743	QSARToolbox	2	1	C[NH2+][C@@H]1C[C@H]1[NH2+]C	CN[C@@H]1C[C@H]1[NH2+]C	mol38300	CN[C@@H]1C[C@H]1NC
6.3899998664856	QSARToolbox	0	-1	CP(C)c1ccc(C(=O)O)cc1	CP(C)c1ccc(C(=O)[O-])cc1	mol38301	CP(C)c1ccc(C(=O)O)cc1
6.44000005722046	QSARToolbox	0	-1	CP(C)c1cccc(C(=O)O)c1	CP(C)c1cccc(C(=O)[O-])c1	mol38302	CP(C)c1cccc(C(=O)O)c1
5.94000005722046	QSARToolbox	2	1	C[C@@]1([NH3+])C[C@@]1(C)[NH3+]	C[C@@]1(N)C[C@@]1(C)[NH3+]	mol38303	C[C@@]1(N)C[C@@]1(C)N
5.82999992370606	QSARToolbox	2	1	C[C@@]1([NH3+])C[C@H]1[NH3+]	C[C@@]1(N)C[C@H]1[NH3+],C[C@@]1([NH3+])C[C@H]1N	mol38304	C[C@@]1(N)C[C@H]1N
4.76000022888184	QSARToolbox	1	0	Cc1c(O)[nH+]oc1CN,Cc1c(O)noc1C[NH3+],Cc1c([OH2+])noc1CN	Cc1c(O)noc1CN,Cc1c([O-])noc1C[NH3+]	mol38305	Cc1c(O)noc1CN
3.99000000953674	QSARToolbox	1	0	Cn1c(CBr)[nH+]c2c(O)ccc(O)c21	Cn1c(CBr)[nH+]c2c(O)ccc([O-])c21,Cn1c(CBr)[nH+]c2c([O-])ccc(O)c21,Cn1c(CBr)nc2c(O)ccc(O)c21	mol13393	Cn1c(CBr)nc2c(O)ccc(O)c21
11.1999998092651	QSARToolbox	1	0	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+]	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N	mol20379	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
3.29999995231628	QSARToolbox	2	1	NC(=[NH2+])Nc1nc(-c2ccnc(N)[nH+]2)cs1,N=C(N)Nc1nc(-c2ccnc([NH3+])[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c([NH3+])n2)cs1,NC(=[NH2+])Nc1nc(-c2cc[nH+]c(N)n2)cs1,NC(=[NH2+])Nc1nc(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c(N)[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2cc[nH+]c(N)n2)cs1,NC(=[NH2+])Nc1[nH+]c(-c2ccnc(N)n2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc(N)[nH+]2)cs1	NC(=[NH2+])Nc1nc(-c2ccnc(N)n2)cs1,N=C(N)Nc1nc(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c(N)n2)cs1,N=C(N)Nc1nc(-c2ccnc(N)[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc(N)n2)cs1	mol38307	N=C(N)Nc1nc(-c2ccnc(N)n2)cs1
2.70000004768372	QSARToolbox	2	1	N=C(N)Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,N=C(N)Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)n2)[nH+]1,NC(=[NH2+])Nc1nc(-c2csc(N)n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc([NH3+])[nH+]2)n1	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
5.80000019073486	QSARToolbox	2	1	N=C(N)Nc1[nH+]c(-c2ccnc(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])n2)[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1,N=C(N)Nc1nc(-c2cc[nH+]c(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nc(-c2csc(NC(N)=[NH2+])n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])[nH+]2)n1,N=C(N)Nc1nc(-c2csc(NC(=N)N)[nH+]2)cc[nH+]1,N=C(N)Nc1nc(-c2ccnc(NC(N)=[NH2+])[nH+]2)cs1,N=C(N)Nc1[nH+]ccc(-c2csc(NC(=N)N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)[nH+]2)[nH+]1	N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)[nH+]1,N=C(N)Nc1nc(-c2csc(NC(=N)N)n2)cc[nH+]1,N=C(N)Nc1nc(-c2ccnc(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)[nH+]2)n1	mol38308	N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)n1
1.39999997615814	QSARToolbox	2	1	[NH3+][C@]1(C(O)=[OH+])CCCNC1,N[C@]1(C(O)=[OH+])CCC[NH2+]C1,[NH3+][C@]1(C(=O)O)CCC[NH2+]C1	[NH3+][C@]1(C(=O)[O-])CCC[NH2+]C1,[NH3+][C@]1(C(=O)O)CCCNC1,N[C@]1(C(O)=[OH+])CCCNC1,N[C@]1(C(=O)O)CCC[NH2+]C1	mol38309	NC1(C(=O)O)CCCNC1
1.0	QSARToolbox	2	1	[NH3+]C1(C(O)=[OH+])CCNCC1,NC1(C(O)=[OH+])CC[NH2+]CC1,[NH3+]C1(C(=O)O)CC[NH2+]CC1	[NH3+]C1(C(=O)[O-])CC[NH2+]CC1,NC1(C(=O)O)CC[NH2+]CC1,NC1(C(O)=[OH+])CCNCC1,[NH3+]C1(C(=O)O)CCNCC1	mol38310	NC1(C(=O)O)CCNCC1
7.09999990463257	QSARToolbox	1	0	[NH3+]CC(=O)Oc1ccc([N+](=O)[O-])cc1	NCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol38311	NCC(=O)Oc1ccc([N+](=O)[O-])cc1
7.5	QSARToolbox	2	1	NC(=[NH2+])CC[NH3+]	N=C(N)CC[NH3+],NCCC(N)=[NH2+]	mol27999	N=C(N)CCN
1.89999997615814	QSARToolbox	2	1	[NH3+][C@@H]1CC[NH2+]C[C@@H]1C(=O)O,N[C@@H]1CC[NH2+]C[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CCNC[C@@H]1C(O)=[OH+]	N[C@@H]1CCNC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CCNC[C@@H]1C(=O)O,N[C@@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol38312	N[C@@H]1CCNC[C@@H]1C(=O)O
2.53999996185303	QSARToolbox	2	1	N[C@@H]1C[NH2+]CC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CNCC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1C[NH2+]CC[C@@H]1C(=O)O	N[C@@H]1CNCC[C@@H]1C(O)=[OH+],N[C@@H]1C[NH2+]CC[C@@H]1C(=O)O,[NH3+][C@@H]1CNCC[C@@H]1C(=O)O,[NH3+][C@@H]1C[NH2+]CC[C@@H]1C(=O)[O-]	mol38313	N[C@@H]1CNCC[C@@H]1C(=O)O
5.90000009536743	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]1[NH3+]	N[C@@H]1C[C@H]1[NH3+]	mol38314	N[C@@H]1C[C@H]1N
2.59999990463257	QSARToolbox	2	1	Nc1nccc(-c2csc([NH3+])[nH+]2)n1,Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,Nc1nc(-c2ccnc([NH3+])[nH+]2)cs1,Nc1[nH+]c(-c2ccnc([NH3+])n2)cs1,Nc1nc(-c2cc[nH+]c([NH3+])n2)cs1,Nc1nccc(-c2csc([NH3+])n2)[nH+]1,Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,[NH3+]c1nccc(-c2csc([NH3+])n2)n1,Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
11.3999996185303	QSARToolbox	-1	-2	O=C([O-])CN1CCCN(CC(=O)O)CCC1,O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCC1	mol38315	O=C(O)CN1CCCN(CC(=O)O)CCC1
11.5	QSARToolbox	-1	-2	O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCOCC1,O=C([O-])CN1CCCN(CC(=O)O)CCOCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCOCC1	mol38316	O=C(O)CN1CCCN(CC(=O)O)CCOCC1
11.6000003814697	QSARToolbox	-1	-2	O=C([O-])CN1CCCN(CC(=O)O)CCOCCOCC1,O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCOCCOCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCOCCOCC1	mol38317	O=C(O)CN1CCCN(CC(=O)O)CCOCCOCC1
10.8000001907349	QSARToolbox	-1	-2	O=C([O-])CN1CCOCC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCOCCN(CC(=O)O)CC1	O=C([O-])CN1CCOCCN(CC(=O)[O-])CC1	mol38318	O=C(O)CN1CCOCCN(CC(=O)O)CC1
9.5600004196167	QSARToolbox	-1	-2	O=C([O-])CN1CCOCCN(CC(=O)O)CCOCC1,O=C([O-])CN1CCOCC[NH+](CC(=O)[O-])CCOCC1	O=C([O-])CN1CCOCCN(CC(=O)[O-])CCOCC1	mol38319	O=C(O)CN1CCOCCN(CC(=O)O)CCOCC1
9.88000011444092	QSARToolbox	-2	-3	O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C@H](C(=O)O)OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1	O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1	mol38320	O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C@H](C(=O)O)OCC1
10.6300001144409	QSARToolbox	-2	-3	O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCC[NH2+]CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC[NH2+]CCO[C@H]1C(=O)[O-]	O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O	mol38321	O=C(O)[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O
10.1000003814697	QSARToolbox	2	1	CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2,CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)C2	CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2	mol38322	CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2
