pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.35	Datawarrior	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
5.76	Datawarrior	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.82	Datawarrior	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.8	Datawarrior	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
9.43	Datawarrior	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
6.47	Datawarrior	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
4.4	Datawarrior	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
9.6	Datawarrior	0	-1	C[C@H]1CCC(=O)C1=O	C[C-]1CCC(=O)C1=O,C[C@H]1C[CH-]C(=O)C1=O	mol12334	CC1CCC(=O)C1=O
9.11	Datawarrior	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
10.3	Datawarrior	0	-1	O=C1CCCCC1=O	O=C1[CH-]CCCC1=O	mol9549	O=C1CCCCC1=O
9.33	Datawarrior	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.56	Datawarrior	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
4.99	Datawarrior	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
5.26	Datawarrior	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
9.56	Datawarrior	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.32	Datawarrior	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.93	Datawarrior	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.57	Datawarrior	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
5.83	Datawarrior	0	-1	O=C[C@@H]1CCCC1=O	O=C[C@@H]1CC[CH-]C1=O,O=C[C-]1CCCC1=O	mol9550	O=CC1CCCC1=O
3.51	Datawarrior	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
3.57	Datawarrior	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
7.05	Datawarrior	0	-1	O=C1CC[C@@H](Cl)C1=O	O=C1[CH-]C[C@@H](Cl)C1=O,O=C1CC[C-](Cl)C1=O	mol12339	O=C1CCC(Cl)C1=O
4.03	Datawarrior	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
3.46	Datawarrior	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.43	Datawarrior	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
2.73	Datawarrior	0	-1	O=P1(O)CCCCC1	O=P1([O-])CCCCC1	mol12341	O=P1(O)CCCCC1
4.34	Datawarrior	0	-1	O=C1CSCC(=O)C1	O=C1[CH-]C(=O)CSC1,O=C1[CH-]SCC(=O)C1	mol12342	O=C1CSCC(=O)C1
10.01	Datawarrior	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.22	Datawarrior	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.22	Datawarrior	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
8.4	Datawarrior	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.81	Datawarrior	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.4	Datawarrior	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.4	Datawarrior	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.96	Datawarrior	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.02	Datawarrior	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.99	Datawarrior	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.29	Datawarrior	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.88	Datawarrior	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.32	Datawarrior	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.29	Datawarrior	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
8.48	Datawarrior	0	-1	O=C1CCC(=O)C1=O	O=C1[CH-]CC(=O)C1=O	mol12345	O=C1CCC(=O)C1=O
4.8	Datawarrior	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
12.9	Datawarrior	-1	-2	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	O=C1CCC([O-])=C1[O-]	mol12346	O=C1CCC(O)=C1O
3.18	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
-0.53	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.88	Datawarrior	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
4.76	Datawarrior	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
4.47	Datawarrior	0	-1	CO[C@H]1C[C@@H]1C(=O)O	CO[C@H]1C[C@@H]1C(=O)[O-]	mol12351	CO[C@H]1C[C@@H]1C(=O)O
2.13	Datawarrior	0	-1	O=C1COC(=O)[C@@H]1Cl	O=C1[CH-]OC(=O)[C@@H]1Cl,O=C1COC(=O)[C-]1Cl	mol12352	O=C1COC(=O)C1Cl
2.31	Datawarrior	0	-1	O=C1COC(=O)[C@H]1I	O=C1[CH-]OC(=O)[C@H]1I,O=C1COC(=O)[C-]1I	mol12353	O=C1COC(=O)C1I
2.23	Datawarrior	0	-1	O=C1COC(=O)[C@H]1Br	O=C1COC(=O)[C-]1Br,O=C1[CH-]OC(=O)[C@H]1Br	mol12354	O=C1COC(=O)C1Br
5.61	Datawarrior	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.55	Datawarrior	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
7.26	Datawarrior	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
9.33	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
7.97	Datawarrior	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
3.27	Datawarrior	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
4.43	Datawarrior	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
1.3	Datawarrior	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
9.84	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.35	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
9.75	Datawarrior	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
6.71	Datawarrior	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
5.04	Datawarrior	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.46	Datawarrior	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
12.5	Datawarrior	1	0	Cn1ccc(=[NH2+])cc1	Cn1ccc(=N)cc1	mol3667	Cn1ccc(=N)cc1
2.24	Datawarrior	1	0	Cc1ncc[nH+]c1C	Cc1nccnc1C	mol12360	Cc1nccnc1C
-4.17	Datawarrior	2	1	Cc1[nH+]cc[nH+]c1C	Cc1ncc[nH+]c1C	mol12360	Cc1nccnc1C
1.95	Datawarrior	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
-4.42	Datawarrior	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
9.98	Datawarrior	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol12361	C[C@H]1CN[C@@H](C)CN1
5.23	Datawarrior	2	1	C[C@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@H]1C[NH2+][C@@H](C)CN1	mol12361	C[C@H]1CN[C@@H](C)CN1
9.76	Datawarrior	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
5.29	Datawarrior	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
9.05	Datawarrior	1	0	CN[C@@]1(C)C[C@@H]1[NH2+]C,CN[C@H]1C[C@]1(C)[NH2+]C	CN[C@H]1C[C@]1(C)NC	mol12362	CN[C@H]1C[C@]1(C)NC
5.52	Datawarrior	2	1	C[NH2+][C@H]1C[C@]1(C)[NH2+]C	CN[C@@]1(C)C[C@@H]1[NH2+]C,CN[C@H]1C[C@]1(C)[NH2+]C	mol12362	CN[C@H]1C[C@]1(C)NC
4.13	Datawarrior	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
4.1	Datawarrior	1	0	Cc1ccn[nH+]c1C,Cc1cc[nH+]nc1C	Cc1ccnnc1C	mol4027	Cc1ccnnc1C
4.82	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
3.99	Datawarrior	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
3.58	Datawarrior	1	0	CCc1cccn[nH+]1,CCc1ccc[nH+]n1	CCc1cccnn1	mol4031	CCc1cccnn1
3.58	Datawarrior	1	0	Cc1c[nH+]n(C)c1C	Cc1cnn(C)c1C	mol12363	Cc1cnn(C)c1C
3.96	Datawarrior	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
5.7	Datawarrior	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
6.66	Datawarrior	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
4.11	Datawarrior	1	0	Cc1c[nH+]nc(C)c1,Cc1cn[nH+]c(C)c1	Cc1cnnc(C)c1	mol4028	Cc1cnnc(C)c1
3.56	Datawarrior	1	0	Cc1cn(C)[nH+]c1C	Cc1cn(C)nc1C	mol12366	Cc1cn(C)nc1C
1.48	Datawarrior	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
6.41	Datawarrior	1	0	C[NH2+]c1cccnc1,CNc1ccc[nH+]c1	CNc1cccnc1	mol12367	CNc1cccnc1
-2.17	Datawarrior	2	1	C[NH2+]c1ccc[nH+]c1	C[NH2+]c1cccnc1,CNc1ccc[nH+]c1	mol12367	CNc1cccnc1
9.03	Datawarrior	2	1	C[NH2+][C@H]1C(C)[C@@H]1[NH2+]C	CN[C@H]1C(C)[C@@H]1[NH2+]C	mol12368	CN[C@H]1C(C)[C@@H]1NC
5.68	Datawarrior	2	1	C[NH2+][C@H]1C(C)[C@@H]1[NH2+]C	CN[C@H]1C(C)[C@@H]1[NH2+]C	mol12368	CN[C@H]1C(C)[C@@H]1NC
2.7	Datawarrior	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
-0.26	Datawarrior	1	0	N#Cc1cccc[nH+]1	N#Cc1ccccn1	mol3657	N#Cc1ccccn1
7.13	Datawarrior	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
12.7	Datawarrior	0	-1	CC1=NCCCCN1	CC1=NCCCC[N-]1	mol12371	CC1=NCCCCN1
7.4	Datawarrior	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
8.5	Datawarrior	1	0	CCc1[nH]cc(C)[nH+]1	CCc1nc(C)c[nH]1	mol12372	CCc1nc(C)c[nH]1
7.22	Datawarrior	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
7.24	Datawarrior	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.48	Datawarrior	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
8.02	Datawarrior	1	0	CCCc1[nH]cc[nH+]1	CCCc1ncc[nH]1	mol12373	CCCc1ncc[nH]1
8.09	Datawarrior	1	0	CCn1cc[nH+]c1C	CCn1ccnc1C	mol12374	CCn1ccnc1C
1.91	Datawarrior	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
6.16	Datawarrior	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.86	Datawarrior	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
9.15	Datawarrior	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
8.3	Datawarrior	1	0	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	NCc1ccncc1	mol12375	NCc1ccncc1
4.05	Datawarrior	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
3.5	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.47	Datawarrior	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
3.1	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
2.11	Datawarrior	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
-4.48	Datawarrior	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1
9.86	Datawarrior	1	0	C[C@@H]1CNC[C@H](C)[NH2+]1,C[C@@H]1C[NH2+]C[C@H](C)N1	C[C@@H]1CNC[C@H](C)N1	mol12376	C[C@@H]1CNC[C@H](C)N1
5.4	Datawarrior	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
8.33	Datawarrior	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
3.71	Datawarrior	2	1	[NH3+]Cc1ccc[nH+]c1	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	mol3615	NCc1cccnc1
9.44	Datawarrior	1	0	Cc1cc([NH3+])ccn1,Cc1cc(N)cc[nH+]1	Cc1cc(N)ccn1	mol12377	Cc1cc(N)ccn1
11.19	Datawarrior	-1	-2	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	[S-]c1ccnc([S-])n1	mol12379	Sc1ccnc(S)n1
6.46	Datawarrior	0	-1	[S-]c1cc[nH+]c(S)n1,Sc1ccnc(S)n1	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	mol12379	Sc1ccnc(S)n1
2.23	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1Cl	Cc1n[nH]c(C)c1Cl	mol6824	Cc1n[nH]c(C)c1Cl
4.77	Datawarrior	1	0	Nc1cc[nH+]cc1F,[NH3+]c1ccncc1F	Nc1ccncc1F	mol12380	Nc1ccncc1F
7.15	Datawarrior	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
4.83	Datawarrior	1	0	Nc1ccc(Cl)c[nH+]1,[NH3+]c1ccc(Cl)cn1	Nc1ccc(Cl)cn1	mol3608	Nc1ccc(Cl)cn1
8.88	Datawarrior	0	-1	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	Cn1ccnc1C[S-]	mol12381	Cn1ccnc1CS
6.31	Datawarrior	1	0	Cn1cc[nH+]c1CS	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	mol12381	Cn1ccnc1CS
1.8	Datawarrior	1	0	Cc1cc(S)[nH+]cn1,Cc1cc(S)nc[nH+]1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	mol4205	Cc1cc(S)ncn1
7.3	Datawarrior	0	-1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	Cc1cc([S-])ncn1	mol4205	Cc1cc(S)ncn1
2.2	Datawarrior	1	0	Cc1ccnc(S)[nH+]1,Cc1cc[nH+]c(S)n1	Cc1ccnc(S)n1	mol4204	Cc1ccnc(S)n1
8.0	Datawarrior	0	-1	Cc1ccnc(S)n1	Cc1ccnc([S-])n1	mol4204	Cc1ccnc(S)n1
3.84	Datawarrior	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
9.0	Datawarrior	0	-1	N[C@H]1CC(=O)NC1=O	N[C@H]1CC(=O)[N-]C1=O	mol3870	NC1CC(=O)NC1=O
5.9	Datawarrior	1	0	[NH3+][C@H]1CC(=O)NC1=O	N[C@H]1CC(=O)NC1=O	mol3870	NC1CC(=O)NC1=O
11.4	Datawarrior	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
13.0	Datawarrior	-1	-2	[O-]c1ccc(O)nn1	[O-]c1ccc([O-])nn1	mol2453	Oc1ccc(O)nn1
5.73	Datawarrior	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
-2.2	Datawarrior	1	0	Oc1ccc(O)[nH+]n1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	mol2453	Oc1ccc(O)nn1
5.4	Datawarrior	0	-1	[O-]c1cc(O)[nH+]cn1,Oc1cc(O)ncn1	[O-]c1cc(O)ncn1	mol7377	Oc1cc(O)ncn1
1.99	Datawarrior	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
11.61	Datawarrior	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
7.48	Datawarrior	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
11.85	Datawarrior	0	-1	CC(=O)c1cc[nH]n1	CC(=O)c1cc[n-]n1	mol12383	CC(=O)c1cc[nH]n1
9.5	Datawarrior	0	-1	Nc1[nH+]cccc1[O-],[NH3+]c1ncccc1[O-],Nc1ncccc1O	Nc1ncccc1[O-]	mol12384	Nc1ncccc1O
3.16	Datawarrior	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
8.82	Datawarrior	1	0	NC(=O)[C@H]1CCC[NH2+]1	NC(=O)[C@H]1CCCN1	mol3875	NC(=O)C1CCCN1
3.6	Datawarrior	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
7.98	Datawarrior	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
3.7	Datawarrior	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
0.75	Datawarrior	1	0	COc1cncc[nH+]1,COc1c[nH+]ccn1	COc1cnccn1	mol3991	COc1cnccn1
2.52	Datawarrior	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.5	Datawarrior	1	0	COc1ccnc[nH+]1,COc1cc[nH+]cn1	COc1ccncn1	mol4208	COc1ccncn1
2.15	Datawarrior	1	0	Cc1cc(O)[nH+]cn1,Cc1cc(O)nc[nH+]1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	mol1356	Cc1cc(O)ncn1
9.0	Datawarrior	0	-1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	Cc1cc([O-])ncn1	mol1356	Cc1cc(O)ncn1
3.15	Datawarrior	1	0	Cc1ccnc(O)[nH+]1,Cc1cc[nH+]c(O)n1	Cc1ccnc(O)n1	mol2147	Cc1ccnc(O)n1
9.8	Datawarrior	0	-1	Cc1ccnc(O)n1	Cc1ccnc([O-])n1	mol2147	Cc1ccnc(O)n1
2.5	Datawarrior	1	0	Cn1ccc[nH+]c1=O	Cn1cccnc1=O	mol4163	Cn1cccnc1=O
1.84	Datawarrior	1	0	Cn1c[nH+]ccc1=O	Cn1cnccc1=O	mol4165	Cn1cnccc1=O
3.61	Datawarrior	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
1.74	Datawarrior	1	0	C[n+]1cc([O-])cc[nH+]1,C[n+]1cc(O)ccn1	C[n+]1cc([O-])ccn1	mol12387	C[n+]1cc(O)ccn1
2.1	Datawarrior	1	0	N[n+]1ccccc1O,[NH3+][n+]1ccccc1[O-]	N[n+]1ccccc1[O-],[NH-][n+]1ccccc1O	mol12388	N[n+]1ccccc1O
-0.04	Datawarrior	1	0	C[n+]1cc[nH+]cc1[O-],C[n+]1ccncc1O	C[n+]1ccncc1[O-]	mol12389	C[n+]1ccncc1O
1.91	Datawarrior	1	0	C[n+]1ccc(O)nc1	C[n+]1ccc([O-])nc1	mol12390	C[n+]1ccc(O)nc1