6.73000001907349	QSARToolbox	4	3	C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1	CN(C)CCC[NH2+]Cc1cc(CNCCC[NH+](C)C)[nH+][nH]1,CN(C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,CN(C)CCC[NH2+]Cc1cc(CNCCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCCN(C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)n[nH]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)n[nH]1,C[NH+](C)CCCNCc1cc(CNCCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1,CN(C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1	mol38323	CN(C)CCCNCc1cc(CNCCCN(C)C)[nH]n1
4.75	QSARToolbox	4	3	CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,C[NH+](C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1	CN(C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH]n1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)n[nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1,CN(C)CC[NH2+]Cc1cc(CNCC[NH+](C)C)[nH+][nH]1,CN(C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)n[nH]1,CN(C)CC[NH2+]Cc1cc(CNCC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(CNCC[NH+](C)C)[nH+][nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CCN(C)C)[nH+][nH]1	mol38324	CN(C)CCNCc1cc(CNCCN(C)C)[nH]n1
5.1100001335144	QSARToolbox	3	2	CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH][nH+]1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCC[NH2+]Cc1cc(C[NH2+]CCNC)[nH+][nH]1,C[NH2+]CCNCc1cc(C[NH2+]CC[NH2+]C)n[nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CC[NH2+]C)n[nH]1,C[NH2+]CCNCc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH+][nH]1,C[NH2+]CCNCc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH][nH+]1	CNCCNCc1cc(CNCC[NH2+]C)[nH][nH+]1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)n[nH]1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)n[nH]1,C[NH2+]CCNCc1cc(CNCC[NH2+]C)[nH]n1,CNCCNCc1cc(C[NH2+]CCNC)[nH][nH+]1,CNCCNCc1cc(C[NH2+]CCNC)[nH+][nH]1,CNCCNCc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CCNC)[nH]n1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH]n1	mol38325	CNCCNCc1cc(CNCCNC)[nH]n1
7.8899998664856	QSARToolbox	2	1	COCCCNCc1cc(C[NH2+]CCCOC)[nH][nH+]1,COCCCNCc1cc(C[NH2+]CCCOC)[nH+][nH]1,COCCC[NH2+]Cc1cc(C[NH2+]CCCOC)[nH]n1	COCCCNCc1cc(C[NH2+]CCCOC)n[nH]1,COCCCNCc1cc(CNCCCOC)[nH+][nH]1,COCCCNCc1cc(C[NH2+]CCCOC)[nH]n1	mol38326	COCCCNCc1cc(CNCCCOC)[nH]n1
7.34000015258789	QSARToolbox	1	0	COCCNCc1cc(C[NH2+]CCOC)[nH]n1,COCCNCc1cc(CNCCOC)[nH+][nH]1,COCCNCc1cc(C[NH2+]CCOC)n[nH]1	COCCNCc1cc(CNCCOC)[nH]n1	mol38327	COCCNCc1cc(CNCCOC)[nH]n1
4.23000001907349	QSARToolbox	1	0	CSCCCNCc1cc(C[NH2+]CCCSC)[nH]n1,CSCCCNCc1cc(C[NH2+]CCCSC)n[nH]1,CSCCCNCc1cc(CNCCCSC)[nH+][nH]1	CSCCCNCc1cc(CNCCCSC)[nH]n1	mol38328	CSCCCNCc1cc(CNCCCSC)[nH]n1
7.84000015258789	QSARToolbox	2	1	CSCCNCc1cc(C[NH2+]CCSC)[nH+][nH]1,CSCC[NH2+]Cc1cc(C[NH2+]CCSC)[nH]n1,CSCCNCc1cc(C[NH2+]CCSC)[nH][nH+]1	CSCCNCc1cc(C[NH2+]CCSC)n[nH]1,CSCCNCc1cc(C[NH2+]CCSC)[nH]n1,CSCCNCc1cc(CNCCSC)[nH+][nH]1	mol38329	CSCCNCc1cc(CNCCSC)[nH]n1
7.40000009536743	QSARToolbox	5	4	NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CC[NH2+]CCN(Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	mol38331	NCCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCCN)CCNCC3)cc2)CCNCC1
10.0699996948242	QSARToolbox	2	1	NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1	mol38332	NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1
9.73999977111816	QSARToolbox	1	0	NCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCN)CCNCC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CC[NH2+]CC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCN)CCNCC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CC[NH3+])CCNCC3)cc2)CCNCC1	NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1	mol38333	NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1
9.80000019073486	QSARToolbox	2	1	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN	mol38334	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
3.65000009536743	QSARToolbox	3	2	OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1,OCCN(CC[OH2+])CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCC[NH+](CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CC[OH2+])CC[OH2+])[nH]n1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH]n1,OCC[NH+](CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCC[NH+](CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH+][nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCC[NH+](CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH][nH+]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1	OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CCO)[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH][nH+]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1	mol38335	OCCN(CCO)CCNCc1cc(CNCCN(CCO)CCO)[nH]n1
5.76800012588501	QSARToolbox	5	4	C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+]	CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H]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5.82999992370606	QSARToolbox	5	4	C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+]	mol38337	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
6.30000019073486	QSARToolbox	3	2	C1C[NH2+]CCC[NH2+]CCOCCOCC[NH2+]C1	C1CNCCC[NH2+]CCOCCOCC[NH2+]C1,C1CNCCOCCOCC[NH2+]CCC[NH2+]C1	mol38338	C1CNCCCNCCOCCOCCNC1
2.29999995231628	QSARToolbox	3	2	C1C[NH2+]CCOCCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CCOCCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCOCCN1	mol38339	C1CNCCOCCOCCNCCN1
8.31999969482422	QSARToolbox	0	-1	CC(=[OH+])CNCC[S-],CC(=O)CNCCS,CC(=O)C[NH2+]CC[S-]	CC(=O)CNCC[S-],CC(=O)[CH-]NCCS,[CH2-]C(=O)CNCCS	mol38340	CC(=O)CNCCS
2.02999997138977	QSARToolbox	2	1	CC(C)(C)[C@H]1C[NH+]=C(Nc2ccc[nH+]c2)N1	CC(C)(C)[C@H]1CN=C(Nc2ccc[nH+]c2)N1,CC(C)(C)[C@H]1C[NH+]=C(Nc2cccnc2)N1	mol38341	CC(C)(C)C1CN=C(Nc2cccnc2)N1
8.19999980926514	QSARToolbox	1	0	C#CC(C)(C)[NH2+]C(C)(C)C=C	C#CC(C)(C)NC(C)(C)C=C	mol2167	C#CC(C)(C)NC(C)(C)C=C
10.1000003814697	QSARToolbox	1	0	C=CC(C)(C)[NH2+]C(C)(C)C=C	C=CC(C)(C)NC(C)(C)C=C	mol1469	C=CC(C)(C)NC(C)(C)C=C
9.13000011444092	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C(C)C,CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C(C)C	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C(C)C	mol38342	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C(C)C
7.15999984741211	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H]([NH3+])C(C)C,CC(C)[C@H](N)C(=O)NCCCNC(=[OH+])[C@@H](N)C(C)C	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C	mol38343	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C