2.67	Datawarrior	1	0	Nc1cccc[n+]1O,[NH3+]c1cccc[n+]1[O-]	Nc1cccc[n+]1[O-]	mol12391	Nc1cccc[n+]1O
6.89	Datawarrior	0	-1	CCc1nc(=O)s[nH]1	CCc1nc(=O)s[n-]1	mol9278	CCc1nc(=O)s[nH]1
4.98	Datawarrior	1	0	COc1cnc([NH3+])s1,COc1c[nH+]c(N)s1	COc1cnc(N)s1	mol12392	COc1cnc(N)s1
12.7	Datawarrior	-1	-2	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	[O-]c1ccnc([S-])n1	mol7466	Oc1ccnc(S)n1
7.75	Datawarrior	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
9.36	Datawarrior	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
10.52	Datawarrior	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
4.7	Datawarrior	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
5.04	Datawarrior	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
9.38	Datawarrior	1	0	C[C@H]1CCCCC1=[NH2+]	C[C@H]1CCCCC1=N	mol12393	CC1CCCCC1=N
4.45	Datawarrior	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
10.6	Datawarrior	1	0	C[C@@H]1CCCC[C@@H]1[NH3+]	C[C@@H]1CCCC[C@@H]1N	mol2055	C[C@@H]1CCCC[C@@H]1N
10.62	Datawarrior	1	0	C[C@H]1CCCC[C@@H]1[NH3+]	C[C@H]1CCCC[C@@H]1N	mol12394	C[C@H]1CCCC[C@@H]1N
10.78	Datawarrior	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
6.15	Datawarrior	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.53	Datawarrior	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
5.62	Datawarrior	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
5.94	Datawarrior	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
4.92	Datawarrior	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
5.98	Datawarrior	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
6.57	Datawarrior	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.4	Datawarrior	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.85	Datawarrior	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
10.99	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
9.43	Datawarrior	1	0	C[NH+]=C1CCCCC1	CN=C1CCCCC1	mol967	CN=C1CCCCC1
4.8	Datawarrior	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
10.68	Datawarrior	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
10.96	Datawarrior	1	0	C[NH+]1CCCCCC1	CN1CCCCCC1	mol210	CN1CCCCCC1
10.6	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1C	CCN1CCC[C@@H]1C	mol3883	CCN1CCCC1C
11.22	Datawarrior	1	0	CC(C)[NH+]1CCCC1	CC(C)N1CCCC1	mol12396	CC(C)N1CCCC1
10.26	Datawarrior	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol12397	CC1CCCCN1C
4.87	Datawarrior	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
5.57	Datawarrior	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
6.77	Datawarrior	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
9.78	Datawarrior	1	0	CC[C@@H]1CCC[NH+]1C	CC[C@@H]1CCCN1C	mol3884	CCC1CCCN1C
0.55	Datawarrior	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
2.97	Datawarrior	0	-1	S=C(S)N1CCCC1	S=C([S-])N1CCCC1	mol9441	S=C(S)N1CCCC1
2.64	Datawarrior	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.96	Datawarrior	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
2.4	Datawarrior	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
1.36	Datawarrior	1	0	Cn1ccc(=[SH+])cc1	Cn1ccc(=S)cc1	mol3675	Cn1ccc(=S)cc1
3.59	Datawarrior	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.41	Datawarrior	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.59	Datawarrior	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.41	Datawarrior	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
4.45	Datawarrior	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
3.62	Datawarrior	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
5.97	Datawarrior	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
3.96	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.64	Datawarrior	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
3.79	Datawarrior	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.79	Datawarrior	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
2.27	Datawarrior	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
-1.42	Datawarrior	1	0	C[n+]1ccccc1S	C[n+]1ccccc1[S-]	mol12400	C[n+]1ccccc1S
11.43	Datawarrior	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
4.98	Datawarrior	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
10.82	Datawarrior	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
10.85	Datawarrior	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
6.4	Datawarrior	0	-1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	[O-]c1ccc[n+]([O-])c1	mol12404	[O-][n+]1cccc(O)c1
13.0	Datawarrior	-1	-2	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	[O-]c1ccnc([O-])c1	mol3676	Oc1ccnc(O)c1
6.5	Datawarrior	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
1.37	Datawarrior	1	0	Oc1cc[nH+]c(O)c1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	mol3676	Oc1ccnc(O)c1
9.6	Datawarrior	0	-1	O=c1cc[nH]cc1O	O=c1cc[nH]cc1[O-],O=c1cc[n-]cc1O	mol12405	O=c1cc[nH]cc1O
3.6	Datawarrior	1	0	Oc1c[nH]ccc1=[OH+]	O=c1cc[nH]cc1O	mol12405	O=c1cc[nH]cc1O
5.76	Datawarrior	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
5.98	Datawarrior	0	-1	O=c1ccccn1O	O=c1ccccn1[O-]	mol9356	O=c1ccccn1O
1.99	Datawarrior	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
1.94	Datawarrior	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
10.61	Datawarrior	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
10.56	Datawarrior	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
10.72	Datawarrior	0	-1	O=C([O-])[C@@H]1CC[NH2+]C1,O=C(O)[C@@H]1CCNC1	O=C([O-])[C@@H]1CCNC1	mol11705	O=C(O)C1CCNC1
3.38	Datawarrior	1	0	O=C(O)[C@@H]1CC[NH2+]C1	O=C([O-])[C@@H]1CC[NH2+]C1,O=C(O)[C@@H]1CCNC1	mol11705	O=C(O)C1CCNC1
-0.71	Datawarrior	1	0	Oc1cccc[n+]1O	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	mol12407	Oc1cccc[n+]1O
3.25	Datawarrior	1	0	""	O=[N+]([O-])C1=CC=CC1	mol12408	O=[N+](O)C1=CC=CC1
2.4	Datawarrior	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol12409	Oc1cc[n+](O)cc1
6.65	Datawarrior	0	-1	O=C1C[C@@H](S)C(=O)N1	O=C1C[C@@H]([S-])C(=O)N1	mol12410	O=C1CC(S)C(=O)N1
2.99	Datawarrior	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.9	Datawarrior	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.64	Datawarrior	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
2.57	Datawarrior	0	-1	O=C([O-])c1[nH+]ccs1,O=C(O)c1nccs1	O=C([O-])c1nccs1	mol12413	O=C(O)c1nccs1
1.58	Datawarrior	1	0	O=C(O)[C@@H]1CSC[NH2+]1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	mol4242	O=C(O)C1CSCN1
6.23	Datawarrior	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
6.14	Datawarrior	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
9.71	Datawarrior	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.55	Datawarrior	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.35	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@@H]1O	N[C@H]1CCCC[C@@H]1O	mol12414	N[C@H]1CCCC[C@@H]1O
9.72	Datawarrior	1	0	[NH3+][C@@H]1CCCC[C@@H]1O	N[C@@H]1CCCC[C@@H]1O	mol3280	N[C@@H]1CCCC[C@@H]1O
9.85	Datawarrior	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.29	Datawarrior	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
10.1	Datawarrior	1	0	[NH3+][C@H]1CCC[C@H](O)C1	N[C@H]1CCC[C@H](O)C1	mol12415	N[C@H]1CCC[C@H](O)C1
10.05	Datawarrior	1	0	[NH3+][C@@H]1CCC[C@H](O)C1	N[C@@H]1CCC[C@H](O)C1	mol12416	N[C@@H]1CCC[C@H](O)C1
3.33	Datawarrior	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
-1.0	Datawarrior	1	0	Cc1[nH+]oc(C)c1C	Cc1noc(C)c1C	mol3940	Cc1noc(C)c1C
3.73	Datawarrior	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
5.0	Datawarrior	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
7.72	Datawarrior	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
4.89	Datawarrior	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
3.86	Datawarrior	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
4.66	Datawarrior	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
3.34	Datawarrior	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
4.63	Datawarrior	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
5.41	Datawarrior	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
10.06	Datawarrior	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.54	Datawarrior	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
6.65	Datawarrior	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
4.96	Datawarrior	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1	mol12417	C[n+]1cccc(O)c1
0.32	Datawarrior	1	0	C[n+]1ccccc1O	C[n+]1ccccc1[O-]	mol12418	C[n+]1ccccc1O
1.08	Datawarrior	1	0	Cc1ccc[n+](O)c1	Cc1ccc[n+]([O-])c1	mol12419	Cc1ccc[n+](O)c1
1.29	Datawarrior	1	0	Cc1cc[n+](O)cc1	Cc1cc[n+]([O-])cc1	mol12420	Cc1cc[n+](O)cc1
10.25	Datawarrior	0	-1	C=C[C@@H]1CNC(=S)O1	C=C[C@@H]1C[N-]C(=S)O1	mol12421	C=CC1CNC(=S)O1
7.76	Datawarrior	0	-1	O=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[n-]1	mol6399	O=c1cccc(Cl)[nH]1
9.4	Datawarrior	0	-1	Oc1ccncc1Br,[O-]c1cc[nH+]cc1Br	[O-]c1ccncc1Br	mol12422	Oc1ccncc1Br
6.04	Datawarrior	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
3.39	Datawarrior	0	-1	O=C([O-])c1c[nH+]oc1,O=C(O)c1cnoc1	O=C([O-])c1cnoc1	mol12423	O=C(O)c1cnoc1
6.12	Datawarrior	0	-1	CCNc1nnn[nH]1	CCNc1nnn[n-]1	mol12424	CCNc1nnn[nH]1
5.92	Datawarrior	0	-1	CN(C)c1nnn[nH]1	CN(C)c1nnn[n-]1	mol12425	CN(C)c1nnn[nH]1
2.63	Datawarrior	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
8.77	Datawarrior	0	-1	C[C@@H](N)c1nnn[nH]1	C[C@@H](N)c1nnn[n-]1	mol12427	CC(N)c1nnn[nH]1
3.99	Datawarrior	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
2.36	Datawarrior	1	0	CCCn1c[nH+]cn1,CCCn1cnc[nH+]1	CCCn1cncn1	mol12429	CCCn1cncn1
3.15	Datawarrior	1	0	Cc1ncncc1[NH3+],Cc1[nH+]cncc1N,Cc1nc[nH+]cc1N	Cc1ncncc1N	mol4097	Cc1ncncc1N
9.87	Datawarrior	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.4	Datawarrior	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.08	Datawarrior	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.28	Datawarrior	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.06	Datawarrior	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
3.82	Datawarrior	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
4.2	Datawarrior	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
10.75	Datawarrior	1	0	Cn1cccnc1=[NH2+],Cn1ccc[nH+]c1=N	Cn1cccnc1=N	mol4155	Cn1cccnc1=N
6.84	Datawarrior	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.12	Datawarrior	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
6.25	Datawarrior	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
3.32	Datawarrior	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
10.63	Datawarrior	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
6.5	Datawarrior	0	-1	Cc1n[nH+]c(C)n1[O-],Cc1nnc(C)n1O	Cc1nnc(C)n1[O-]	mol12430	Cc1nnc(C)n1O
4.61	Datawarrior	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
12.25	Datawarrior	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
9.42	Datawarrior	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
4.01	Datawarrior	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
13.4	Datawarrior	0	-1	Cn1cc(O)nc1N,Cn1cc([O-])nc1[NH3+]	Cn1cc([O-])nc1N	mol12431	Cn1cc(O)nc1N
4.9	Datawarrior	1	0	Cn1cc(O)nc1[NH3+],Cn1cc(O)[nH+]c1N	Cn1cc(O)nc1N,Cn1cc([O-])nc1[NH3+]	mol12431	Cn1cc(O)nc1N
7.64	Datawarrior	0	-1	[O-]/N=C/c1cn[nH+]s1,O/N=C/c1cnns1,[O-]/N=C/c1c[nH+]ns1	[O-]/N=C/c1cnns1	mol12432	O/N=C/c1cnns1
7.95	Datawarrior	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
8.75	Datawarrior	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.07	Datawarrior	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
10.19	Datawarrior	1	0	[NH3+][C@]12CC[C@H](CC1)C2	N[C@]12CC[C@H](CC1)C2	mol5971	NC12CCC(CC1)C2
11.04	Datawarrior	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
10.62	Datawarrior	1	0	C[C@H]1C[C@@H]2CC[NH+]1C2	C[C@H]1C[C@@H]2CCN1C2	mol12434	C[C@H]1C[C@@H]2CCN1C2
11.74	Datawarrior	1	0	C1CC2CCC[NH+]2C1	C1CC2CCCN2C1	mol12435	C1CC2CCCN2C1
4.51	Datawarrior	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
4.53	Datawarrior	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
4.71	Datawarrior	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
4.2	Datawarrior	0	-1	CC#C/C=C/C(=O)O	CC#C/C=C/C(=O)[O-]	mol9536	CC#C/C=C/C(=O)O
4.52	Datawarrior	0	-1	CC/C=C/CC(=O)O	CC/C=C/CC(=O)[O-]	mol12437	CC/C=C/CC(=O)O
4.72	Datawarrior	0	-1	C/C=C/CCC(=O)O	C/C=C/CCC(=O)[O-]	mol12438	C/C=C/CCC(=O)O
4.85	Datawarrior	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.6	Datawarrior	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
3.41	Datawarrior	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
2.67	Datawarrior	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
1.94	Datawarrior	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
4.7	Datawarrior	0	-1	CC(C)/C=C/C(=O)O	CC(C)/C=C/C(=O)[O-]	mol12440	CC(C)/C=C/C(=O)O
4.6	Datawarrior	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
4.84	Datawarrior	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
5.15	Datawarrior	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.14	Datawarrior	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
4.84	Datawarrior	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
5.01	Datawarrior	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
4.73	Datawarrior	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
5.03	Datawarrior	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
9.36	Datawarrior	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
10.79	Datawarrior	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
6.68	Datawarrior	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
2.82	Datawarrior	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
3.8	Datawarrior	0	-1	CCS[C@H](C)C(=O)O	CCS[C@H](C)C(=O)[O-]	mol12446	CCSC(C)C(=O)O
3.72	Datawarrior	0	-1	CC(C)SCC(=O)O	CC(C)SCC(=O)[O-]	mol12447	CC(C)SCC(=O)O
5.22	Datawarrior	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
3.77	Datawarrior	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
14.21	Datawarrior	0	-1	COCCS[C@@H](C)O	COCCS[C@@H](C)[O-]	mol12449	COCCSC(C)O
9.48	Datawarrior	0	-1	COC(=O)C=C(C)O	COC(=O)C=C(C)[O-]	mol12452	COC(=O)C=C(C)O
10.6	Datawarrior	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
4.63	Datawarrior	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
5.81	Datawarrior	0	-1	COC(C)=CC(=O)O	COC(C)=CC(=O)[O-]	mol12453	COC(C)=CC(=O)O
5.02	Datawarrior	0	-1	O=CCCCC(=O)O	O=CCCCC(=O)[O-]	mol12454	O=CCCCC(=O)O
3.01	Datawarrior	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
11.34	Datawarrior	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
2.97	Datawarrior	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
8.0	Datawarrior	1	0	CC(C)[NH2+]CCC#N	CC(C)NCCC#N	mol3133	CC(C)NCCC#N
10.55	Datawarrior	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
8.29	Datawarrior	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
7.08	Datawarrior	1	0	CCN[NH+](CC)CC,CC[NH2+]N(CC)CC	CCNN(CC)CC	mol12456	CCNN(CC)CC
6.88	Datawarrior	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
6.8	Datawarrior	2	1	CC[NH+](C)[NH+](C)CC	CCN(C)[NH+](C)CC	mol12458	CCN(C)N(C)CC
7.0	Datawarrior	1	0	CCC[NH+](N)CCC,CCCN([NH3+])CCC	CCCN(N)CCC	mol12459	CCCN(N)CCC
10.13	Datawarrior	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
6.56	Datawarrior	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
10.3	Datawarrior	1	0	CCCCNCC[NH3+],CCCC[NH2+]CCN	CCCCNCCN	mol3093	CCCCNCCN
7.53	Datawarrior	2	1	CCCC[NH2+]CC[NH3+]	CCCCNCC[NH3+],CCCC[NH2+]CCN	mol3093	CCCCNCCN
10.46	Datawarrior	1	0	CCNCC[NH2+]CC	CCNCCNCC	mol3120	CCNCCNCC
7.7	Datawarrior	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
9.15	Datawarrior	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
6.04	Datawarrior	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
4.18	Datawarrior	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
10.97	Datawarrior	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.16	Datawarrior	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.93	Datawarrior	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
6.76	Datawarrior	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
5.28	Datawarrior	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
10.6	Datawarrior	-1	-2	CC(=N[O-])C(C)=NO	CC(=N[O-])C(C)=N[O-]	mol12460	CC(=NO)C(C)=NO
11.9	Datawarrior	-1	-2	CC(=N[O-])C(C)=NO	CC(=N[O-])C(C)=N[O-]	mol12460	CC(=NO)C(C)=NO
6.48	Datawarrior	0	-1	CCCCN[N+](=O)[O-]	CCCC[N-][N+](=O)[O-]	mol12461	CCCCN[N+](=O)[O-]
6.38	Datawarrior	0	-1	CC(C)CN[N+](=O)[O-]	CC(C)C[N-][N+](=O)[O-]	mol12462	CC(C)CN[N+](=O)[O-]
6.15	Datawarrior	1	0	C[C@@](Br)(C[NH3+])[N+](=O)[O-]	C[C@@](Br)(CN)[N+](=O)[O-]	mol12463	CC(Br)(CN)[N+](=O)[O-]
9.67	Datawarrior	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
6.78	Datawarrior	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
9.86	Datawarrior	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
6.94	Datawarrior	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
8.0	Datawarrior	1	0	CC(C)[C@H]([NH3+])C(N)=O	CC(C)[C@H](N)C(N)=O	mol12464	CC(C)C(N)C(N)=O
8.86	Datawarrior	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
1.0	Datawarrior	0	-1	CC(O)=C(C#N)C#N	CC([O-])=C(C#N)C#N	mol12466	CC(O)=C(C#N)C#N
5.8	Datawarrior	1	0	CC(C)(C)C(N)=[NH+]O	CC(C)(C)C(N)=NO	mol12467	CC(C)(C)C(N)=NO
10.28	Datawarrior	1	0	NCCC[NH2+]CCO,[NH3+]CCCNCCO	NCCCNCCO	mol5871	NCCCNCCO
8.19	Datawarrior	2	1	[NH3+]CCC[NH2+]CCO	NCCC[NH2+]CCO,[NH3+]CCCNCCO	mol5871	NCCCNCCO
5.42	Datawarrior	1	0	CC(O)=N[N+](C)(C)C	CC([O-])=N[N+](C)(C)C	mol12468	CC(O)=N[N+](C)(C)C
10.9	Datawarrior	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
7.65	Datawarrior	0	-1	O=C(/C=N/[O-])/C=[NH+]/O,O=C(/C=N/O)/C=N/O	O=C(/C=N/[O-])/C=N/O	mol12470	O=C(/C=N/O)/C=N/O
7.74	Datawarrior	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
11.0	Datawarrior	-1	-2	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	CC(=N[O-])C(=O)N[O-]	mol12471	CC(=NO)C(=O)NO
5.1	Datawarrior	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
9.7	Datawarrior	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
10.34	Datawarrior	1	0	CCCCCCC[NH3+]	CCCCCCCN	mol2384	CCCCCCCN
10.64	Datawarrior	1	0	C#CCCCCC[NH3+]	C#CCCCCCN	mol12474	C#CCCCCCN
10.4	Datawarrior	1	0	CC(C)C([NH3+])C(C)C	CC(C)C(N)C(C)C	mol2380	CC(C)C(N)C(C)C
11.15	Datawarrior	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.8	Datawarrior	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.87	Datawarrior	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
11.0	Datawarrior	1	0	CC[C@@H](C)[NH2+]C(C)C	CC[C@@H](C)NC(C)C	mol12475	CCC(C)NC(C)C
10.55	Datawarrior	1	0	CC(C)C[NH2+]C(C)C	CC(C)CNC(C)C	mol12476	CC(C)CNC(C)C
8.88	Datawarrior	1	0	C#CCCC[NH+](C)C	C#CCCCN(C)C	mol3238	C#CCCCN(C)C
9.75	Datawarrior	1	0	C[NH+](C)CC(C)(C)C	CN(C)CC(C)(C)C	mol5884	CN(C)CC(C)(C)C
7.5	Datawarrior	1	0	C[NH+](C)C[C@H](Cl)CCl	CN(C)C[C@H](Cl)CCl	mol12477	CN(C)CC(Cl)CCl
3.95	Datawarrior	0	-1	CCN(CC)C(=S)S	CCN(CC)C(=S)[S-]	mol12478	CCN(CC)C(=S)S
8.37	Datawarrior	1	0	CCCCSCC[NH3+]	CCCCSCCN	mol12479	CCCCSCCN
11.11	Datawarrior	1	0	CC[NH2+]C[Si](C)(C)C	CCNC[Si](C)(C)C	mol1467	CCNC[Si](C)(C)C
7.0	Datawarrior	1	0	CC[NH+](CC)CCBr	CCN(CC)CCBr	mol12480	CCN(CC)CCBr
8.73	Datawarrior	1	0	CC(C)CSCC[NH3+]	CC(C)CSCCN	mol12481	CC(C)CSCCN
10.75	Datawarrior	1	0	C[Si](C)(C)CCC[NH3+]	C[Si](C)(C)CCCN	mol2040	C[Si](C)(C)CCCN
10.6	Datawarrior	1	0	[NH3+]CCCCCCBr	NCCCCCCBr	mol933	NCCCCCCBr
11.01	Datawarrior	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
7.72	Datawarrior	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
9.07	Datawarrior	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
13.5	Datawarrior	-2	-3	[O-][N+]([O-])=C([CH-]O)CO,[O-]CC([CH-]O)=[N+]([O-])O,[O-][CH-]C(C[O-])=[N+](O)O,[O-][N+](O)=C([CH-]O)[CH-]O,[O-]CC(CO)=[N+]([O-])[O-],[O-]CC(C[O-])=[N+]([O-])O,[O-][CH-]C([CH-]O)=[N+](O)O,[O-][CH-]C(CO)=[N+]([O-])O	[O-][CH-]C(CO)=[N+]([O-])[O-],[O-][CH-]C(C[O-])=[N+]([O-])O,[O-]CC(C[O-])=[N+]([O-])[O-],[O-][CH-]C([CH-]O)=[N+]([O-])O,[O-][N+]([O-])=C([CH-]O)[CH-]O,[O-]CC([CH-]O)=[N+]([O-])[O-],[O-][CH-]C([CH-][O-])=[N+](O)O	mol12484	[O-][N+]([O-])=C(CO)CO
10.03	Datawarrior	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
2.31	Datawarrior	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.19	Datawarrior	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
9.58	Datawarrior	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
2.41	Datawarrior	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
2.32	Datawarrior	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
9.66	Datawarrior	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
9.38	Datawarrior	0	-1	CCC(=NO)C(C)=O	CCC(=N[O-])C(C)=O	mol9428	CCC(=NO)C(C)=O
8.81	Datawarrior	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
9.59	Datawarrior	0	-1	CC(C)(C)C(=O)NO	CC(C)(C)C(=O)N[O-]	mol12486	CC(C)(C)C(=O)NO
7.8	Datawarrior	1	0	CCOC(=O)[C@@H](C)[NH3+]	CCOC(=O)[C@@H](C)N	mol12487	CCOC(=O)C(C)N
8.8	Datawarrior	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
8.51	Datawarrior	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
9.13	Datawarrior	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
3.95	Datawarrior	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
4.5	Datawarrior	0	-1	CCCC/C=[N+](\[O-])O	CCCCC=[N+]([O-])[O-]	mol12489	CCCC/C=[N+](\[O-])O
2.35	Datawarrior	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
10.06	Datawarrior	0	-1	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	CC(C)NCC(=O)[O-]	mol5379	CC(C)NCC(=O)O
2.22	Datawarrior	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
10.22	Datawarrior	0	-1	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	CCN[C@@H](C)C(=O)[O-]	mol12490	CCNC(C)C(=O)O
2.2	Datawarrior	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
10.75	Datawarrior	0	-1	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	CNC(C)(C)C(=O)[O-]	mol12491	CNC(C)(C)C(=O)O
9.98	Datawarrior	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
9.86	Datawarrior	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol12492	CCCC(N)C(=O)O
10.78	Datawarrior	0	-1	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	CNCCCC(=O)[O-]	mol12493	CNCCCC(=O)O
4.03	Datawarrior	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
10.43	Datawarrior	0	-1	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	C[C@H](N)CCC(=O)[O-]	mol5298	CC(N)CCC(=O)O
4.13	Datawarrior	1	0	C[C@H]([NH3+])CCC(=O)O	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	mol5298	CC(N)CCC(=O)O
10.6	Datawarrior	0	-1	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	CCNCCC(=O)[O-]	mol12494	CCNCCC(=O)O
3.61	Datawarrior	1	0	CC[NH2+]CCC(=O)O	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	mol12494	CCNCCC(=O)O
9.85	Datawarrior	0	-1	CN(C)CCC(=O)O,C[NH+](C)CCC(=O)[O-]	CN(C)CCC(=O)[O-]	mol5347	CN(C)CCC(=O)O
9.95	Datawarrior	0	-1	[NH3+]CC/C=C/C(=O)[O-],NCC/C=C/C(=O)O	NCC/C=C/C(=O)[O-]	mol12495	NCC/C=C/C(=O)O
3.83	Datawarrior	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
10.78	Datawarrior	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.26	Datawarrior	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
6.33	Datawarrior	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
6.5	Datawarrior	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
6.79	Datawarrior	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
6.53	Datawarrior	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
10.2	Datawarrior	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
9.75	Datawarrior	1	0	C[C@H](CO)C[NH+](C)C	C[C@H](CO)CN(C)C	mol12501	CC(CO)CN(C)C
8.95	Datawarrior	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
9.36	Datawarrior	1	0	COCCC[NH+](C)C	COCCCN(C)C	mol214	COCCCN(C)C
10.11	Datawarrior	1	0	CC(C)(C)[NH2+]CCO	CC(C)(C)NCCO	mol12502	CC(C)(C)NCCO
9.84	Datawarrior	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
8.4	Datawarrior	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
7.08	Datawarrior	1	0	CCCC(=[NH2+])OCC	CCCC(=N)OCC	mol12504	CCCC(=N)OCC
10.62	Datawarrior	1	0	[NH3+]CCCCCCO	NCCCCCCO	mol2383	NCCCCCCO
5.13	Datawarrior	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol12505	CC[N+](O)(CC)CC
2.85	Datawarrior	0	-1	COCCNC(=S)S	COCCNC(=S)[S-]	mol12506	COCCNC(=S)S
11.56	Datawarrior	0	-1	CNC(=S)OC(C)C	C[N-]C(=S)OC(C)C	mol9510	CNC(=S)OC(C)C
0.67	Datawarrior	1	0	CCCCNC(O)=[SH+]	CCCCNC(O)=S	mol12507	CCCCNC(O)=S
0.38	Datawarrior	1	0	CC(C)CNC(O)=[SH+]	CC(C)CNC(O)=S	mol12508	CC(C)CNC(O)=S
7.5	Datawarrior	1	0	C[NH+](CCO)CCCl	CN(CCO)CCCl	mol866	CN(CCO)CCCl
6.81	Datawarrior	0	-1	CC(=O)NOC(C)=O	CC(=O)[N-]OC(C)=O	mol12509	CC(=O)NOC(C)=O
9.16	Datawarrior	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
5.15	Datawarrior	0	-1	CC(=O)[C@@H](C)[N+](=O)[O-]	CC(=O)[C-](C)[N+](=O)[O-],[CH2-]C(=O)[C@@H](C)[N+](=O)[O-]	mol12510	CC(=O)C(C)[N+](=O)[O-]
13.6	Datawarrior	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
10.24	Datawarrior	1	0	CNCCNCC[NH3+],C[NH2+]CCNCCN,CNCC[NH2+]CCN	CNCCNCCN	mol12511	CNCCNCCN
4.64	Datawarrior	3	2	C[NH2+]CC[NH2+]CC[NH3+]	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	mol12511	CNCCNCCN
9.57	Datawarrior	2	1	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	CNCCNCC[NH3+],C[NH2+]CCNCCN,CNCC[NH2+]CCN	mol12511	CNCCNCCN
13.9	Datawarrior	1	0	CNC(=[NH+]C)N(C)C	CN=C(NC)N(C)C	mol5792	CN=C(NC)N(C)C
5.12	Datawarrior	0	-1	N#CC(=NO)C(N)=O	N#CC(=N[O-])C(N)=O	mol12512	N#CC(=NO)C(N)=O
9.6	Datawarrior	1	0	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	C[NH2+]CCC(=N)N[O-],CNCCC(=N)NO,CNCCC(=[NH2+])N[O-]	mol5847	CNCCC(=N)NO
3.6	Datawarrior	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
9.15	Datawarrior	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
3.75	Datawarrior	2	1	C[C@H]([NH3+])CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	mol5870	CC(N)CC(N)=NO
9.15	Datawarrior	1	0	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=N[O-],C[C@@H](CN)C(N)=NO	mol12513	CC(CN)C(N)=NO
3.65	Datawarrior	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
1.34	Datawarrior	0	-1	CC(=O)[C@@H]1C(=O)OC(=O)C=C1C	[CH2-]C(=O)[C@@H]1C(=O)OC(=O)C=C1C,CC(=O)[c-]1c(C)cc(=O)oc1=O	mol12514	CC(=O)C1C(=O)OC(=O)C=C1C
2.85	Datawarrior	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
3.67	Datawarrior	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
7.22	Datawarrior	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
3.7	Datawarrior	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
4.78	Datawarrior	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.95	Datawarrior	0	-1	O=C(O)CCCC1CCCCC1	O=C([O-])CCCC1CCCCC1	mol12516	O=C(O)CCCC1CCCCC1
3.44	Datawarrior	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
4.44	Datawarrior	0	-1	Cc1cccc(/C=C/C(=O)O)c1	Cc1cccc(/C=C/C(=O)[O-])c1	mol2101	Cc1cccc(/C=C/C(=O)O)c1