7.15000009536743	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCCNC(=[OH+])[C@@H](N)C(C)C,CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H]([NH3+])C(C)C	CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C	mol38344	CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C
8.72000026702881	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1O	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1[O-],Cc1cc(OCCN(C)C)c(C(C)C)cc1O	mol38345	Cc1cc(OCCN(C)C)c(C(C)C)cc1O
7.05999994277954	QSARToolbox	1	0	Cc1cc(OCC[NH2+]C[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O,Cc1cc(OCCNC[C@H]2CC(=O)c3ccccc3C2=[OH+])c(C(C)C)cc1O,Cc1cc(OCCNC[C@H]2CC(=[OH+])c3ccccc3C2=O)c(C(C)C)cc1O	Cc1cc(OCC[NH2+]C[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1[O-],Cc1cc(OCCNC[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O	mol38346	Cc1cc(OCCNCC2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O
8.44999980926514	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1O[C@H]1CCCCC1=O,Cc1cc(OCCN(C)C)c(C(C)C)cc1O[C@H]1CCCCC1=[OH+]	Cc1cc(OCCN(C)C)c(C(C)C)cc1O[C@H]1CCCCC1=O	mol38347	Cc1cc(OCCN(C)C)c(C(C)C)cc1OC1CCCCC1=O
8.4399995803833	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C,Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=[OH+])C2(C)C	Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	mol38348	Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
8.65999984741211	QSARToolbox	1	0	Cc1ccc(C(C)C)c(OCC[NH+](C)C)c1	Cc1ccc(C(C)C)c(OCCN(C)C)c1	mol14467	Cc1ccc(C(C)C)c(OCCN(C)C)c1
9.03999996185303	QSARToolbox	1	0	C[C@H](C[NH+]1CCCC1)C(=O)c1cccc(F)c1,C[C@H](CN1CCCC1)C(=[OH+])c1cccc(F)c1	C[C@H](CN1CCCC1)C(=O)c1cccc(F)c1	mol38349	CC(CN1CCCC1)C(=O)c1cccc(F)c1
8.53999996185303	QSARToolbox	1	0	C[C@@H](Cl)C[NH3+]	C[C@@H](Cl)CN	mol15920	CC(Cl)CN
9.03999996185303	QSARToolbox	1	0	C[C@H](c1ccccc1)[NH+](C)CCC(c1ccccc1)c1ccccc1	C[C@H](c1ccccc1)N(C)CCC(c1ccccc1)c1ccccc1	mol38350	CC(c1ccccc1)N(C)CCC(c1ccccc1)c1ccccc1
8.85000038146973	QSARToolbox	1	0	C[C@@H](C(=O)CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[C@@H](C(=O)CC[NH+]1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O,C[C@@H](C(=[OH+])CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	C[C@@H](C(=O)CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38351	CC(C(=O)CCN1CCCCC1)N1C(=O)C2CC=CCC2C1=O
6.42000007629395	QSARToolbox	1	0	CC1(C)CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C(=O)C1,CC1(C)CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1,CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=[OH+])C1	CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1	mol38352	CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1
7.98000001907349	QSARToolbox	1	0	CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc([NH3+])cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=[OH+])Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)[NH+]1[O]	CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O]	mol38353	CC1(C)CC(C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O]
6.90000009536743	QSARToolbox	1	0	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)N1,CC1(C)CC(OC(=O)CCCC(=[OH+])OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1	mol38354	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
8.19999980926514	QSARToolbox	1	0	CC1(C)CN=C(Nc2ccc[nH+]c2)N1,CC1(C)C[NH+]=C(Nc2cccnc2)N1	CC1(C)CN=C(Nc2cccnc2)N1	mol38355	CC1(C)CN=C(Nc2cccnc2)N1
1.89999997615814	QSARToolbox	1	0	CC1(C)[NH2+][C@H](C(=O)O)C(C)(C)S1,CC1(C)N[C@H](C(O)=[OH+])C(C)(C)S1	CC1(C)N[C@H](C(=O)O)C(C)(C)S1,CC1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1	mol38356	CC1(C)NC(C(=O)O)C(C)(C)S1
6.30000019073486	QSARToolbox	1	0	CC1=CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C1=O,CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=[OH+],CC1=CC(=[OH+])N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O,CC1=CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C1=O	CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O	mol38357	CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
3.70000004768372	QSARToolbox	1	0	C[C@@H]1[NH2+]OCc2ccccc21	C[C@@H]1NOCc2ccccc21	mol14021	CC1NOCc2ccccc21
3.59999990463257	QSARToolbox	1	0	C[C@H]1O[NH2+]Cc2ccccc21	C[C@H]1ONCc2ccccc21	mol14022	CC1ONCc2ccccc21
9.0	QSARToolbox	1	0	C#CC(C)(C)[NH2+]C(C)(C)CC	C#CC(C)(C)NC(C)(C)CC	mol1452	C#CC(C)(C)NC(C)(C)CC
11.6000003814697	QSARToolbox	1	0	CCC(C)(C)[NH2+]C(C)(C)CC	CCC(C)(C)NC(C)(C)CC	mol14066	CCC(C)(C)NC(C)(C)CC
11.0	QSARToolbox	1	0	CC[C@@H](C)c1ccc(N(C)C(=[NH2+])N(C)c2ccc([C@@H](C)CC)cc2)cc1	CC[C@@H](C)c1ccc(N(C)C(=N)N(C)c2ccc([C@@H](C)CC)cc2)cc1	mol38359	CCC(C)c1ccc(N(C)C(=N)N(C)c2ccc(C(C)CC)cc2)cc1
8.52999973297119	QSARToolbox	1	0	CC[C@H]([NH3+])CCCl	CC[C@H](N)CCCl	mol15967	CCC(N)CCCl
9.02000045776367	QSARToolbox	1	0	CCCC(=[OH+])O[C@H](CNC(C)C)COc1cccc2ccccc12,CCCC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CCCC(=O)O[C@H](CNC(C)C)COc1cccc2ccccc12	mol38360	CCCC(=O)OC(CNC(C)C)COc1cccc2ccccc12
3.57999992370605	QSARToolbox	2	1	CCCC(=O)c1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CCN(C)CC1)c1ccccc1S2	mol17525	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
7.76000022888184	QSARToolbox	1	0	CCCC[NH+](CCS)CCCC	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	mol12883	CCCCN(CCS)CCCC
10.8999996185303	QSARToolbox	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
8.0600004196167	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(C)c(C)c1,CC[NH+](CC)CC(=O)Nc1ccc(C)c(C)c1	CCN(CC)CC(=O)Nc1ccc(C)c(C)c1	mol38362	CCN(CC)CC(=O)Nc1ccc(C)c(C)c1
9.39999961853027	QSARToolbox	0	-1	CCNCCO[P@@](=O)(O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CC[NH2+]CCO[P@@](=O)([O-])Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	CCNCCO[P@@](=O)([O-])Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol38363	CCNCCOP(=O)(O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1,CCNCCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1	CCNCCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1	mol38364	CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1,CCNCCO[P@](=O)(O)Oc1cccc([N+](=O)[O-])c1	CCNCCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1	mol38365	CCNCCOP(=O)(O)Oc1cccc([N+](=O)[O-])c1
5.82000017166138	QSARToolbox	1	0	CCOC(=O)CCC(=O)[C@H]([NH3+])C(=O)OCC	CCOC(=O)CCC(=O)[C@H](N)C(=O)OCC	mol5297	CCOC(=O)CCC(=O)C(N)C(=O)OCC
8.72999954223633	QSARToolbox	1	0	CCOC(=O)COc1ccc(Cc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Cc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15313	CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.55000019073486	QSARToolbox	1	0	CCOC(=O)COc1ccc(Oc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Oc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15314	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl
6.67000007629395	QSARToolbox	1	0	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15586	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
7.34000015258789	QSARToolbox	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)cc1	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)cc1	mol14647	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1
7.90000009536743	QSARToolbox	1	0	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,CCOC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CN1	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	mol38366	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
3.60999989509583	QSARToolbox	1	0	CCSCC(O)(CSCC)c1cccc[nH+]1,CCSCC([OH2+])(CSCC)c1ccccn1	CCSCC(O)(CSCC)c1ccccn1	mol38367	CCSCC(O)(CSCC)c1ccccn1
9.18000030517578	QSARToolbox	1	0	CCc1ccc(C(=O)[C@H](C)C[NH+]2CCCC2)cc1,CCc1ccc(C(=[OH+])[C@H](C)CN2CCCC2)cc1	CCc1ccc(C(=O)[C@H](C)CN2CCCC2)cc1	mol32921	CCc1ccc(C(=O)C(C)CN2CCCC2)cc1
8.97000026702881	QSARToolbox	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
9.84000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NCCC(=[NH2+])N(C)C)cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
7.61999988555908	QSARToolbox	1	0	CN(C)CC(=[OH+])NCc1ccccc1,C[NH+](C)CC(=O)NCc1ccccc1	CN(C)CC(=O)NCc1ccccc1	mol32084	CN(C)CC(=O)NCc1ccccc1
7.67000007629395	QSARToolbox	2	1	C[NH+](C)CC(C)(C)C[NH3+]	C[NH+](C)CC(C)(C)CN,CN(C)CC(C)(C)C[NH3+]	mol13487	CN(C)CC(C)(C)CN
8.47000026702881	QSARToolbox	1	0	CN(C)CCC(=[OH+])CN1C(=O)[C@H]2CC=CC[C@H]2C1=O,CN(C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[NH+](C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	CN(C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38368	CN(C)CCC(=O)CN1C(=O)C2CC=CCC2C1=O
8.78999996185303	QSARToolbox	1	0	CN(C)CCCC(C)(C)CCC[NH+](C)C	CN(C)CCCC(C)(C)CCCN(C)C	mol38369	CN(C)CCCC(C)(C)CCCN(C)C
7.42999982833862	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCCCCCCN(C)C	mol38370	CN(C)CCCCCCCCCCCCCCCCCCN(C)C
8.76000022888184	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCCN(C)C	mol38371	CN(C)CCCCCCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCN(C)C	mol38372	CN(C)CCCCCCCCCCCCCN(C)C
8.72000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCN(C)C	mol38373	CN(C)CCCCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCN(C)C	mol38374	CN(C)CCCCCCCCCCCN(C)C
8.72000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCN(C)C	mol38375	CN(C)CCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCN(C)C	mol38376	CN(C)CCCCCCCCCN(C)C
7.36999988555908	QSARToolbox	1	0	CN(C)CCCCCCCC[NH+](C)C	CN(C)CCCCCCCCN(C)C	mol38377	CN(C)CCCCCCCCN(C)C
8.75	QSARToolbox	1	0	CN(C)CCCCCCC[NH+](C)C	CN(C)CCCCCCCN(C)C	mol38378	CN(C)CCCCCCCN(C)C
7.28999996185303	QSARToolbox	1	0	CN(C)CCCCCC[NH+](C)C	CN(C)CCCCCCN(C)C	mol38379	CN(C)CCCCCCN(C)C
8.0	QSARToolbox	1	0	CN(C)CCN(C)C(=O)COC(=[OH+])c1ccccc1,CN(C)CCN(C)C(=[OH+])COC(=O)c1ccccc1,CN(CC[NH+](C)C)C(=O)COC(=O)c1ccccc1	CN(C)CCN(C)C(=O)COC(=O)c1ccccc1	mol38380	CN(C)CCN(C)C(=O)COC(=O)c1ccccc1
8.43000030517578	QSARToolbox	1	0	CN(C)CC[NH2+]c1ccc([N+](=O)[O-])cc1,C[NH+](C)CCNc1ccc([N+](=O)[O-])cc1	CN(C)CCNc1ccc([N+](=O)[O-])cc1	mol38381	CN(C)CCNc1ccc([N+](=O)[O-])cc1
8.80000019073486	QSARToolbox	1	0	CC(=[OH+])Oc1ccc(OCCN(C)C)cc1C,CC(=O)Oc1ccc(OCC[NH+](C)C)cc1C	CC(=O)Oc1ccc(OCCN(C)C)cc1C	mol38382	CC(=O)Oc1ccc(OCCN(C)C)cc1C
9.23999977111816	QSARToolbox	0	-1	CN(C)CCc1cccc(O)c1,C[NH+](C)CCc1cccc([O-])c1	CN(C)CCc1cccc([O-])c1	mol11405	CN(C)CCc1cccc(O)c1
8.75	QSARToolbox	1	0	C[NH+](C)CCc1ccccc1O	CN(C)CCc1ccccc1O,C[NH+](C)CCc1ccccc1[O-]	mol11404	CN(C)CCc1ccccc1O
7.5	QSARToolbox	2	1	C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1[NH3+])C2(C)C	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1[NH3+])C2(C)C,C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1N)C2(C)C	mol38384	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1N)C2(C)C
8.97999954223633	QSARToolbox	1	0	C[NH+](C)C/C=C/COC(=O)C(C)(C)C,CN(C)C/C=C/COC(=[OH+])C(C)(C)C	CN(C)C/C=C/COC(=O)C(C)(C)C	mol38385	CN(C)C/C=C/COC(=O)C(C)(C)C
8.97000026702881	QSARToolbox	1	0	CC(=O)OC/C=C/C[NH+](C)C,CC(=[OH+])OC/C=C/CN(C)C	CC(=O)OC/C=C/CN(C)C	mol38386	CC(=O)OC/C=C/CN(C)C
8.82999992370606	QSARToolbox	1	0	C[NH+](C)Cc1ccc(O)cc1	CN(C)Cc1ccc(O)cc1,C[NH+](C)Cc1ccc([O-])cc1	mol11075	CN(C)Cc1ccc(O)cc1
8.88000011444092	QSARToolbox	1	0	C[NH+](C)Cc1cccc(O)c1	CN(C)Cc1cccc(O)c1,C[NH+](C)Cc1cccc([O-])c1	mol11074	CN(C)Cc1cccc(O)c1
1.60000002384186	QSARToolbox	1	0	CN(C)N(C)C(=[OH+])c1ccccc1,CN(C(=O)c1ccccc1)[NH+](C)C	CN(C)N(C)C(=O)c1ccccc1	mol38387	CN(C)N(C)C(=O)c1ccccc1
7.36999988555908	QSARToolbox	1	0	Cc1ccnc(/[NH+]=C/N(C)C)c1,Cc1cc[nH+]c(/N=C/N(C)C)c1	Cc1ccnc(/N=C/N(C)C)c1	mol38388	Cc1ccnc(/N=C/N(C)C)c1
6.48000001907349	QSARToolbox	1	0	CN(C)/C=N/c1cc(Cl)cc[nH+]1,CN(C)/C=[NH+]/c1cc(Cl)ccn1	CN(C)/C=N/c1cc(Cl)ccn1	mol38389	CN(C)/C=N/c1cc(Cl)ccn1
7.44999980926514	QSARToolbox	1	0	Cc1ccc(/N=C/N(C)C)[nH+]c1,Cc1ccc(/[NH+]=C/N(C)C)nc1	Cc1ccc(/N=C/N(C)C)nc1	mol38390	Cc1ccc(/N=C/N(C)C)nc1
1.61000001430511	QSARToolbox	4	3	C[NH+](CC[NH3+])CC[NH+](C)CC[NH3+]	C[NH+](CCN)CC[NH+](C)CC[NH3+],CN(CC[NH3+])CC[NH+](C)CC[NH3+]	mol38391	CN(CCN)CCN(C)CCN
3.91000008583069	QSARToolbox	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
10.0200004577637	QSARToolbox	1	0	CNC(=N)CC[NH2+]S(=O)(=O)c1ccc(C)cc1,CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
7.19999980926514	QSARToolbox	1	0	C[NH2+]CN1C(=O)CC[C@H]1C(=O)NCc1ccccc1,CNCN1C(=[OH+])CC[C@H]1C(=O)NCc1ccccc1,CNCN1C(=O)CC[C@H]1C(=[OH+])NCc1ccccc1	CNCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1	mol38392	CNCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1
8.36999988555908	QSARToolbox	0	-1	COCCNCCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl,COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	COCCNCCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	mol38393	COCCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
8.42000007629395	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	mol38394	COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
8.68000030517578	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.89000034332275	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.38000011444092	QSARToolbox	1	0	COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	mol17456	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
3.59999990463257	QSARToolbox	1	0	CSCC([OH2+])(CSC)c1ccccn1,CSCC(O)(CSC)c1cccc[nH+]1	CSCC(O)(CSC)c1ccccn1	mol38395	CSCC(O)(CSC)c1ccccn1
7.44000005722046	QSARToolbox	1	0	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)[NH3+],C[C@H](N)C(=O)NCCNC(=[OH+])[C@H](C)N	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N	mol38396	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N
6.40999984741211	QSARToolbox	3	2	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
3.47000002861023	QSARToolbox	1	0	Cc1ccc(SCC([OH2+])(CSc2ccc(C)cc2)c2ccccn2)cc1,Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2cccc[nH+]2)cc1	Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1	mol38397	Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1
10.8000001907349	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
3.79999995231628	QSARToolbox	1	0	Cc1ccc(/[NH+]=C(\F)N2CCOCC2)cc1	Cc1ccc(/N=C(\F)N2CCOCC2)cc1	mol38398	Cc1ccc(/N=C(\F)N2CCOCC2)cc1
9.0	QSARToolbox	0	-1	Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C,Cc1nc(-c2ccccc2S)[nH]c1C	Cc1nc(-c2ccccc2[S-])[nH]c1C,Cc1nc(-c2ccccc2S)[n-]c1C	mol13382	Cc1nc(-c2ccccc2S)[nH]c1C
5.59999990463257	QSARToolbox	1	0	[NH2+]=C(OCCCCl)c1ccccc1	N=C(OCCCCl)c1ccccc1	mol38399	N=C(OCCCCl)c1ccccc1
6.09999990463257	QSARToolbox	2	1	ClCC[NH+](CCCl)CC[NH+](C1CCCCC1)C1CCCCC1	ClCC[NH+](CCCl)CCN(C1CCCCC1)C1CCCCC1,ClCCN(CCCl)CC[NH+](C1CCCCC1)C1CCCCC1	mol38400	ClCCN(CCCl)CCN(C1CCCCC1)C1CCCCC1
8.69999980926514	QSARToolbox	1	0	ClCCN(CCCl)CC[NH+](Cc1ccccc1)Cc1ccccc1,ClCC[NH+](CCCl)CCN(Cc1ccccc1)Cc1ccccc1	ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1	mol38401	ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1
8.39999961853027	QSARToolbox	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1	mol15450	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1
10.6499996185303	QSARToolbox	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
9.46000003814697	QSARToolbox	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
8.14000034332275	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(OC)cc1,CC[NH+](CC)CC(=O)Nc1ccc(OC)cc1	CCN(CC)CC(=O)Nc1ccc(OC)cc1	mol38402	CCN(CC)CC(=O)Nc1ccc(OC)cc1
9.25	QSARToolbox	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
8.72000026702881	QSARToolbox	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.48999977111816	QSARToolbox	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([OH2+])c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
2.8199999332428	QSARToolbox	2	1	[NH3+][C@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@H]1CCNC[C@@H]1C(O)=[OH+],N[C@H]1CC[NH2+]C[C@@H]1C(O)=[OH+]	[NH3+][C@H]1CCNC[C@@H]1C(=O)O,N[C@H]1CCNC[C@@H]1C(O)=[OH+],N[C@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol38403	N[C@H]1CCNC[C@@H]1C(=O)O
9.31999969482422	QSARToolbox	1	0	CC(C)(C)NC[C@@H]([OH2+])COc1cccc2c1CCCC2=O,CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=[OH+],CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2=O	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O	mol38404	CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
9.85000038146973	QSARToolbox	2	1	CC(C)(CC[NH3+])CC[NH3+]	CC(C)(CCN)CC[NH3+]	mol38405	CC(C)(CCN)CCN
5.69999980926514	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])c1ccccc1Cl,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)c1ccccc1Cl	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)c1ccccc1Cl	mol38406	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)c1ccccc1Cl
8.46000003814697	QSARToolbox	1	0	C[C@H](C(=O)CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[C@H](C(=[OH+])CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O,C[C@H](C(=O)CC[NH+](C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	C[C@H](C(=O)CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38407	CC(C(=O)CCN(C)C)N1C(=O)C2CC=CCC2C1=O
10.8000001907349	QSARToolbox	1	0	C=CC(C)(C)[NH2+]C(C)(C)CC	C=CC(C)(C)NC(C)(C)CC	mol1451	C=CC(C)(C)NC(C)(C)CC
2.60999989509583	QSARToolbox	4	3	CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(O)=[OH+],CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(O)=[OH+],CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(O)=[OH+],CN(CC[NH+](CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(O)=[OH+],C[NH+](CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CCN(CC[NH+](C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O	CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(O)=[OH+],CN(CC[NH+](CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(=O)O,CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,C[NH+](CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CCN(CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(O)=[OH+],CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(=O)O	mol38408	CN(CCN(CCN(C)CC(=O)O)CCN(C)CC(=O)O)CC(=O)O
7.78000020980835	QSARToolbox	1	0	COc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc([NH2+]c2ccnc3cc(Cl)ccc23)cc1	COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	mol38409	COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
5.34999990463257	QSARToolbox	1	0	COc1ccc2c(c1)O[C@H](C(C)C)CC[NH2+]2	COc1ccc2c(c1)O[C@H](C(C)C)CCN2	mol38410	COc1ccc2c(c1)OC(C(C)C)CCN2
8.35000038146973	QSARToolbox	-1	-2	C[P@](=O)(O)CNCCN[CH-][P@](C)(=O)O,[CH2-][P@](=O)(O)CNCCNC[P@](C)(=O)O,C[P@](=O)([O-])CNCC[NH2+]C[P@](C)(=O)[O-],C[P@](=O)([O-])CNCCNC[P@](C)(=O)O	[CH2-][P@](=O)(O)CNCCNC[P@]([CH2-])(=O)O,C[P@](=O)(O)CNCCN[CH-][P@](C)(=O)[O-],[CH2-][P@](=O)([O-])CNCCNC[P@](C)(=O)O,[CH2-][P@](=O)(O)CNCCN[CH-][P@](C)(=O)O,C[P@](=O)(O)[CH-]NCCN[CH-][P@](C)(=O)O,C[P@](=O)([O-])CNCCNC[P@](C)(=O)[O-],[CH2-][P@](=O)(O)CNCCNC[P@](C)(=O)[O-],[CH2-][P@@](=O)(O)[CH-]NCCNC[P@@](C)(=O)O,C[P@](=O)([O-])CNCCN[CH-][P@](C)(=O)O	mol38411	CP(=O)(O)CNCCNCP(C)(=O)O
7.53000020980835	QSARToolbox	1	0	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)[NH3+],C[C@H](N)C(=O)NCCCNC(=[OH+])[C@H](C)N	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N	mol38412	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N
8.59000015258789	QSARToolbox	1	0	O=C(CCN1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=[OH+],O=C(CCN1CCCCC1)CN1C(=O)[C@@H](c2ccc(Cl)cc2)CC1=[OH+],O=C(CC[NH+]1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=O,O=C1C[C@H](c2ccc(Cl)cc2)C(=O)N1CC(=[OH+])CCN1CCCCC1	O=C(CCN1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=O	mol38413	O=C(CCN1CCCCC1)CN1C(=O)CC(c2ccc(Cl)cc2)C1=O
7.94999980926514	QSARToolbox	0	-1	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1O,O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O,O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1O	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
10.3999996185303	QSARToolbox	-1	-2	COc1ccc([O-])c(CN[C@@H](CO)C(=O)O)c1,COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1	COc1ccc([O-])c(CN[C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