4.56	Datawarrior	0	-1	Cc1ccc(/C=C/C(=O)O)cc1	Cc1ccc(/C=C/C(=O)[O-])cc1	mol1179	Cc1ccc(/C=C/C(=O)O)cc1
4.74	Datawarrior	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.5	Datawarrior	0	-1	Cc1ccccc1/C=C/C(=O)O	Cc1ccccc1/C=C/C(=O)[O-]	mol1172	Cc1ccccc1/C=C/C(=O)O
4.31	Datawarrior	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
3.64	Datawarrior	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
4.59	Datawarrior	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	mol12517	CC1CCCC(C(C)C(=O)O)C1
4.27	Datawarrior	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
11.56	Datawarrior	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
8.69	Datawarrior	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
10.0	Datawarrior	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
11.3	Datawarrior	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.79	Datawarrior	-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
10.23	Datawarrior	0	-1	CCCCOc1ccc(O)cc1	CCCCOc1ccc([O-])cc1	mol12520	CCCCOc1ccc(O)cc1
3.77	Datawarrior	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
4.82	Datawarrior	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
3.52	Datawarrior	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.57	Datawarrior	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.78	Datawarrior	0	-1	Cc1cccc([Se]CC(=O)O)c1	Cc1cccc([Se]CC(=O)[O-])c1	mol11015	Cc1cccc([Se]CC(=O)O)c1
3.86	Datawarrior	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.3	Datawarrior	0	-1	O=C(O)C(I)=Cc1ccccc1	O=C([O-])C(I)=Cc1ccccc1	mol12523	O=C(O)C(I)=Cc1ccccc1
2.24	Datawarrior	0	-1	O=C(O)C(I)=Cc1ccccc1	O=C([O-])C(I)=Cc1ccccc1	mol12523	O=C(O)C(I)=Cc1ccccc1
4.65	Datawarrior	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
3.71	Datawarrior	0	-1	O=C(O)/C=C\c1cccc(Cl)c1	O=C([O-])/C=C\c1cccc(Cl)c1	mol12524	O=C(O)/C=C\c1cccc(Cl)c1
2.05	Datawarrior	0	-1	O=[S@](O)CCCc1ccccc1	O=[S@]([O-])CCCc1ccccc1	mol11061	O=S(O)CCCc1ccccc1
4.95	Datawarrior	0	-1	O=C(O)/C=C\SC1CCCCC1	O=C([O-])/C=C\SC1CCCCC1	mol12525	O=C(O)/C=C\SC1CCCCC1
4.7	Datawarrior	0	-1	O=C(O)/C=C/SC1CCCCC1	O=C([O-])/C=C/SC1CCCCC1	mol12526	O=C(O)/C=C/SC1CCCCC1
2.11	Datawarrior	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
3.46	Datawarrior	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.79	Datawarrior	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.4	Datawarrior	0	-1	O=C(O)/C=C(\I)c1ccccc1	O=C([O-])/C=C(\I)c1ccccc1	mol12528	O=C(O)/C=C(\I)c1ccccc1
3.73	Datawarrior	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
3.4	Datawarrior	0	-1	C=C(SC1CCCCC1)C(=O)O	C=C(SC1CCCCC1)C(=O)[O-]	mol12529	C=C(SC1CCCCC1)C(=O)O
2.26	Datawarrior	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	mol12530	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1
3.82	Datawarrior	-1	-2	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	mol12530	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1
2.26	Datawarrior	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	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
4.5	Datawarrior	-1	-2	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	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
4.16	Datawarrior	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
11.33	Datawarrior	-2	-3	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-])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	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
4.13	Datawarrior	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	mol12533	O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
11.61	Datawarrior	-2	-3	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-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)C[O-])C([O-])=C1[O-]	mol12533	O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
10.71	Datawarrior	0	-1	CC(C)(C)Cc1ccc(O)cc1	CC(C)(C)Cc1ccc([O-])cc1	mol12534	CC(C)(C)Cc1ccc(O)cc1
10.79	Datawarrior	0	-1	Cc1cc(O)c(C(C)C)cc1C	Cc1cc([O-])c(C(C)C)cc1C	mol11529	Cc1cc(O)c(C(C)C)cc1C
10.77	Datawarrior	0	-1	CCc1cc(C(C)C)ccc1O	CCc1cc(C(C)C)ccc1[O-]	mol11530	CCc1cc(C(C)C)ccc1O
10.76	Datawarrior	0	-1	Cc1cc(C)c(C(C)C)cc1O	Cc1cc(C)c(C(C)C)cc1[O-]	mol11526	Cc1cc(C)c(C(C)C)cc1O
10.69	Datawarrior	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
10.61	Datawarrior	0	-1	CCc1ccc(C(C)C)cc1O	CCc1ccc(C(C)C)cc1[O-]	mol11531	CCc1ccc(C(C)C)cc1O
10.82	Datawarrior	0	-1	CCc1ccc(O)c(C(C)C)c1	CCc1ccc([O-])c(C(C)C)c1	mol11532	CCc1ccc(O)c(C(C)C)c1
11.18	Datawarrior	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
10.9	Datawarrior	0	-1	Cc1cc(C(C)C)cc(C)c1O	Cc1cc(C(C)C)cc(C)c1[O-]	mol11528	Cc1cc(C(C)C)cc(C)c1O
8.1	Datawarrior	0	-1	CCCc1cc(Cl)cc(Cl)c1O	CCCc1cc(Cl)cc(Cl)c1[O-]	mol12535	CCCc1cc(Cl)cc(Cl)c1O
9.98	Datawarrior	0	-1	Cc1cc(O)c(C(C)C)cc1Cl	Cc1cc([O-])c(C(C)C)cc1Cl	mol11384	Cc1cc(O)c(C(C)C)cc1Cl
7.65	Datawarrior	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
6.16	Datawarrior	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
5.01	Datawarrior	0	-1	CC(=O)c1ccc(O)c(=O)cc1	CC(=O)c1ccc([O-])c(=O)cc1	mol12542	CC(=O)c1ccc(O)c(=O)cc1
4.84	Datawarrior	0	-1	C[C@H]1C(=O)O[C@@H](C(C)(C)C)C1=O	C[C@H]1C(=O)O[C-](C(C)(C)C)C1=O,C[C-]1C(=O)O[C@@H](C(C)(C)C)C1=O	mol12543	CC1C(=O)OC(C(C)(C)C)C1=O
4.56	Datawarrior	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
9.63	Datawarrior	-1	-2	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	O=C([O-])/C=C/c1ccccc1[O-]	mol1274	O=C(O)/C=C/c1ccccc1O
4.13	Datawarrior	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
4.17	Datawarrior	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.23	Datawarrior	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
3.18	Datawarrior	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.15	Datawarrior	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.17	Datawarrior	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.53	Datawarrior	0	-1	C[C@@](O)(C(=O)O)c1ccccc1	C[C@@](O)(C(=O)[O-])c1ccccc1	mol12548	CC(O)(C(=O)O)c1ccccc1
2.68	Datawarrior	0	-1	O=C(O)C(=O)Cc1ccccc1	O=C([O-])C(=O)Cc1ccccc1	mol12549	O=C(O)C(=O)Cc1ccccc1
1.52	Datawarrior	0	-1	Cc1ccc(C(=O)C(=O)O)cc1	Cc1ccc(C(=O)C(=O)[O-])cc1	mol12550	Cc1ccc(C(=O)C(=O)O)cc1
9.05	Datawarrior	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
4.4	Datawarrior	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
4.36	Datawarrior	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
3.84	Datawarrior	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
4.35	Datawarrior	0	-1	COc1ccc(C(=O)O)cc1C	COc1ccc(C(=O)[O-])cc1C	mol10883	COc1ccc(C(=O)O)cc1C
4.18	Datawarrior	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
3.72	Datawarrior	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.84	Datawarrior	0	-1	COc1ccc(C)c(C(=O)O)c1	COc1ccc(C)c(C(=O)[O-])c1	mol10881	COc1ccc(C)c(C(=O)O)c1
4.54	Datawarrior	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
3.85	Datawarrior	0	-1	COCc1ccccc1C(=O)O	COCc1ccccc1C(=O)[O-]	mol12552	COCc1ccccc1C(=O)O
4.63	Datawarrior	0	-1	CC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C	CC(=O)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	mol12553	CC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C
3.84	Datawarrior	0	-1	COc1c(C)cccc1C(=O)O	COc1c(C)cccc1C(=O)[O-]	mol10875	COc1c(C)cccc1C(=O)O
4.18	Datawarrior	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
3.46	Datawarrior	0	-1	COc1cccc(C)c1C(=O)O	COc1cccc(C)c1C(=O)[O-]	mol10878	COc1cccc(C)c1C(=O)O
4.38	Datawarrior	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
4.64	Datawarrior	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.15	Datawarrior	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.4	Datawarrior	0	-1	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol12554	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
3.72	Datawarrior	0	-1	COc1cccc(C(=O)O)c1C	COc1cccc(C(=O)[O-])c1C	mol10879	COc1cccc(C(=O)O)c1C
3.09	Datawarrior	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
4.4	Datawarrior	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
9.34	Datawarrior	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
4.08	Datawarrior	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
4.64	Datawarrior	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
4.86	Datawarrior	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
9.92	Datawarrior	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
9.9	Datawarrior	0	-1	C[C@@H](O)c1cccc(O)c1CO	C[C@@H](O)c1cccc([O-])c1CO	mol12560	CC(O)c1cccc(O)c1CO
6.2	Datawarrior	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
11.9	Datawarrior	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
3.65	Datawarrior	0	-1	CC1(C)CC(=O)C(C=O)C(=O)C1	CC1(C)[CH-]C(=O)C(C=O)C(=O)C1,CC1(C)CC(=O)[C-](C=O)C(=O)C1	mol12562	CC1(C)CC(=O)C(C=O)C(=O)C1
10.66	Datawarrior	-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
3.8	Datawarrior	0	-1	CC(=O)c1ccc(CC(=O)O)s1	CC(=O)c1ccc(CC(=O)[O-])s1	mol10612	CC(=O)c1ccc(CC(=O)O)s1
9.4	Datawarrior	1	0	N=C(N)Nc1nc(N)nc([NH3+])n1,N=C(N)Nc1nc(N)nc(N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(N)n1,NC(=[NH2+])Nc1nc(N)nc(N)n1	N=C(N)Nc1nc(N)nc(N)n1	mol4272	N=C(N)Nc1nc(N)nc(N)n1
8.04	Datawarrior	1	0	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	NCC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
6.76	Datawarrior	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
4.17	Datawarrior	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
2.0	Datawarrior	1	0	NC(=O)Nc1[nH]c[nH+]c1C(=O)O	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
12.2	Datawarrior	-1	-2	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	NC(=O)Nc1[n-]cnc1C(=O)[O-]	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
4.9	Datawarrior	0	-1	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
6.37	Datawarrior	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	Datawarrior	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
9.44	Datawarrior	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.59	Datawarrior	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.11	Datawarrior	1	0	Cc1cccc(/[NH+]=C/N(C)C)c1	Cc1cccc(/N=C/N(C)C)c1	mol12567	Cc1cccc(/N=C/N(C)C)c1
8.27	Datawarrior	1	0	Cc1ccccc1/[NH+]=C/N(C)C	Cc1ccccc1/N=C/N(C)C	mol12568	Cc1ccccc1/N=C/N(C)C
9.21	Datawarrior	1	0	Cc1ccc(/[NH+]=C/N(C)C)cc1	Cc1ccc(/N=C/N(C)C)cc1	mol12569	Cc1ccc(/N=C/N(C)C)cc1
10.3	Datawarrior	1	0	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	NCCCCCc1ccncc1	mol12570	NCCCCCc1ccncc1
5.99	Datawarrior	2	1	[NH3+]CCCCCc1cc[nH+]cc1	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	mol12570	NCCCCCc1ccncc1
10.34	Datawarrior	1	0	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	NCCCCCc1cccnc1	mol12571	NCCCCCc1cccnc1
5.61	Datawarrior	2	1	[NH3+]CCCCCc1ccc[nH+]c1	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	mol12571	NCCCCCc1cccnc1
10.38	Datawarrior	1	0	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	NCCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
5.7	Datawarrior	2	1	[NH3+]CCCCCc1cccc[nH+]1	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
9.41	Datawarrior	1	0	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	Cc1ccc(CNCCN)cc1	mol3107	Cc1ccc(CNCCN)cc1
6.51	Datawarrior	2	1	Cc1ccc(C[NH2+]CC[NH3+])cc1	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	mol3107	Cc1ccc(CNCCN)cc1
6.85	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1Cl	CN(C)/C=N/c1ccccc1Cl	mol12573	CN(C)/C=N/c1ccccc1Cl
6.71	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1Br	CN(C)/C=N/c1ccccc1Br	mol12574	CN(C)/C=N/c1ccccc1Br
11.78	Datawarrior	0	-1	CN(C)c1cccc(NC=S)c1	CN(C)c1cccc([N-]C=S)c1	mol12575	CN(C)c1cccc(NC=S)c1
11.96	Datawarrior	0	-1	CN(C)c1ccc(NC=S)cc1	CN(C)c1ccc([N-]C=S)cc1	mol12577	CN(C)c1ccc(NC=S)cc1
7.97	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc(Cl)c1	CN(C)/C=N/c1cccc(Cl)c1	mol12578	CN(C)/C=N/c1cccc(Cl)c1
8.08	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc(Br)c1	CN(C)/C=N/c1cccc(Br)c1	mol12579	CN(C)/C=N/c1cccc(Br)c1
3.3	Datawarrior	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1
8.46	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc(Cl)cc1	CN(C)/C=N/c1ccc(Cl)cc1	mol12581	CN(C)/C=N/c1ccc(Cl)cc1
8.1	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc(Br)cc1	CN(C)/C=N/c1ccc(Br)cc1	mol12582	CN(C)/C=N/c1ccc(Br)cc1
-0.56	Datawarrior	1	0	Cn1c[nH+]c(C(=O)O)c1C(=O)O	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
8.0	Datawarrior	-1	-2	Cn1c[nH+]c(C(=O)[O-])c1C(=O)[O-],Cn1cnc(C(=O)O)c1C(=O)[O-],Cn1cnc(C(=O)[O-])c1C(=O)O	Cn1cnc(C(=O)[O-])c1C(=O)[O-]	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
3.9	Datawarrior	0	-1	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	Cn1c[nH+]c(C(=O)[O-])c1C(=O)[O-],Cn1cnc(C(=O)O)c1C(=O)[O-],Cn1cnc(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
-0.88	Datawarrior	1	0	Cn1c[nH+]c(C(=O)O)c1C(=O)O	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
3.93	Datawarrior	0	-1	O=C(O)C[C@@H]1NC(=O)CNC1=O	O=C([O-])C[C@@H]1NC(=O)CNC1=O	mol12584	O=C(O)CC1NC(=O)CNC1=O
3.0	Datawarrior	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-]	mol12585	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O
4.54	Datawarrior	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
7.33	Datawarrior	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