8.60000038146973	QSARToolbox	0	-1	COc1cccc(C[NH2+][C@H](CO)C(=O)[O-])c1,COc1cccc(CN[C@H](CO)C(=O)O)c1	COc1cccc(CN[C@H](C[O-])C(=O)O)c1,COc1cccc(CN[C@H](CO)C(=O)[O-])c1	mol38414	COc1cccc(CNC(CO)C(=O)O)c1
8.60000038146973	QSARToolbox	0	-1	NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O,NC(=O)c1cc(OCCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)ccc1[O-],NC(=O)c1cc(OCC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-]	NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-],NC(=O)c1cc(OCCNC[C@H]([O-])CON=C(C2CC2)C2CC2)ccc1O,[NH-]C(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O	mol38415	NC(=O)c1cc(OCCNCC(O)CON=C(C2CC2)C2CC2)ccc1O
10.0	QSARToolbox	1	0	[OH2+][C@@H](CNC1CCCC1)CON=C(C1CC1)C1CC1,O[C@@H](C[NH2+]C1CCCC1)CON=C(C1CC1)C1CC1,O[C@@H](CNC1CCCC1)CO[NH+]=C(C1CC1)C1CC1	O[C@@H](CNC1CCCC1)CON=C(C1CC1)C1CC1	mol38416	OC(CNC1CCCC1)CON=C(C1CC1)C1CC1
11.0900001525879	QSARToolbox	1	0	CCC12CC[NH+](CC1)CC2	CCC12CCN(CC1)CC2	mol24519	CCC12CCN(CC1)CC2
8.77999973297119	QSARToolbox	1	0	IC12CC[NH+](CC1)CC2	IC12CCN(CC1)CC2	mol24656	IC12CCN(CC1)CC2
2.9300000667572	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3[nH+]c2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3nc2cc1Cl	mol38417	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl
2.24000000953674	QSARToolbox	1	0	CN(C)c1ccc(C([OH2+])(C(F)(F)F)C(F)(F)F)cc1,C[NH+](C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	CN(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol38418	CN(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
1.91999995708466	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])CN=C(c2ccccc2Cl)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21	mol38419	CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21
3.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	mol24070	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
2.35999989509583	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO	mol38420	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(O)CO
12.5	QSARToolbox	1	0	CN1CCN(C2=NC(C)(C)[NH+]([O])C2(C)C)/C1=N/C1CCCCC1,CN1CCN(C2=[NH+]C(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1,CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=[NH+]/C1CCCCC1	CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1	mol38421	CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1
4.82999992370606	QSARToolbox	1	0	c1ccc(CSc2cccc3ccc[nH+]c23)nc1,c1ccc(CSc2cccc3cccnc23)[nH+]c1	c1ccc(CSc2cccc3cccnc23)nc1	mol38422	c1ccc(CSc2cccc3cccnc23)nc1
10.2299995422363	QSARToolbox	1	0	NCC[C@@H]1[NH2+]CCOCCOCCN[C@H](CCN)c2cccc3c2oc2c1cccc23,NCC[C@H]1NCCOCCOCCN[C@@H](CC[NH3+])c2cccc3c2oc2c1cccc23	NCC[C@@H]1NCCOCCOCCN[C@H](CCN)c2cccc3c2oc2c1cccc23	mol38423	NCCC1NCCOCCOCCNC(CCN)c2cccc3c2oc2c1cccc23
8.05000019073486	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(Cl)cc1,CC[NH+](CC)CC(=O)Nc1ccc(Cl)cc1	CCN(CC)CC(=O)Nc1ccc(Cl)cc1	mol38424	CCN(CC)CC(=O)Nc1ccc(Cl)cc1
6.65000009536743	QSARToolbox	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C#C	C#CC(C)(C)N(C)C(C)(C)C#C	mol5888	C#CC(C)(C)N(C)C(C)(C)C#C
8.78999996185303	QSARToolbox	2	1	C[NH+](C)CCCCC[NH+](C)C	CN(C)CCCCC[NH+](C)C	mol38425	CN(C)CCCCCN(C)C
6.67999982833862	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccc(Br)cn1,CN(C)/C=N/c1ccc(Br)c[nH+]1	CN(C)/C=N/c1ccc(Br)cn1	mol38426	CN(C)/C=N/c1ccc(Br)cn1
9.77000045776367	QSARToolbox	1	0	NCCCCCCCCC[NH3+]	NCCCCCCCCCN	mol38427	NCCCCCCCCCN
9.5	QSARToolbox	0	-1	[NH3+]CCNC(=O)C[S-],NCCNC(=O)CS,NCCNC(=[OH+])C[S-]	NCC[N-]C(=O)CS,NCCNC(=O)C[S-]	mol38428	NCCNC(=O)CS
8.46000003814697	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)CN1C(=O)c2ccccc2C1=O,O=C1c2ccccc2C(=O)N1CC(=[OH+])CCN1CCCCC1,O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=[OH+]	O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=O	mol38429	O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=O
2.5	QSARToolbox	1	0	O=C(O)CN1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1,O=C(O)CN1CCOCCOCCN(CC(O)=[OH+])CCOCCOCC1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1	O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CCOCCOCC1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CCOCCOCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1	mol38430	O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1
3.61999988555908	QSARToolbox	1	0	O=C(O)[C@H]1CC[NH2+]C[C@@H]1O,OC(=[OH+])[C@H]1CCNC[C@@H]1O,O=C(O)[C@H]1CCNC[C@@H]1[OH2+]	O=C([O-])[C@H]1CC[NH2+]C[C@@H]1O,O=C(O)[C@H]1CCNC[C@@H]1O	mol38431	O=C(O)[C@H]1CCNC[C@@H]1O
4.80000019073486	QSARToolbox	1	0	O[C@H](C[NH2+]c1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,[OH2+][C@H](CNc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNc1ccccc1)CON=C(C1CC1)C1CC1	mol38432	OC(CNc1ccccc1)CON=C(C1CC1)C1CC1
6.69999980926514	QSARToolbox	3	2	""	""	mol38433	CC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
2.14000010490417	QSARToolbox	1	0	CC(=O)Oc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,CC(=O)Oc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1,CC(=[OH+])Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1	CC(=O)Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38434	CC(=O)Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1
2.20000004768372	QSARToolbox	1	0	CC(C)(C)N(C(=O)c1cccc[nH+]1)C1CCCCC1,CC(C)(C)N(C(=[OH+])c1ccccn1)C1CCCCC1	CC(C)(C)N(C(=O)c1ccccn1)C1CCCCC1	mol38435	CC(C)(C)N(C(=O)c1ccccn1)C1CCCCC1
3.24000000953674	QSARToolbox	1	0	C[C@H](O[NH3+])C(=O)O	C[C@H](ON)C(=O)O,C[C@H](O[NH3+])C(=O)[O-]	mol8500	CC(ON)C(=O)O
0.5	QSARToolbox	1	0	Cc1cc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc2cc1C,Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c2cc1C,Cc1cc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc2cc1C	Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc2cc1C	mol38436	Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc2cc1C
11.1800003051758	QSARToolbox	1	0	NC(=[NH2+])c1ccc(Cl)cc1	N=C(N)c1ccc(Cl)cc1	mol38437	N=C(N)c1ccc(Cl)cc1
2.95000004768372	QSARToolbox	1	0	[NH3+]CCCCCCNC(=S)S	[NH3+]CCCCCCNC(=S)[S-],NCCCCCCNC(=S)S	mol14054	NCCCCCCNC(=S)S
2.25999999046326	QSARToolbox	1	0	CC[C@@H](C)[C@H]([NH3+])C(=O)O,CC[C@@H](C)[C@H](N)C(O)=[OH+]	CC[C@@H](C)[C@H]([NH3+])C(=O)[O-],CC[C@@H](C)[C@H](N)C(=O)O	mol38438	CCC(C)[C@H](N)C(=O)O
2.94000005722046	QSARToolbox	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.69999980926514	QSARToolbox	1	0	C[C@H](CCC[NH3+])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol15012	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