9.05	Datawarrior	0	-1	CCC(=O)c1cc(C(C)=O)n[nH]1	CCC(=O)c1cc(C(C)=O)n[n-]1	mol12586	CCC(=O)c1cc(C(C)=O)n[nH]1
10.1	Datawarrior	0	-1	NC(=O)C(=NO)c1ccccc1	NC(=O)C(=N[O-])c1ccccc1	mol12587	NC(=O)C(=NO)c1ccccc1
9.55	Datawarrior	0	-1	NC(=O)C(=NO)c1ccccc1	NC(=O)C(=N[O-])c1ccccc1	mol12587	NC(=O)C(=NO)c1ccccc1
8.01	Datawarrior	0	-1	NC(=O)/C=C(\[O-])c1ccc[nH+]c1,NC(=O)/C=C(\O)c1cccnc1	NC(=O)/C=C(\[O-])c1cccnc1	mol12588	NC(=O)/C=C(\O)c1cccnc1
8.61	Datawarrior	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
7.36	Datawarrior	0	-1	NC(=O)/C=C(\[O-])c1cc[nH+]cc1,NC(=O)/C=C(\O)c1ccncc1	NC(=O)/C=C(\[O-])c1ccncc1	mol12590	NC(=O)/C=C(\O)c1ccncc1
7.91	Datawarrior	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
8.23	Datawarrior	0	-1	NC(=O)/C=C(\O)c1ccccn1,NC(=O)/C=C(\[O-])c1cccc[nH+]1	NC(=O)/C=C(\[O-])c1ccccn1	mol12592	NC(=O)/C=C(\O)c1ccccn1
8.23	Datawarrior	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
5.3	Datawarrior	1	0	O=N/C(Cc1ccccc1)=[NH+]\O	O=N/C(Cc1ccccc1)=N\O	mol12594	O=N/C(Cc1ccccc1)=N\O
4.25	Datawarrior	1	0	ONC(Cc1ccccc1)=[NH+]O	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	mol12595	ON=C(Cc1ccccc1)NO
10.7	Datawarrior	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
7.75	Datawarrior	1	0	OCCN1CC[NH+](CCO)CC1	OCCN1CCN(CCO)CC1	mol12596	OCCN1CCN(CCO)CC1
7.31	Datawarrior	1	0	CCOC(=O)N1CC[NH+](C)CC1	CCOC(=O)N1CCN(C)CC1	mol1333	CCOC(=O)N1CCN(C)CC1
1.69	Datawarrior	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1cccnc1)C(=O)O,N[C@@H](Cc1ccc[nH+]c1)C(=O)O,[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.26	Datawarrior	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
2.58	Datawarrior	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
0.69	Datawarrior	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
0.98	Datawarrior	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
9.42	Datawarrior	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
2.56	Datawarrior	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-]
2.94	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1,N[C@H](CC(=O)O)c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1
1.3	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1,N[C@H](CC(=O)O)c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1
9.22	Datawarrior	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
9.22	Datawarrior	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
2.08	Datawarrior	2	1	Cc1cc(C(N)=[OH+])cc(C)[n+]1O	Cc1cc(C(N)=O)cc(C)[n+]1O	mol12601	Cc1cc(C(N)=O)cc(C)[n+]1O
8.02	Datawarrior	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
3.38	Datawarrior	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
10.32	Datawarrior	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
-2.98	Datawarrior	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
10.14	Datawarrior	0	-1	NCc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(CN)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
8.55	Datawarrior	1	0	NCc1cccc(S([NH3+])(=O)=O)c1,NS(=O)(=O)c1cccc(C[NH3+])c1	NCc1cccc(S(N)(=O)=O)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
8.84	Datawarrior	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
10.15	Datawarrior	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.35	Datawarrior	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
10.11	Datawarrior	0	-1	NCc1ccccc1S(N)(=O)=O	[NH-]S(=O)(=O)c1ccccc1CN	mol1171	NCc1ccccc1S(N)(=O)=O
8.53	Datawarrior	1	0	NS(=O)(=O)c1ccccc1C[NH3+],NCc1ccccc1S([NH3+])(=O)=O	NCc1ccccc1S(N)(=O)=O	mol1171	NCc1ccccc1S(N)(=O)=O
8.19	Datawarrior	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
10.3	Datawarrior	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
10.11	Datawarrior	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
11.84	Datawarrior	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
8.34	Datawarrior	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
2.47	Datawarrior	1	0	CSc1ccc([NH3+])cc1[N+](=O)[O-]	CSc1ccc(N)cc1[N+](=O)[O-]	mol1710	CSc1ccc(N)cc1[N+](=O)[O-]
-0.28	Datawarrior	1	0	CSc1ccc([NH3+])c([N+](=O)[O-])c1	CSc1ccc(N)c([N+](=O)[O-])c1	mol1709	CSc1ccc(N)c([N+](=O)[O-])c1
11.02	Datawarrior	0	-1	CN(C)/C=[NH+]/c1ccccc1[O-],CN(C)/C=N/c1ccccc1O	CN(C)/C=N/c1ccccc1[O-]	mol12609	CN(C)/C=N/c1ccccc1O
7.41	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1O	CN(C)/C=[NH+]/c1ccccc1[O-],CN(C)/C=N/c1ccccc1O	mol12609	CN(C)/C=N/c1ccccc1O
7.33	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.26	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
9.13	Datawarrior	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
5.33	Datawarrior	1	0	NC(=O)CCCc1ccc[nH+]c1	NC(=O)CCCc1cccnc1	mol12611	NC(=O)CCCc1cccnc1
7.81	Datawarrior	1	0	Cc1ccccc1NC(=O)C[NH3+]	Cc1ccccc1NC(=O)CN	mol12612	Cc1ccccc1NC(=O)CN
5.64	Datawarrior	1	0	NC(=O)CCCc1cc[nH+]cc1	NC(=O)CCCc1ccncc1	mol12613	NC(=O)CCCc1ccncc1
3.8	Datawarrior	1	0	CC(C)(C)CC(=O)n1cc[nH+]c1	CC(C)(C)CC(=O)n1ccnc1	mol12614	CC(C)(C)CC(=O)n1ccnc1
5.48	Datawarrior	1	0	NC(=O)CCCc1cccc[nH+]1	NC(=O)CCCc1ccccn1	mol12615	NC(=O)CCCc1ccccn1
10.23	Datawarrior	0	-1	CN(C)/C=N/c1cccc(O)c1,CN(C)/C=[NH+]/c1cccc([O-])c1	CN(C)/C=N/c1cccc([O-])c1	mol12616	CN(C)/C=N/c1cccc(O)c1
7.88	Datawarrior	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
11.34	Datawarrior	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
9.7	Datawarrior	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
7.0	Datawarrior	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
9.54	Datawarrior	1	0	COc1cc(CN)c(C)cc1[NH3+],COc1cc(C[NH3+])c(C)cc1N	COc1cc(CN)c(C)cc1N	mol12619	COc1cc(CN)c(C)cc1N
4.26	Datawarrior	2	1	COc1cc(C[NH3+])c(C)cc1[NH3+]	COc1cc(CN)c(C)cc1[NH3+],COc1cc(C[NH3+])c(C)cc1N	mol12619	COc1cc(CN)c(C)cc1N
10.54	Datawarrior	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
8.28	Datawarrior	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
7.26	Datawarrior	-1	-2	O=c1cc(S(=O)(=O)O)[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[nH]1,O=c1cc(S(=O)(=O)O)[n-]c(=O)[nH]1	O=c1cc(S(=O)(=O)O)[n-]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[n-]c(=O)[nH]1	mol9266	O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1
10.03	Datawarrior	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
10.74	Datawarrior	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
10.15	Datawarrior	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
10.74	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.06	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1/C=N/O	O=[N+]([O-])c1ccccc1/C=N/[O-]	mol12626	O=[N+]([O-])c1ccccc1/C=N/O
-0.33	Datawarrior	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1	O=[N+]([O-])c1ccc(NCO)cc1	mol12627	O=[N+]([O-])c1ccc(NCO)cc1
3.96	Datawarrior	1	0	[NH3+]OCc1ccc([N+](=O)[O-])cc1	NOCc1ccc([N+](=O)[O-])cc1	mol12628	NOCc1ccc([N+](=O)[O-])cc1
8.49	Datawarrior	0	-1	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol12629	NCC(=O)N1CCCC1C(=O)O
2.95	Datawarrior	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
5.94	Datawarrior	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
3.22	Datawarrior	0	-1	Cn1nc([N+](=O)[O-])nc1NN=O	Cn1nc([N+](=O)[O-])nc1[N-]N=O	mol12631	Cn1nc([N+](=O)[O-])nc1NN=O
10.51	Datawarrior	1	0	[NH3+]CCCCCc1ccccc1	NCCCCCc1ccccc1	mol2085	NCCCCCc1ccccc1
9.99	Datawarrior	1	0	C[C@@H]([NH3+])CCCc1ccccc1	C[C@@H](N)CCCc1ccccc1	mol3428	CC(N)CCCc1ccccc1
9.46	Datawarrior	1	0	CCCC[NH2+]Cc1ccccc1	CCCCNCc1ccccc1	mol12632	CCCCNCc1ccccc1
9.98	Datawarrior	1	0	CCC[NH2+]Cc1ccc(C)cc1	CCCNCc1ccc(C)cc1	mol12633	CCCNCc1ccc(C)cc1
5.2	Datawarrior	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
4.17	Datawarrior	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
10.76	Datawarrior	1	0	C[NH2+]CCCCc1ccccc1	CNCCCCc1ccccc1	mol1155	CNCCCCc1ccccc1
6.39	Datawarrior	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.03	Datawarrior	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
5.2	Datawarrior	1	0	CC(C)C[NH+](C)c1ccccc1	CC(C)CN(C)c1ccccc1	mol1058	CC(C)CN(C)c1ccccc1
4.88	Datawarrior	1	0	C=CC(C)(C)[NH2+]c1ccccc1	C=CC(C)(C)Nc1ccccc1	mol12635	C=CC(C)(C)Nc1ccccc1
6.55	Datawarrior	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
4.26	Datawarrior	1	0	C#CC(C)(C)[NH2+]c1ccccc1	C#CC(C)(C)Nc1ccccc1	mol12636	C#CC(C)(C)Nc1ccccc1
7.3	Datawarrior	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
6.49	Datawarrior	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
11.2	Datawarrior	1	0	CCC(C)(C)[NH2+]C1CCCCC1	CCC(C)(C)NC1CCCCC1	mol12638	CCC(C)(C)NC1CCCCC1
9.44	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.4	Datawarrior	1	0	C[C@H](Cc1ccccc1)[NH+](C)C	C[C@H](Cc1ccccc1)N(C)C	mol3459	CC(Cc1ccccc1)N(C)C
7.18	Datawarrior	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.18	Datawarrior	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.5	Datawarrior	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
4.19	Datawarrior	1	0	CSCc1cccc(CSC)[nH+]1	CSCc1cccc(CSC)n1	mol12639	CSCc1cccc(CSC)n1
4.36	Datawarrior	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
5.3	Datawarrior	1	0	C[Si](C)(C)C[NH2+]c1ccccc1	C[Si](C)(C)CNc1ccccc1	mol2415	C[Si](C)(C)CNc1ccccc1
10.96	Datawarrior	1	0	C[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(C)CNC1CCCCC1	mol965	C[Si](C)(C)CNC1CCCCC1
8.11	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
10.28	Datawarrior	0	-1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	[S-]CCNCCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.85	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
8.1	Datawarrior	1	0	CCCSC(=[NH2+])c1ccccc1	CCCSC(=N)c1ccccc1	mol12641	CCCSC(=N)c1ccccc1
8.04	Datawarrior	1	0	CC(C)SC(=[NH2+])c1ccccc1	CC(C)SC(=N)c1ccccc1	mol12642	CC(C)SC(=N)c1ccccc1
9.92	Datawarrior	-1	-2	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	O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])N1	mol12643	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1
6.83	Datawarrior	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
3.47	Datawarrior	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
3.43	Datawarrior	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
7.39	Datawarrior	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
6.74	Datawarrior	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
8.68	Datawarrior	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
2.23	Datawarrior	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.3	Datawarrior	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
2.5	Datawarrior	0	-1	CC(=O)N1C[S@@+]([O-])C[C@@H]1C(=O)O	CC(=O)N1C[S@@+]([O-])C[C@@H]1C(=O)[O-]	mol12645	CC(=O)N1C[S+]([O-])CC1C(=O)O
1.21	Datawarrior	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
4.07	Datawarrior	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
1.86	Datawarrior	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
4.0	Datawarrior	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
6.16	Datawarrior	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
3.71	Datawarrior	1	0	COC(=O)Cc1ccccc1[NH3+]	COC(=O)Cc1ccccc1N	mol12652	COC(=O)Cc1ccccc1N
4.59	Datawarrior	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
3.43	Datawarrior	1	0	COCc1cccc(COC)[nH+]1	COCc1cccc(COC)n1	mol12654	COCc1cccc(COC)n1
8.85	Datawarrior	0	-1	CC(=O)C(=NO)c1ccccc1	CC(=O)C(=N[O-])c1ccccc1	mol12655	CC(=O)C(=NO)c1ccccc1
8.52	Datawarrior	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
8.5	Datawarrior	0	-1	Cc1ccc(C(=O)N(C)O)cc1	Cc1ccc(C(=O)N(C)[O-])cc1	mol12657	Cc1ccc(C(=O)N(C)O)cc1
8.69	Datawarrior	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	mol12658	C[C@H](N)[C@H](O)c1ccc(O)cc1
9.84	Datawarrior	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.77	Datawarrior	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
10.61	Datawarrior	0	-1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	CNCCc1ccc([O-])c(O)c1,CNCCc1ccc(O)c([O-])c1,C[NH2+]CCc1ccc([O-])c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.84	Datawarrior	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
1.77	Datawarrior	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
2.37	Datawarrior	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
0.99	Datawarrior	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.7	Datawarrior	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
9.25	Datawarrior	0	-1	CC(=NO)C(=O)c1ccccc1	CC(=N[O-])C(=O)c1ccccc1	mol10980	CC(=NO)C(=O)c1ccccc1
8.01	Datawarrior	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
4.96	Datawarrior	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
2.57	Datawarrior	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
2.58	Datawarrior	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
4.09	Datawarrior	0	-1	N#CCc1ccc(C(=O)O)cc1	N#CCc1ccc(C(=O)[O-])cc1	mol12662	N#CCc1ccc(C(=O)O)cc1
9.02	Datawarrior	1	0	COc1ccc([C@@H](O)C[NH3+])cc1	COc1ccc([C@@H](O)CN)cc1	mol12663	COc1ccc(C(O)CN)cc1
9.41	Datawarrior	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
9.39	Datawarrior	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
4.25	Datawarrior	1	0	CCOC(=O)Cc1cccc[nH+]1	CCOC(=O)Cc1ccccn1	mol12664	CCOC(=O)Cc1ccccn1
2.3	Datawarrior	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
2.21	Datawarrior	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
9.17	Datawarrior	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
9.14	Datawarrior	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
9.64	Datawarrior	0	-1	C[C@H]1CCCCC1=[NH+]CC(=O)[O-],C[C@H]1CCCCC1=NCC(=O)O	C[C@H]1CCCCC1=NCC(=O)[O-]	mol12666	CC1CCCCC1=NCC(=O)O
9.0	Datawarrior	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
8.46	Datawarrior	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.4	Datawarrior	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
7.7	Datawarrior	0	-1	C[NH2+]CC(=O)c1ccc([O-])cc1,CNCC(=O)c1ccc(O)cc1	CNCC(=O)c1ccc([O-])cc1	mol12668	CNCC(=O)c1ccc(O)cc1
3.43	Datawarrior	1	0	C[N+]1(CCC(=O)O)CCCCC1	C[N+]1(CCC(=O)[O-])CCCCC1	mol12669	C[N+]1(CCC(=O)O)CCCCC1
9.62	Datawarrior	0	-1	Cc1ccc(S(N)(=O)=O)cc1C	Cc1ccc(S([NH-])(=O)=O)cc1C	mol12670	Cc1ccc(S(N)(=O)=O)cc1C
8.94	Datawarrior	0	-1	NS(=O)(=O)c1ccc(Cl)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol12673	NS(=O)(=O)c1ccc(Cl)c(Cl)c1
11.22	Datawarrior	0	-1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	Cc1ccc([O-])c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.68	Datawarrior	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
4.29	Datawarrior	1	0	COCC[NH2+]c1cccc(C)c1	COCCNc1cccc(C)c1	mol12674	COCCNc1cccc(C)c1
4.64	Datawarrior	1	0	COCC[NH2+]c1ccc(C)cc1	COCCNc1ccc(C)cc1	mol12675	COCCNc1ccc(C)cc1
4.81	Datawarrior	1	0	COCC[NH+](C)c1ccccc1	COCCN(C)c1ccccc1	mol12676	COCCN(C)c1ccccc1
9.14	Datawarrior	1	0	C[C@H]([NH3+])CCc1ccc(O)cc1	C[C@H](N)CCc1ccc(O)cc1,C[C@H]([NH3+])CCc1ccc([O-])cc1	mol3412	CC(N)CCc1ccc(O)cc1
9.53	Datawarrior	1	0	COc1ccc(C[C@H](C)[NH3+])cc1	COc1ccc(C[C@H](C)N)cc1	mol3433	COc1ccc(CC(C)N)cc1
9.96	Datawarrior	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
9.46	Datawarrior	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.61	Datawarrior	1	0	C[NH2+][C@H](C)[C@H](O)c1ccccc1	CN[C@H](C)[C@H](O)c1ccccc1	mol12677	CN[C@H](C)[C@H](O)c1ccccc1
5.72	Datawarrior	1	0	OCCCCCc1ccc[nH+]c1	OCCCCCc1cccnc1	mol12678	OCCCCCc1cccnc1
9.8	Datawarrior	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.46	Datawarrior	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.0	Datawarrior	1	0	C[NH2+]CCC(=O)c1ccccc1	CNCCC(=O)c1ccccc1	mol12679	CNCCC(=O)c1ccccc1
8.78	Datawarrior	1	0	C[NH+](C)Cc1ccccc1CO	CN(C)Cc1ccccc1CO	mol12680	CN(C)Cc1ccccc1CO
11.1	Datawarrior	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
8.18	Datawarrior	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
4.04	Datawarrior	1	0	CCOCC[NH2+]c1ccccc1	CCOCCNc1ccccc1	mol12681	CCOCCNc1ccccc1
6.04	Datawarrior	1	0	OCCCCCc1cc[nH+]cc1	OCCCCCc1ccncc1	mol12682	OCCCCCc1ccncc1
5.93	Datawarrior	1	0	OCCCCCc1cccc[nH+]1	OCCCCCc1ccccn1	mol12683	OCCCCCc1ccccn1
8.34	Datawarrior	1	0	Cc1cc(O)ccc1[N+](C)(C)C	Cc1cc([O-])ccc1[N+](C)(C)C	mol11473	Cc1cc(O)ccc1[N+](C)(C)C
8.75	Datawarrior	1	0	C[N+](C)(C)Cc1ccc(O)cc1	C[N+](C)(C)Cc1ccc([O-])cc1	mol11477	C[N+](C)(C)Cc1ccc(O)cc1
8.2	Datawarrior	1	0	Cc1ccc([N+](C)(C)C)cc1O	Cc1ccc([N+](C)(C)C)cc1[O-]	mol12684	Cc1ccc([N+](C)(C)C)cc1O
8.89	Datawarrior	1	0	C[N+](C)(C)Cc1cccc(O)c1	C[N+](C)(C)Cc1cccc([O-])c1	mol11476	C[N+](C)(C)Cc1cccc(O)c1
8.71	Datawarrior	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.2	Datawarrior	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
8.28	Datawarrior	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
4.53	Datawarrior	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
9.24	Datawarrior	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	Datawarrior	1	0	C[NH+](C)CCc1ccccc1O	CN(C)CCc1ccccc1O,C[NH+](C)CCc1ccccc1[O-]	mol11404	CN(C)CCc1ccccc1O
8.89	Datawarrior	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
11.96	Datawarrior	0	-1	COc1ccc(NC(C)=S)cc1	COc1ccc([N-]C(C)=S)cc1	mol12688	COc1ccc(NC(C)=S)cc1
5.3	Datawarrior	1	0	COc1ccc([NH2+]CCS)cc1	COc1ccc([NH2+]CC[S-])cc1,COc1ccc(NCCS)cc1	mol12689	COc1ccc(NCCS)cc1
5.18	Datawarrior	1	0	COc1cccc([NH2+]CCS)c1	COc1cccc([NH2+]CC[S-])c1,COc1cccc(NCCS)c1	mol12690	COc1cccc(NCCS)c1
3.3	Datawarrior	1	0	COCC[NH2+]c1ccc(Cl)cc1	COCCNc1ccc(Cl)cc1	mol12691	COCCNc1ccc(Cl)cc1
10.97	Datawarrior	0	-1	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	CN(C)Cc1cc(Cl)ccc1[O-]	mol11134	CN(C)Cc1cc(Cl)ccc1O
8.02	Datawarrior	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
8.12	Datawarrior	1	0	C[NH+](C)Cc1cc(F)ccc1O	CN(C)Cc1cc(F)ccc1O,C[NH+](C)Cc1cc(F)ccc1[O-]	mol12692	CN(C)Cc1cc(F)ccc1O
10.71	Datawarrior	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
7.58	Datawarrior	1	0	C[NH+](C)Cc1cc(Br)ccc1O	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
5.4	Datawarrior	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
8.9	Datawarrior	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
3.75	Datawarrior	0	-1	NC(=O)c1ccccc1C(=O)O	NC(=O)c1ccccc1C(=O)[O-]	mol12695	NC(=O)c1ccccc1C(=O)O
8.98	Datawarrior	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
4.96	Datawarrior	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
8.35	Datawarrior	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
9.72	Datawarrior	-1	-2	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	CC(=N[O-])c1ccc([O-])cc1O,CC(=N[O-])c1ccc(O)cc1[O-],CC(=NO)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
2.85	Datawarrior	1	0	C[C@H]1CC(C(=O)O)=[N+](O)C1(C)C	C[C@H]1CC(C(=O)O)=[N+]([O-])C1(C)C,C[C@H]1CC(C(=O)[O-])=[N+](O)C1(C)C	mol12697	CC1CC(C(=O)O)=[N+]([O-])C1(C)C
9.05	Datawarrior	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
7.98	Datawarrior	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
5.19	Datawarrior	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
7.98	Datawarrior	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
7.22	Datawarrior	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
8.25	Datawarrior	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-]
-0.01	Datawarrior	1	0	Cc1cc(C(=O)O)cc(C)[n+]1O	Cc1cc(C(=O)O)cc(C)[n+]1[O-],Cc1cc(C(=O)[O-])cc(C)[n+]1O	mol12702	Cc1cc(C(=O)O)cc(C)[n+]1O
10.95	Datawarrior	-1	-2	O=C([O-])C(=NO)c1ccccc1,O=C(O)C(=N[O-])c1ccccc1	O=C([O-])C(=N[O-])c1ccccc1	mol12703	O=C(O)C(=NO)c1ccccc1
11.63	Datawarrior	-1	-2	O=C([O-])C(=NO)c1ccccc1,O=C(O)C(=N[O-])c1ccccc1	O=C([O-])C(=N[O-])c1ccccc1	mol12703	O=C(O)C(=NO)c1ccccc1
5.57	Datawarrior	0	-1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	O=C([O-])C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
1.79	Datawarrior	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
3.7	Datawarrior	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
3.7	Datawarrior	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
10.23	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)ccc1[Se]O	O=[N+]([O-])c1cc(Cl)ccc1[Se][O-]	mol12704	O=[N+]([O-])c1cc(Cl)ccc1[Se]O
3.7	Datawarrior	0	-1	CCC(=O)c1[nH+]c(C(=O)[O-])cs1,CCC(=O)c1nc(C(=O)O)cs1	CCC(=O)c1nc(C(=O)[O-])cs1	mol12705	CCC(=O)c1nc(C(=O)O)cs1
9.93	Datawarrior	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
9.39	Datawarrior	0	-1	COc1cccc(S(N)(=O)=O)c1	COc1cccc(S([NH-])(=O)=O)c1	mol12706	COc1cccc(S(N)(=O)=O)c1
10.71	Datawarrior	0	-1	Cc1ccc([Se]O)c([N+](=O)[O-])c1	Cc1ccc([Se][O-])c([N+](=O)[O-])c1	mol12707	Cc1ccc([Se]O)c([N+](=O)[O-])c1
4.32	Datawarrior	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
9.23	Datawarrior	-1	-2	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	O=C([O-])CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
3.28	Datawarrior	1	0	O=C(O)C[NH2+]CCc1nnn[nH]1,O=C(O)CNCCc1n[nH+]n[nH]1,O=C(O)CNCCc1[nH]nn[nH+]1,O=C([O-])C[NH2+]CCc1[nH]nn[nH+]1,O=C([O-])CNCCc1[nH]n[nH+][nH+]1,O=C([O-])C[NH2+]CCc1n[nH+]n[nH]1,O=C(O)CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nn[nH+][nH]1,O=C([O-])CNCCc1n[nH+][nH+][nH]1,O=C([O-])CNCCc1[nH][nH+]n[nH+]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	mol12708	O=C(O)CNCCc1nnn[nH]1
3.43	Datawarrior	1	0	C=CCOc1nc(N)nc(N)[nH+]1,C=CCOc1nc(N)[nH+]c(N)n1,C=CCOc1nc(N)nc([NH3+])n1	C=CCOc1nc(N)nc(N)n1	mol4258	C=CCOc1nc(N)nc(N)n1
8.9	Datawarrior	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
9.1	Datawarrior	1	0	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	CNNC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
6.2	Datawarrior	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
9.07	Datawarrior	1	0	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	CC(C)NNC1CCN(C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
6.32	Datawarrior	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
11.13	Datawarrior	0	-1	CCCCNc1ccnc(S)n1,CCCC[NH2+]c1ccnc([S-])n1	CCCCNc1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
3.2	Datawarrior	1	0	CCCCNc1ccnc(S)[nH+]1,CCCC[NH2+]c1ccnc(S)n1,CCCCNc1cc[nH+]c(S)n1	CCCCNc1ccnc(S)n1,CCCC[NH2+]c1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
2.26	Datawarrior	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-]
7.35	Datawarrior	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
7.33	Datawarrior	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
5.41	Datawarrior	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
5.38	Datawarrior	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
1.84	Datawarrior	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
6.53	Datawarrior	1	0	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	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H](N)C(=O)O,Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
8.72	Datawarrior	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-]	mol12712	Cn1cncc1CC(N)C(=O)O
4.18	Datawarrior	1	0	N[C@H](Cc1[nH+]c[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc[nH]c1I)C(=O)O,[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
1.65	Datawarrior	2	1	[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)O	N[C@H](Cc1[nH+]c[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc[nH]c1I)C(=O)O,[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
12.4	Datawarrior	-1	-2	N[C@H](Cc1nc[nH]c1I)C(=O)[O-],N[C@H](Cc1nc[n-]c1I)C(=O)O	N[C@H](Cc1nc[n-]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
8.62	Datawarrior	0	-1	N[C@H](Cc1nc[nH]c1I)C(=O)O,N[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)[O-],N[C@H](Cc1nc[n-]c1I)C(=O)O	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
1.84	Datawarrior	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
11.4	Datawarrior	-1	-2	N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)O,N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)O	N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)[O-],N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[n-]c(=S)[n-]1)C(=O)O	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
8.47	Datawarrior	0	-1	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)O,N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)O	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
7.45	Datawarrior	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
8.7	Datawarrior	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
8.7	Datawarrior	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
7.15	Datawarrior	1	0	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	N=C(N[O-])[C@H]([NH3+])c1ccccc1,N[C@@H](C(=[NH2+])N[O-])c1ccccc1,N=C(NO)[C@H](N)c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
2.3	Datawarrior	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
4.69	Datawarrior	1	0	CCCCNc1cc[nH+]c(O)n1,CCCCNc1ccnc(O)[nH+]1,CCCC[NH2+]c1ccnc(O)n1	CCCCNc1ccnc(O)n1,CCCC[NH2+]c1ccnc([O-])n1	mol4114	CCCCNc1ccnc(O)n1
8.21	Datawarrior	-2	-3	[O-]N=C1CCCC(=N\[O-])/C1=N/O,[O-]/N=C1\C(=NO)CCC\C1=N/[O-]	[O-]N=C1CCCC(=N\[O-])/C1=N/[O-]	mol12715	ON=C1CCCC(=N\O)/C1=N/O
8.12	Datawarrior	-2	-3	[O-]N=C1CCCC(=N\[O-])/C1=N/O,[O-]/N=C1\C(=NO)CCC\C1=N/[O-]	[O-]N=C1CCCC(=N\[O-])/C1=N/[O-]	mol12715	ON=C1CCCC(=N\O)/C1=N/O
12.16	Datawarrior	-1	-2	[O-]N=C1CCC/C(=N\[O-])C1=[NH+]O,[O-]N=C1CCC/C(=N\O)C1=NO,[O-]N=C1CCC/C(=[NH+]\O)C1=N[O-],[O-]N=C1C(=NO)CCC/C1=N\O	[O-]N=C1CCC/C(=N\[O-])C1=NO,[O-]N=C1CCC/C(=N\O)C1=N[O-]	mol12716	ON=C1CCC/C(=N\O)C1=NO
11.09	Datawarrior	-1	-2	[O-]N=C1CCCC(=NO)C1=NO,[O-]N=C1CCCC(=N[O-])C1=[NH+]O,[O-]N=C1C(=NO)CCCC1=NO,[O-]N=C1CCCC(=[NH+]O)C1=N[O-]	[O-]N=C1CCCC(=NO)C1=N[O-],[O-]N=C1CCCC(=N[O-])C1=NO	mol9772	ON=C1CCCC(=NO)C1=NO
4.42	Datawarrior	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
3.92	Datawarrior	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
9.35	Datawarrior	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
4.82	Datawarrior	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
4.54	Datawarrior	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
4.28	Datawarrior	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
9.25	Datawarrior	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.02	Datawarrior	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
6.17	Datawarrior	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
11.13	Datawarrior	0	-1	O=C1CCC[C@H]2CCCC(=O)[C@H]12	O=C1[CH-]CC[C@@H]2CCCC(=O)[C@@H]12,O=C1CCCC2CCCC(=O)[C-]12	mol12722	O=C1CCCC2CCCC(=O)C12
6.71	Datawarrior	0	-1	Oc1cccc2cccc(O)c12	[O-]c1cccc2cccc(O)c12	mol11180	Oc1cccc2cccc(O)c12
4.24	Datawarrior	0	-1	O=C(O)c1csc2ccccc12	O=C([O-])c1csc2ccccc12	mol12723	O=C(O)c1csc2ccccc12
2.07	Datawarrior	0	-1	O=c1c(O)c1-c1ccc(F)cc1	O=c1c([O-])c1-c1ccc(F)cc1	mol12724	O=c1c(O)c1-c1ccc(F)cc1
3.1	Datawarrior	0	-1	O=C(O)c1cc2ccccc2s1	O=C([O-])c1cc2ccccc2s1	mol12725	O=C(O)c1cc2ccccc2s1
9.52	Datawarrior	0	-1	Cc1ccc2ccc(O)cc2c1	Cc1ccc2ccc([O-])cc2c1	mol12728	Cc1ccc2ccc(O)cc2c1