10.3400001525879	QSARToolbox	1	0	CC[NH+](CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14422	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.88000011444092	QSARToolbox	1	0	C[C@H](CCC[NH+](CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCCN(CCO)CC[OH2+])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol38439	C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.73999977111816	QSARToolbox	1	0	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC[NH+]1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol38440	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.06999969482422	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14373	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.05000019073486	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14372	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.13000011444092	QSARToolbox	1	0	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([OH2+])[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H]([OH2+])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol38441	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.06999969482422	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14371	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.11999988555908	QSARToolbox	1	0	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([OH2+])[C@]12C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H]([OH2+])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol38442	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
11.5	QSARToolbox	1	0	Cc1ccc(C(N)=[NH2+])cc1	Cc1ccc(C(=N)N)cc1	mol38443	Cc1ccc(C(=N)N)cc1
1.96000003814697	QSARToolbox	1	0	c1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol15285	c1ccc(-c2nnc(-c3ccccc3)o2)cc1
8.93000030517578	QSARToolbox	1	0	CC(=[OH+])N(c1ccccn1)[C@@H](C)CN1CCCCC1,CC(=O)N(c1ccccn1)[C@@H](C)C[NH+]1CCCCC1,CC(=O)N(c1cccc[nH+]1)[C@@H](C)CN1CCCCC1	CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1	mol38444	CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1
5.0	QSARToolbox	0	-1	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]\c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N\c2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)cc1	mol38445	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1
8.0600004196167	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(Br)cc1,CC[NH+](CC)CC(=O)Nc1ccc(Br)cc1	CCN(CC)CC(=O)Nc1ccc(Br)cc1	mol38446	CCN(CC)CC(=O)Nc1ccc(Br)cc1
6.38000011444092	QSARToolbox	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.80999994277954	QSARToolbox	1	0	O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	mol15463	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
7.98999977111816	QSARToolbox	1	0	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCC[NH+]1CCOCC1,O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCN1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1	mol14793	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1
7.51999998092651	QSARToolbox	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1	mol15602	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1
6.30999994277954	QSARToolbox	1	0	Cn1cc[nH+]c1CS	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	mol12381	Cn1ccnc1CS
2.58999991416931	QSARToolbox	1	0	F/C(=[NH+]\c1ccc(Cl)cc1)N1CCOCC1	F/C(=N\c1ccc(Cl)cc1)N1CCOCC1	mol38447	F/C(=N\c1ccc(Cl)cc1)N1CCOCC1
3.0	QSARToolbox	1	0	F/C(=[NH+]\c1ccccc1)N1CCOCC1	F/C(=N\c1ccccc1)N1CCOCC1	mol38448	F/C(=N\c1ccccc1)N1CCOCC1
8.67000007629395	QSARToolbox	1	0	NC(=[NH2+])CCS	N=C(N)CCS,NC(=[NH2+])CC[S-]	mol38449	N=C(N)CCS
3.97000002861023	QSARToolbox	3	2	NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12	NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12,N=C(N)NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12,N=C(NC(N)=[NH2+])Nc1ccc(O)c2[nH+]cccc12	mol38450	N=C(N)NC(=N)Nc1ccc(O)c2ncccc12
6.8600001335144	QSARToolbox	4	3	NC(=[NH2+])NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]	NC(=[NH2+])NCCCN(CCCNC(N)=[NH2+])CCCNC(N)=[NH2+],N=C(N)NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]	mol38451	N=C(N)NCCCN(CCCNC(=N)N)CCCNC(=N)N
2.48000001907349	QSARToolbox	4	3	NC(=[NH2+])NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]	NC(=[NH2+])NCCN(CCNC(N)=[NH2+])CCNC(N)=[NH2+],N=C(N)NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]	mol38452	N=C(N)NCCN(CCNC(=N)N)CCNC(=N)N
10.7399997711182	QSARToolbox	1	0	NC(=[NH2+])c1cccc(F)c1	N=C(N)c1cccc(F)c1	mol38453	N=C(N)c1cccc(F)c1
11.3500003814697	QSARToolbox	1	0	N=C(N)c1cccc([NH3+])c1,NC(=[NH2+])c1cccc(N)c1	N=C(N)c1cccc(N)c1	mol38454	N=C(N)c1cccc(N)c1
1.88999998569489	QSARToolbox	3	2	NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O,NC(=[OH+])CN(CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
2.90000009536743	QSARToolbox	1	0	[NH3+]CC(=O)CC(=O)O	[NH3+]CC(=O)CC(=O)[O-],NCC(=O)CC(=O)O	mol5252	NCC(=O)CC(=O)O
5.75	QSARToolbox	1	0	NC[C@H]1CC(O)=[NH+]O1,[NH3+]C[C@H]1CC(O)=NO1	[NH3+]C[C@H]1CC([O-])=NO1,NC[C@H]1CC(O)=NO1	mol38455	NCC1CC(O)=NO1
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCCCCCCN	mol38456	NCCCCCCCCCCCCCCCCCCN
9.78999996185303	QSARToolbox	1	0	NCCCCCCC[NH3+]	NCCCCCCCN	mol38457	NCCCCCCCN
10.5200004577637	QSARToolbox	1	0	NCCCN(CCCN)CCC[NH3+],NCCC[NH+](CCCN)CCCN	NCCCN(CCCN)CCCN	mol38458	NCCCN(CCCN)CCCN
8.05000019073486	QSARToolbox	6	5	[NH3+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCC[NH2+]CCCNCCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+]	mol38459	NCCCNCCCNCCCCCCCCCCNCCCNCCCN
8.69999980926514	QSARToolbox	6	5	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCC[NH2+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+]	mol38460	NCCCNCCCNCCCNCCCNCCCN
9.51000022888184	QSARToolbox	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
2.42000007629395	QSARToolbox	4	3	[NH3+]CC[NH2+]CC(F)(F)C[NH2+]CC[NH3+]	[NH3+]CCNCC(F)(F)C[NH2+]CC[NH3+],NCC[NH2+]CC(F)(F)C[NH2+]CC[NH3+]	mol38461	NCCNCC(F)(F)CNCCN
8.39999961853027	QSARToolbox	1	0	[NH3+]CCNCCS,[NH3+]CC[NH2+]CC[S-],NCC[NH2+]CCS	NCCNCCS,[NH3+]CCNCC[S-],NCC[NH2+]CC[S-]	mol38462	NCCNCCS
9.77999973297119	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
8.81999969482422	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
9.0	QSARToolbox	4	3	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9C[NH3+])O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN	mol38463	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
9.85000038146973	QSARToolbox	1	0	Cc1cc2cc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2cc3ccc([NH+](C)C)cc3nc2cc1N,Cc1cc2cc3ccc(N(C)C)cc3nc2cc1[NH3+]	Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N	mol38464	Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N
9.82999992370606	QSARToolbox	1	0	C1CCNCCNCCNCC[NH2+]CC1,C1CCNCCNCC[NH2+]CCNCC1	C1CCNCCNCCNCCNCC1	mol38465	C1CCNCCNCCNCCNCC1
8.89999961853027	QSARToolbox	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
6.51000022888184	QSARToolbox	1	0	O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1CC2(CCCC2)CC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1CC2(CCCC2)CC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1	O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38466	O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
4.0	QSARToolbox	1	0	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc([NH3+])cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2	mol38467	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2
9.60000038146973	QSARToolbox	2	1	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN	mol38468	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
6.80000019073486	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)c1cccc(Br)c1	O=C(CCN1CCOCC1)c1cccc(Br)c1	mol15197	O=C(CCN1CCOCC1)c1cccc(Br)c1
3.25999999046326	QSARToolbox	2	1	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12	mol38469	CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12
5.88000011444092	QSARToolbox	3	2	CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)[NH+]1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]	CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O]	mol38470	CC1(C)CC(C(=O)Nc2ccc3cc4ccc(NC(=O)C5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]
7.09999990463257	QSARToolbox	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
7.94000005722046	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1cccc(C)c1C,CCN(CC)CC(=[OH+])Nc1cccc(C)c1C	CCN(CC)CC(=O)Nc1cccc(C)c1C	mol38471	CCN(CC)CC(=O)Nc1cccc(C)c1C
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1ccc(C#N)cc1,CCNCCO[P@](=O)([O-])Oc1ccc(C#[NH+])cc1,CCNCCO[P@](=O)(O)Oc1ccc(C#N)cc1	CCNCCO[P@](=O)([O-])Oc1ccc(C#N)cc1	mol38472	CCNCCOP(=O)(O)Oc1ccc(C#N)cc1
7.23000001907349	QSARToolbox	1	0	CCOC(=O)[C@H]([NH3+])Cc1ccccc1,CCOC(=[OH+])[C@H](N)Cc1ccccc1	CCOC(=O)[C@H](N)Cc1ccccc1	mol38473	CCOC(=O)C(N)Cc1ccccc1
1.96000003814697	QSARToolbox	2	1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1	mol38474	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1
6.59000015258789	QSARToolbox	2	1	C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C,C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C	mol38475	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C
6.28999996185303	QSARToolbox	2	1	CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc([NH+]=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)[nH+]2)c1	CN/C=N/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)n2)c1	mol15476	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1
5.09999990463257	QSARToolbox	1	0	COc1ccc2c(c1)O[C@H](C)CC[NH2+]2	COc1ccc2c(c1)O[C@H](C)CCN2	mol38476	COc1ccc2c(c1)OC(C)CCN2
7.25	QSARToolbox	2	1	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol38478	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O
11.3000001907349	QSARToolbox	1	0	CC(C)(C)C12CC[NH+](CC1)CC2	CC(C)(C)C12CCN(CC1)CC2	mol24576	CC(C)(C)C12CCN(CC1)CC2
7.09000015258789	QSARToolbox	3	2	CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O	mol38479	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O
4.59999990463257	QSARToolbox	2	1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]c[nH+]1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1	mol14476	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1
3.29999995231628	QSARToolbox	2	1	C[n+]1cccc2ccc(N[NH3+])cc21,C[n+]1cccc2ccc([NH2+]N)cc21	C[n+]1cccc2ccc(NN)cc21	mol38480	C[n+]1cccc2ccc(NN)cc21
2.22000002861023	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol38482	CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
0.150000005960464	QSARToolbox	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
4.63000011444092	QSARToolbox	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCN	mol13328	NCCCCCCCCCCCCN
8.5	QSARToolbox	1	0	NCCCCCCCCCC[NH3+]	NCCCCCCCCCCN	mol38484	NCCCCCCCCCCN
10.4499998092651	QSARToolbox	1	0	NCCCCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCCCCNc1ccc([N+](=O)[O-])cc1	NCCCCCNc1ccc([N+](=O)[O-])cc1	mol38485	NCCCCCNc1ccc([N+](=O)[O-])cc1
9.30000019073486	QSARToolbox	4	3	[NH3+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCCCCCCCCC[NH2+]CCC[NH3+]	mol38486	NCCCNCCCCCCCCCCNCCCN
4.32000017166138	QSARToolbox	0	-1	O=C([O-])CNCCc1[nH]nn[nH+]1,O=C(O)CNCCc1nnn[nH]1,O=C([O-])CNCCc1n[nH+]n[nH]1,O=C([O-])CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nnn[nH]1	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
3.54999995231628	QSARToolbox	1	0	OC(CS)(CS)c1cccc[nH+]1,[OH2+]C(CS)(CS)c1ccccn1,[OH2+]C(C[S-])(CS)c1cccc[nH+]1	[OH2+]C(C[S-])(CS)c1ccccn1,[OH2+]C(C[S-])(C[S-])c1cccc[nH+]1,OC(C[S-])(CS)c1cccc[nH+]1,OC(CS)(CS)c1ccccn1	mol38487	OC(CS)(CS)c1ccccn1
6.71999979019165	QSARToolbox	1	0	CC(=O)CC[NH+]1CCOCC1	CC(=O)CCN1CCOCC1	mol14220	CC(=O)CCN1CCOCC1
3.90000009536743	QSARToolbox	1	0	CC(C)(C)N(C(=O)c1cc[nH+]cc1)C1CCCCC1,CC(C)(C)N(C(=[OH+])c1ccncc1)C1CCCCC1	CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1	mol38488	CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1
3.25	QSARToolbox	1	0	CC1(C)C(c2ccccc2)=[NH+]c2ccccc21	CC1(C)C(c2ccccc2)=Nc2ccccc21	mol38489	CC1(C)C(c2ccccc2)=Nc2ccccc21
2.75	QSARToolbox	1	0	CCCCc1ccnc(C(=[OH+])N(C2CCCCC2)C(C)(C)C)c1,CCCCc1cc[nH+]c(C(=O)N(C2CCCCC2)C(C)(C)C)c1	CCCCc1ccnc(C(=O)N(C2CCCCC2)C(C)(C)C)c1	mol38490	CCCCc1ccnc(C(=O)N(C2CCCCC2)C(C)(C)C)c1
1.85000002384186	QSARToolbox	1	0	C/C(=C/C=C/[C@@H](C)C(O)=[OH+])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(O)=[OH+])[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(O)=[OH+],C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	mol38491	C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
8.10999965667725	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCCC1	FC(F)(F)[C@H](Br)CN1CCCC1	mol38492	FC(F)(F)C(Br)CN1CCCC1
7.78000020980835	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH2+]Cc1ccccc1	FC(F)(F)[C@H](Br)CNCc1ccccc1	mol38493	FC(F)(F)C(Br)CNCc1ccccc1
10.5500001907349	QSARToolbox	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
2.21000003814697	QSARToolbox	1	0	C[C@@H](O)[C@H](N)C(O)=[OH+],C[C@@H]([OH2+])[C@H](N)C(=O)O,C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol38494	CC(O)[C@H](N)C(=O)O
1.70000004768372	QSARToolbox	0	-1	O=C(O)[C@@](O)(CO)C[C@H](O)CO	O=C([O-])[C@@](O)(CO)C[C@H](O)CO	mol22403	O=C(O)[C@@](O)(CO)C[C@H](O)CO
7.88000011444092	QSARToolbox	1	0	CCOC(=[OH+])CNC,CCOC(=O)C[NH2+]C	CCOC(=O)CNC	mol29301	CCOC(=O)CNC