9.42	Datawarrior	0	-1	Cc1cccc2ccc(O)cc12	Cc1cccc2ccc([O-])cc12	mol12729	Cc1cccc2ccc(O)cc12
8.64	Datawarrior	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
9.09	Datawarrior	0	-1	Oc1ccc2ccc(Cl)cc2c1	[O-]c1ccc2ccc(Cl)cc2c1	mol12730	Oc1ccc2ccc(Cl)cc2c1
9.31	Datawarrior	0	-1	Oc1ccc2cc(Cl)ccc2c1	[O-]c1ccc2cc(Cl)ccc2c1	mol12732	Oc1ccc2cc(Cl)ccc2c1
8.69	Datawarrior	0	-1	Oc1ccc2cccc(Cl)c2c1	[O-]c1ccc2cccc(Cl)c2c1	mol12734	Oc1ccc2cccc(Cl)c2c1
9.23	Datawarrior	0	-1	Oc1ccc2cc(I)ccc2c1	[O-]c1ccc2cc(I)ccc2c1	mol12735	Oc1ccc2cc(I)ccc2c1
8.98	Datawarrior	0	-1	Oc1ccc2cccc(I)c2c1	[O-]c1ccc2cccc(I)c2c1	mol12737	Oc1ccc2cccc(I)c2c1
9.2	Datawarrior	0	-1	Oc1ccc2cc(Br)ccc2c1	[O-]c1ccc2cc(Br)ccc2c1	mol12738	Oc1ccc2cc(Br)ccc2c1
8.94	Datawarrior	0	-1	Oc1ccc2cccc(Br)c2c1	[O-]c1ccc2cccc(Br)c2c1	mol12739	Oc1ccc2cccc(Br)c2c1
4.1	Datawarrior	0	-1	O=c1cc(O)c2ccccc2o1	O=c1cc([O-])c2ccccc2o1	mol12740	O=c1cc(O)c2ccccc2o1
5.64	Datawarrior	0	-1	O=C1CC(=O)c2ccccc2O1	O=c1[cH-]c(=O)c2ccccc2o1	mol12741	O=C1CC(=O)c2ccccc2O1
4.18	Datawarrior	0	-1	O=C(O)c1coc2ccccc12	O=C([O-])c1coc2ccccc12	mol12742	O=C(O)c1coc2ccccc12
2.84	Datawarrior	0	-1	O=C(O)c1cc2ccccc2o1	O=C([O-])c1cc2ccccc2o1	mol12743	O=C(O)c1cc2ccccc2o1
3.25	Datawarrior	0	-1	O=C(O)[C@@H]1Cc2ccccc2O1	O=C([O-])[C@@H]1Cc2ccccc2O1	mol12744	O=C(O)C1Cc2ccccc2O1
4.36	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@@H]2C=C[C@H]1C2	O=C([O-])C[C@]1(O)C[C@@H]2C=C[C@H]1C2	mol12745	O=C(O)C[C@]1(O)C[C@@H]2C=C[C@H]1C2
4.36	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@H]2C=C[C@@H]1C2	O=C([O-])C[C@]1(O)C[C@H]2C=C[C@@H]1C2	mol12746	O=C(O)C[C@]1(O)C[C@H]2C=C[C@@H]1C2
4.57	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@H]2CC[C@@H]1C2	O=C([O-])C[C@]1(O)C[C@H]2CC[C@@H]1C2	mol12747	O=C(O)C[C@]1(O)C[C@H]2CC[C@@H]1C2
4.46	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@@H]2CC[C@H]1C2	O=C([O-])C[C@]1(O)C[C@@H]2CC[C@H]1C2	mol12748	O=C(O)C[C@]1(O)C[C@@H]2CC[C@H]1C2
6.18	Datawarrior	0	-1	O=c1ccc2ccc(O)cc2o1	O=c1ccc2ccc([O-])cc2o1	mol12749	O=c1ccc2ccc(O)cc2o1
6.33	Datawarrior	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
7.65	Datawarrior	0	-1	O=S1(=O)C=C(O)c2ccccc21	O=S1(=O)C=C([O-])c2ccccc21	mol12751	O=S1(=O)C=C(O)c2ccccc21
6.2	Datawarrior	1	0	Cc1cc(-c2[nH]cc[nH+]2)nn1C,Cc1cc(-c2ncc[nH]2)[nH+]n1C	Cc1cc(-c2ncc[nH]2)nn1C	mol12752	Cc1cc(-c2ncc[nH]2)nn1C
2.0	Datawarrior	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
7.25	Datawarrior	1	0	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	NNc1nncc2ccccc12	mol7832	NNc1nncc2ccccc12
2.9	Datawarrior	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
4.15	Datawarrior	0	-1	Cc1cccc(-c2nnn[nH]2)c1	Cc1cccc(-c2nnn[n-]2)c1	mol12753	Cc1cccc(-c2nnn[nH]2)c1
4.09	Datawarrior	0	-1	Cc1ccccc1-c1nnn[nH]1	Cc1ccccc1-c1nnn[n-]1	mol12754	Cc1ccccc1-c1nnn[nH]1
2.8	Datawarrior	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
0.4	Datawarrior	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
2.93	Datawarrior	1	0	Cc1nc2cnc[nH+]c2nc1C,Cc1nc2c[nH+]cnc2nc1C,Cc1nc2cncnc2[nH+]c1C,Cc1nc2ncncc2[nH+]c1C	Cc1nc2cncnc2nc1C	mol4796	Cc1nc2cncnc2nc1C
8.12	Datawarrior	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
4.91	Datawarrior	1	0	Cn1ccnc1-c1[nH+]ccn1C	Cn1ccnc1-c1nccn1C	mol12756	Cn1ccnc1-c1nccn1C
0.5	Datawarrior	2	1	Cn1cc[nH+]c1-c1[nH+]ccn1C	Cn1ccnc1-c1[nH+]ccn1C	mol12756	Cn1ccnc1-c1nccn1C
4.7	Datawarrior	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
3.61	Datawarrior	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.88	Datawarrior	0	-1	Ic1ccc(-c2nnn[nH]2)cc1	Ic1ccc(-c2nnn[n-]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
3.82	Datawarrior	0	-1	Brc1cccc(-c2nnn[nH]2)c1	Brc1cccc(-c2nnn[n-]2)c1	mol12759	Brc1cccc(-c2nnn[nH]2)c1
3.73	Datawarrior	0	-1	Brc1ccc(-c2nnn[nH]2)cc1	Brc1ccc(-c2nnn[n-]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
2.98	Datawarrior	1	0	CSc1nc2cnc[nH+]c2n1C,CSc1nc2c[nH+]cnc2n1C,CSc1[nH+]c2cncnc2n1C	CSc1nc2cncnc2n1C	mol4903	CSc1nc2cncnc2n1C
3.69	Datawarrior	0	-1	Clc1ccccc1-c1nnn[nH]1	Clc1ccccc1-c1nnn[n-]1	mol12761	Clc1ccccc1-c1nnn[nH]1
3.83	Datawarrior	0	-1	Brc1ccccc1-c1nnn[nH]1	Brc1ccccc1-c1nnn[n-]1	mol12762	Brc1ccccc1-c1nnn[nH]1
7.02	Datawarrior	0	-1	Cc1cnc2c(=S)nc[nH]c2n1	Cc1cnc2c(=S)nc[n-]c2n1	mol10131	Cc1cnc2c(=S)nc[nH]c2n1
8.45	Datawarrior	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
0.87	Datawarrior	1	0	Cn1cnc2[nH+]c(O)nc(O)c21,Cn1c[nH+]c2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc(O)c21,Cn1cnc2nc(O)[nH+]c(O)c21	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	mol8284	Cn1cnc2nc(O)nc(O)c21
10.6	Datawarrior	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
6.15	Datawarrior	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
10.5	Datawarrior	-1	-2	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	Cn1cnc2c(=O)[n-]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
3.1	Datawarrior	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
9.7	Datawarrior	-1	-2	Cc1nc2[nH]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[nH]1,Cc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	Cc1nc2[n-]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[n-]1,Cc1nc2[nH]c(=O)[n-]c(=O)c2[n-]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
7.88	Datawarrior	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
1.19	Datawarrior	1	0	Cn1c(=O)[nH]c2[nH+]c[nH]c2c1=O	Cn1c(=O)[nH]c2nc[nH]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
11.9	Datawarrior	-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
8.49	Datawarrior	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
0.78	Datawarrior	1	0	Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.65	Datawarrior	-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
1.3	Datawarrior	2	1	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)O	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
5.5	Datawarrior	1	0	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)O	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-]	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
12.6	Datawarrior	-1	-2	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-]	[NH-]C1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)[O-],[NH-]C1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)O	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
8.74	Datawarrior	0	-1	Cn1c(O)nc2cnc(O)nc21,Cn1c([O-])nc2cnc(O)[nH+]c21,Cn1c(O)[nH+]c2cnc([O-])nc21,Cn1c([O-])nc2c[nH+]c(O)nc21	Cn1c(O)nc2cnc([O-])nc21,Cn1c([O-])nc2cnc(O)nc21	mol4874	Cn1c(O)nc2cnc(O)nc21
4.45	Datawarrior	0	-1	Cn1cnc2c1NC=NS2(=O)=O	Cn1cnc2c1[N-]C=NS2(=O)=O	mol12765	Cn1cnc2c1NC=NS2(=O)=O
4.28	Datawarrior	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
2.16	Datawarrior	1	0	Cn1c[nH+]c2ncn(C)c2c1=O,Cn1cnc2[nH+]cn(C)c2c1=O	Cn1cnc2ncn(C)c2c1=O	mol4864	Cn1cnc2ncn(C)c2c1=O
11.25	Datawarrior	0	-1	CN1Cc2[nH]cnc2N(C)C1=O	CN1Cc2[n-]cnc2N(C)C1=O	mol12767	CN1Cc2[nH]cnc2N(C)C1=O
2.51	Datawarrior	1	0	COc1[nH+]cnc2c1cnn2C,COc1ncnc2c1c[nH+]n2C,COc1nc[nH+]c2c1cnn2C	COc1ncnc2c1cnn2C	mol4953	COc1ncnc2c1cnn2C
1.04	Datawarrior	1	0	COc1ncnc2[nH+]ccnc12,COc1[nH+]cnc2nccnc12,COc1nc[nH+]c2nccnc12,COc1ncnc2ncc[nH+]c12	COc1ncnc2nccnc12	mol4824	COc1ncnc2nccnc12
4.36	Datawarrior	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
6.8	Datawarrior	0	-1	Cn1cnc2[nH]c(=O)[nH]c(=S)c21	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
0.3	Datawarrior	2	1	Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=[OH+])[nH]c(=S)c21	Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
12.1	Datawarrior	-1	-2	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	Cn1cnc2[n-]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
9.97	Datawarrior	1	0	N[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]1N	mol12769	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
6.97	Datawarrior	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+]	mol12769	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
10.08	Datawarrior	1	0	N[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]1N	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.68	Datawarrior	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
9.93	Datawarrior	1	0	N[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]1N	mol12771	N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
9.44	Datawarrior	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
4.42	Datawarrior	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.47	Datawarrior	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
5.41	Datawarrior	1	0	Cc1[nH+]nc2c(c1C)CCCC2,Cc1n[nH+]c2c(c1C)CCCC2	Cc1nnc2c(c1C)CCCC2	mol4568	Cc1nnc2c(c1C)CCCC2
9.54	Datawarrior	1	0	CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1CC2,CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1CC2	CC(C)(C)N1N[C@H]2CC[C@@H]1CC2	mol12772	CC(C)(C)N1NC2CCC1CC2
7.09	Datawarrior	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
4.6	Datawarrior	1	0	c1cncc(-c2ccc[nH+]c2)c1	c1cncc(-c2cccnc2)c1	mol3785	c1cncc(-c2cccnc2)c1
3.0	Datawarrior	2	1	c1c[nH+]cc(-c2ccc[nH+]c2)c1	c1cncc(-c2ccc[nH+]c2)c1	mol3785	c1cncc(-c2cccnc2)c1
4.42	Datawarrior	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
1.52	Datawarrior	2	1	c1ccc(-c2ccc[nH+]c2)[nH+]c1	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	mol3783	c1ccc(-c2cccnc2)nc1
5.74	Datawarrior	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
5.46	Datawarrior	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
6.23	Datawarrior	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
6.66	Datawarrior	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
4.85	Datawarrior	1	0	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	c1cncc(-c2ccncc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.82	Datawarrior	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.17	Datawarrior	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
10.2	Datawarrior	1	0	[NH3+]CCc1c[nH]c2ccccc12	NCCc1c[nH]c2ccccc12	mol2558	NCCc1c[nH]c2ccccc12
4.77	Datawarrior	1	0	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	c1ccc(-c2ccncc2)nc1	mol3784	c1ccc(-c2ccncc2)nc1
1.19	Datawarrior	2	1	c1ccc(-c2cc[nH+]cc2)[nH+]c1	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	mol3784	c1ccc(-c2ccncc2)nc1
10.73	Datawarrior	1	0	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	C1CCN(C2CCNCC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
7.97	Datawarrior	2	1	C1CC[NH+](C2CC[NH2+]CC2)CC1	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
12.4	Datawarrior	1	0	Cn1ccc(=[NH2+])c2ccccc21	Cn1ccc(=N)c2ccccc21	mol4403	Cn1ccc(=N)c2ccccc21
4.73	Datawarrior	1	0	Cn1cccc1-c1ccc[nH+]c1	Cn1cccc1-c1cccnc1	mol5205	Cn1cccc1-c1cccnc1
2.04	Datawarrior	1	0	N#Cc1c[nH+]cc2ccccc12	N#Cc1cncc2ccccc12	mol12775	N#Cc1cncc2ccccc12
4.6	Datawarrior	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.01	Datawarrior	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
7.04	Datawarrior	1	0	CN1CC=C[C@@H]1c1ccc[nH+]c1,C[NH+]1CC=C[C@@H]1c1cccnc1	CN1CC=C[C@@H]1c1cccnc1	mol12777	CN1CC=CC1c1cccnc1
8.06	Datawarrior	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
7.85	Datawarrior	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.01	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.16	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
9.47	Datawarrior	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
6.3	Datawarrior	2	1	C1CC[NH+](CC[NH+]2CCCC2)C1	C1CCN(CC[NH+]2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
6.36	Datawarrior	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
8.22	Datawarrior	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
4.33	Datawarrior	1	0	c1ccc(Nc2[nH+]ccs2)cc1,c1ccc([NH2+]c2nccs2)cc1	c1ccc(Nc2nccs2)cc1	mol12779	c1ccc(Nc2nccs2)cc1
4.9	Datawarrior	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
10.0	Datawarrior	1	0	C[NH+]=c1sc2c(n1C)CCCC2	CN=c1sc2c(n1C)CCCC2	mol7955	CN=c1sc2c(n1C)CCCC2
6.16	Datawarrior	1	0	C[NH+](C)c1nc2c(s1)CCCC2,CN(C)c1[nH+]c2c(s1)CCCC2	CN(C)c1nc2c(s1)CCCC2	mol7956	CN(C)c1nc2c(s1)CCCC2
0.26	Datawarrior	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
9.67	Datawarrior	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
12.3	Datawarrior	-1	-2	O=c1[n-]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[n-]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
0.4	Datawarrior	1	0	O=C(O)c1[nH]c2ccccc2[nH+]1	O=C(O)c1nc2ccccc2[nH]1,O=C([O-])c1[nH]c2ccccc2[nH+]1	mol12781	O=C(O)c1nc2ccccc2[nH]1
5.43	Datawarrior	0	-1	O=Nc1c(O)ccc2ncsc12,O=Nc1c([O-])ccc2[nH+]csc12	O=Nc1c([O-])ccc2ncsc12	mol12782	O=Nc1c(O)ccc2ncsc12
5.57	Datawarrior	1	0	CCOc1ccc2[nH]c[nH+]c2c1	CCOc1ccc2[nH]cnc2c1	mol12783	CCOc1ccc2[nH]cnc2c1
8.75	Datawarrior	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.9	Datawarrior	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
11.24	Datawarrior	0	-1	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	Nc1ccc([O-])c2ncccc12	mol4358	Nc1ccc(O)c2ncccc12
5.67	Datawarrior	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
8.34	Datawarrior	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.18	Datawarrior	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
1.8	Datawarrior	1	0	CC(=O)n1c[nH+]c2ccccc21	CC(=O)n1cnc2ccccc21	mol12784	CC(=O)n1cnc2ccccc21
11.4	Datawarrior	0	-1	[O-]c1cc(-c2ccccc2)[nH+][nH]1,Oc1cc(-c2ccccc2)n[nH]1	[O-]c1cc(-c2ccccc2)n[nH]1,Oc1cc(-c2ccccc2)n[n-]1	mol12785	Oc1cc(-c2ccccc2)n[nH]1
-1.15	Datawarrior	1	0	Cn1c(=O)c[nH+]c2ccccc21	Cn1c(=O)cnc2ccccc21	mol4670	Cn1c(=O)cnc2ccccc21
6.76	Datawarrior	1	0	O[NH2+]c1ccnc2ccccc12,ONc1cc[nH+]c2ccccc12	[O-]Nc1cc[nH+]c2ccccc12,ONc1ccnc2ccccc12	mol12786	ONc1ccnc2ccccc12
8.79	Datawarrior	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
5.29	Datawarrior	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
3.13	Datawarrior	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
5.64	Datawarrior	1	0	Cc1ccc2[nH]c(CO)[nH+]c2c1	Cc1ccc2[nH]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
11.5	Datawarrior	0	-1	Cc1ccc2[nH]c(CO)nc2c1	Cc1ccc2[n-]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
1.31	Datawarrior	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
10.23	Datawarrior	1	0	C[NH+]=c1oc2c(n1C)CCCC2	CN=c1oc2c(n1C)CCCC2	mol7952	CN=c1oc2c(n1C)CCCC2
6.16	Datawarrior	1	0	CN(C)c1[nH+]c2c(o1)CCCC2,C[NH+](C)c1nc2c(o1)CCCC2	CN(C)c1nc2c(o1)CCCC2	mol7953	CN(C)c1nc2c(o1)CCCC2
0.28	Datawarrior	1	0	COc1c[nH+]c2ccccc2n1,COc1cnc2ccccc2[nH+]1	COc1cnc2ccccc2n1	mol4675	COc1cnc2ccccc2n1
3.21	Datawarrior	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
5.26	Datawarrior	1	0	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	COc1ccc2c(c1)NCCN2	mol4681	COc1ccc2c(c1)NCCN2
1.93	Datawarrior	2	1	COc1ccc2c(c1)[NH2+]CC[NH2+]2	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	mol4681	COc1ccc2c(c1)NCCN2
10.71	Datawarrior	0	-1	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.91	Datawarrior	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
9.88	Datawarrior	0	-1	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	Cc1nc2ccccc2nc1[O-]	mol1436	Cc1nc2ccccc2nc1O
0.48	Datawarrior	1	0	Cc1nc2ccccc2[nH+]c1O,Cc1[nH+]c2ccccc2nc1O	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	mol1436	Cc1nc2ccccc2nc1O
12.58	Datawarrior	0	-1	Oc1ccccc1C1=NCCN1,[O-]c1ccccc1C1=[NH+]CCN1	[O-]c1ccccc1C1=NCCN1	mol3932	Oc1ccccc1C1=NCCN1
6.63	Datawarrior	1	0	Oc1ccccc1C1=[NH+]CCN1	Oc1ccccc1C1=NCCN1,[O-]c1ccccc1C1=[NH+]CCN1	mol3932	Oc1ccccc1C1=NCCN1
8.79	Datawarrior	0	-1	O=C1NC(=S)NC12CCCCC2	O=C1[N-]C(=S)NC12CCCCC2,O=C1NC(=S)[N-]C12CCCCC2	mol10804	O=C1NC(=S)NC12CCCCC2
4.63	Datawarrior	1	0	OCc1[nH]c2ccc(Cl)cc2[nH+]1	OCc1nc2cc(Cl)ccc2[nH]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
11.46	Datawarrior	0	-1	OCc1nc2cc(Cl)ccc2[nH]1	OCc1nc2cc(Cl)ccc2[n-]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
9.2	Datawarrior	0	-1	N/N=C/c1ncnc2nc[nH]c12	[NH-]/N=C/c1ncnc2nc[nH]c12,N/N=C/c1ncnc2nc[n-]c12	mol12790	N/N=C/c1ncnc2nc[nH]c12
2.8	Datawarrior	1	0	N/N=C/c1nc[nH+]c2nc[nH]c12,N/N=C/c1ncnc2[nH+]c[nH]c12,N/N=C/c1[nH+]cnc2nc[nH]c12,[NH3+]/N=C/c1ncnc2nc[nH]c12,N/[NH+]=C/c1ncnc2nc[nH]c12	N/N=C/c1ncnc2nc[nH]c12	mol12790	N/N=C/c1ncnc2nc[nH]c12
3.7	Datawarrior	1	0	Nc1nc2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c(N)[n+]1[O-],Nc1c2[nH]cnc2nc([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1[O-]	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
9.7	Datawarrior	0	-1	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	Nc1nc2nc[n-]c2c(N)[n+]1[O-]	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
12.0	Datawarrior	0	-1	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	Nc1nc2nc[n-]c2c(N)[n+]1[O-]	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
1.0	Datawarrior	2	1	[NH3+]c1nc2nc[nH]c2c([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c([NH3+])[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1O,Nc1nc2[nH+]c[nH]c2c(N)[n+]1O,Nc1c2[nH]cnc2nc([NH3+])[n+]1O,Nc1[nH+]c2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1c2[nH]c[nH+]c2nc([NH3+])[n+]1[O-],Nc1[nH+]c2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c([NH3+])[n+]1[O-],Nc1c2[nH]cnc2[nH+]c([NH3+])[n+]1[O-]	Nc1nc2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c(N)[n+]1[O-],Nc1c2[nH]cnc2nc([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1[O-]	mol12792	Nc1nc2nc[nH]c2c(N)[n+]1O
5.3	Datawarrior	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
5.3	Datawarrior	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
6.9	Datawarrior	1	0	c1ccc(CC2=[NH+]CCC2)cc1	c1ccc(CC2=NCCC2)cc1	mol12793	c1ccc(CC2=NCCC2)cc1
10.35	Datawarrior	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol3872	c1ccc(CC2CCCN2)cc1
6.41	Datawarrior	1	0	Cc1ccc(C2=[NH+]CCC2)cc1	Cc1ccc(C2=NCCC2)cc1	mol12794	Cc1ccc(C2=NCCC2)cc1
9.99	Datawarrior	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
5.85	Datawarrior	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.11	Datawarrior	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
4.93	Datawarrior	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
4.1	Datawarrior	1	0	Cc1ccc2cccc(C)c2[nH+]1	Cc1ccc2cccc(C)c2n1	mol4415	Cc1ccc2cccc(C)c2n1
5.01	Datawarrior	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
3.7	Datawarrior	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
9.51	Datawarrior	1	0	c1ccc(C[NH+]2CCCC2)cc1	c1ccc(CN2CCCC2)cc1	mol1299	c1ccc(CN2CCCC2)cc1
4.69	Datawarrior	1	0	Cc1ccc([NH+]2CCCC2)cc1	Cc1ccc(N2CCCC2)cc1	mol1311	Cc1ccc(N2CCCC2)cc1
8.8	Datawarrior	1	0	C[NH+]1CCC[C@H]1c1ccccc1	CN1CCC[C@H]1c1ccccc1	mol3887	CN1CCCC1c1ccccc1
5.01	Datawarrior	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
4.93	Datawarrior	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
5.05	Datawarrior	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
4.5	Datawarrior	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
5.81	Datawarrior	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
3.05	Datawarrior	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2
3.05	Datawarrior	1	0	[NH3+]c1cc2c(cc1Br)CCCC2	Nc1cc2c(cc1Br)CCCC2	mol12800	Nc1cc2c(cc1Br)CCCC2
-1.6	Datawarrior	1	0	Cn1c(=[SH+])ccc2ccccc21	Cn1c(=S)ccc2ccccc21	mol4408	Cn1c(=S)ccc2ccccc21
3.4	Datawarrior	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
4.75	Datawarrior	1	0	CSc1ccc2[nH+]cccc2c1	CSc1ccc2ncccc2c1	mol4460	CSc1ccc2ncccc2c1
3.88	Datawarrior	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
5.26	Datawarrior	1	0	Cc1cccc([C@H]2[NH2+]CCS2)c1	Cc1cccc([C@H]2NCCS2)c1	mol12802	Cc1cccc(C2NCCS2)c1
5.35	Datawarrior	1	0	Cc1ccc([C@H]2[NH2+]CCS2)cc1	Cc1ccc([C@H]2NCCS2)cc1	mol12803	Cc1ccc(C2NCCS2)cc1
3.41	Datawarrior	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.71	Datawarrior	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
3.93	Datawarrior	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
0.56	Datawarrior	1	0	Cn1ccc(=[SH+])c2ccccc21	Cn1ccc(=S)c2ccccc21	mol4409	Cn1ccc(=S)c2ccccc21
4.12	Datawarrior	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
2.4	Datawarrior	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
-2.13	Datawarrior	1	0	C[n+]1ccc2ccccc2c1S	C[n+]1ccc2ccccc2c1[S-]	mol12806	C[n+]1ccc2ccccc2c1S
9.48	Datawarrior	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
9.48	Datawarrior	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
5.27	Datawarrior	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
6.16	Datawarrior	1	0	C=CC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C=CCN(C[C@@H]1CO1)C[C@@H]1CO1	mol12810	C=CCN(CC1CO1)CC1CO1
7.07	Datawarrior	1	0	CC(C)[NH+](C[C@H]1CO1)C[C@@H]1CO1	CC(C)N(C[C@H]1CO1)C[C@@H]1CO1	mol12811	CC(C)N(CC1CO1)CC1CO1
4.5	Datawarrior	1	0	Oc1ccc(O)c2[nH+]cccc12	[O-]c1ccc(O)c2[nH+]cccc12,[O-]c1ccc(O)c2ccc[nH+]c12,Oc1ccc(O)c2ncccc12	mol12812	Oc1ccc(O)c2ncccc12
9.3	Datawarrior	0	-1	[O-]c1ccc(O)c2[nH+]cccc12,[O-]c1ccc(O)c2ccc[nH+]c12,Oc1ccc(O)c2ncccc12	[O-]c1ccc([O-])c2[nH+]cccc12,[O-]c1ccc(O)c2cccnc12,[O-]c1ccc(O)c2ncccc12	mol12812	Oc1ccc(O)c2ncccc12
10.49	Datawarrior	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
4.1	Datawarrior	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
4.01	Datawarrior	0	-1	Oc1cc(-c2ccccc2)no1,[O-]c1cc(-c2ccccc2)[nH+]o1	[O-]c1cc(-c2ccccc2)no1	mol12814	Oc1cc(-c2ccccc2)no1
9.4	Datawarrior	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.27	Datawarrior	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
6.88	Datawarrior	0	-1	O=c1ccc2ccccc2n1O	O=c1ccc2ccccc2n1[O-]	mol12817	O=c1ccc2ccccc2n1O
5.86	Datawarrior	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
0.76	Datawarrior	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
10.85	Datawarrior	0	-1	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	CN1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2	mol12818	CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2
3.93	Datawarrior	1	0	C[NH+]1[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	mol12818	CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2
2.76	Datawarrior	0	-1	O=C(O)c1nsc2ccccc12,O=C([O-])c1[nH+]sc2ccccc12	O=C([O-])c1nsc2ccccc12	mol12819	O=C(O)c1nsc2ccccc12
9.48	Datawarrior	0	-1	O=C1NC(=O)c2cc(Cl)ccc21	O=C1[N-]C(=O)c2cc(Cl)ccc21	mol12820	O=C1NC(=O)c2cc(Cl)ccc21
4.25	Datawarrior	1	0	O=Cc1cc[nH+]c2ccccc12	O=Cc1ccnc2ccccc12	mol12821	O=Cc1ccnc2ccccc12
6.45	Datawarrior	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
9.93	Datawarrior	0	-1	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	Cc1ccc([O-])c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
5.29	Datawarrior	1	0	Cc1ccc(O)c2[nH+]cccc12	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
8.44	Datawarrior	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
10.08	Datawarrior	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.63	Datawarrior	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
9.35	Datawarrior	0	-1	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	Nc1cc2ccccc2cc1[O-]	mol12823	Nc1cc2ccccc2cc1O
9.75	Datawarrior	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
4.93	Datawarrior	1	0	Cc1c[nH+]c2c(O)cccc2c1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
-1.8	Datawarrior	1	0	Cn1ccc2ccccc2c1=[OH+]	Cn1ccc2ccccc2c1=O	mol4328	Cn1ccc2ccccc2c1=O
-0.71	Datawarrior	1	0	Cn1c(=[OH+])ccc2ccccc21	Cn1c(=O)ccc2ccccc21	mol4404	Cn1c(=O)ccc2ccccc21
10.3	Datawarrior	0	-1	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
4.15	Datawarrior	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
5.05	Datawarrior	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
6.2	Datawarrior	1	0	COc1ccc2c(c1)C[C@@H](C)[NH2+]2	COc1ccc2c(c1)C[C@@H](C)N2	mol12824	COc1ccc2c(c1)CC(C)N2
11.48	Datawarrior	1	0	OCCC[C@@H]1CC[C@@H]2CCC[NH+]12	OCCC[C@@H]1CC[C@@H]2CCCN12	mol12825	OCCC[C@@H]1CC[C@@H]2CCCN12
11.17	Datawarrior	1	0	OCCC[C@H]1CC[C@@H]2CCC[NH+]12	OCCC[C@H]1CC[C@@H]2CCCN12	mol12826	OCCC[C@H]1CC[C@@H]2CCCN12
4.88	Datawarrior	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
10.16	Datawarrior	1	0	OC[C@H]1CCC[NH+]2CCCC[C@@H]12	OC[C@H]1CCCN2CCCC[C@@H]12	mol12827	OC[C@H]1CCCN2CCCC[C@@H]12
3.1	Datawarrior	1	0	O=Cc1ccc2ccccc2[nH+]1	O=Cc1ccc2ccccc2n1	mol12828	O=Cc1ccc2ccccc2n1
3.17	Datawarrior	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.05	Datawarrior	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
4.8	Datawarrior	0	-1	N#C[C@H]1C(=O)Cc2ccccc21	N#C[C@H]1C(=O)[CH-]c2ccccc21,N#C[C-]1C(=O)Cc2ccccc21	mol12829	N#CC1C(=O)Cc2ccccc21
2.36	Datawarrior	1	0	Cn1ccc(=[OH+])c2ccccc21	Cn1ccc(=O)c2ccccc21	mol4405	Cn1ccc(=O)c2ccccc21
7.15	Datawarrior	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
5.42	Datawarrior	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
6.81	Datawarrior	1	0	C[n+]1cccc2cccc(O)c21	C[n+]1cccc2cccc([O-])c21	mol1402	C[n+]1cccc2cccc(O)c21
6.06	Datawarrior	1	0	C[n+]1ccc2cc(O)ccc2c1	C[n+]1ccc2cc([O-])ccc2c1	mol12830	C[n+]1ccc2cc(O)ccc2c1
6.9	Datawarrior	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
5.56	Datawarrior	1	0	C[n+]1cccc2ccc(O)cc21	C[n+]1cccc2ccc([O-])cc21	mol12831	C[n+]1cccc2ccc(O)cc21
4.93	Datawarrior	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
7.09	Datawarrior	1	0	C[n+]1ccc2ccc(O)cc2c1	C[n+]1ccc2ccc([O-])cc2c1	mol1378	C[n+]1ccc2ccc(O)cc2c1
5.81	Datawarrior	1	0	C[n+]1ccc2cccc(O)c2c1	C[n+]1ccc2cccc([O-])c2c1	mol12832	C[n+]1ccc2cccc(O)c2c1
6.12	Datawarrior	1	0	C[n+]1cccc2c(O)cccc21	C[n+]1cccc2c([O-])cccc21	mol12833	C[n+]1cccc2c(O)cccc21
13.33	Datawarrior	0	-1	O=C1C[C@H](Sc2ccccc2)N1	O=C1C[C@H](Sc2ccccc2)[N-]1	mol12834	O=C1CC(Sc2ccccc2)N1
5.2	Datawarrior	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
5.5	Datawarrior	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
3.68	Datawarrior	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
6.13	Datawarrior	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.0	Datawarrior	0	-1	O=C1[C@H]2CCCC[C@H]2C(=O)N1O	O=C1[C@H]2CCCC[C@H]2C(=O)N1[O-]	mol10685	O=C1[C@H]2CCCC[C@H]2C(=O)N1O
7.05	Datawarrior	0	-1	Cc1[nH+]cc2c(c1[O-])C(=O)OC2,Cc1ncc2c(c1O)C(=O)OC2	Cc1ncc2c(c1[O-])C(=O)OC2	mol12837	Cc1ncc2c(c1O)C(=O)OC2
10.85	Datawarrior	0	-1	O/N=C/c1ccc2c(c1)OCO2	[O-]/N=C/c1ccc2c(c1)OCO2	mol12838	O/N=C/c1ccc2c(c1)OCO2
8.75	Datawarrior	0	-1	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	Cc1ncc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.3	Datawarrior	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
8.25	Datawarrior	0	-1	O=c1[nH]c2ccccc2c(=O)o1	O=c1[n-]c2ccccc2c(=O)o1	mol12840	O=c1[nH]c2ccccc2c(=O)o1
1.76	Datawarrior	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.12	Datawarrior	1	0	[NH3+]c1nnnn1-c1ccccc1,Nc1[nH+]nnn1-c1ccccc1,Nc1nn[nH+]n1-c1ccccc1,Nc1n[nH+]nn1-c1ccccc1	Nc1nnnn1-c1ccccc1	mol4305	Nc1nnnn1-c1ccccc1
-0.62	Datawarrior	1	0	Nn1[nH+]nnc1-c1ccccc1,Nn1n[nH+]nc1-c1ccccc1,Nn1nn[nH+]c1-c1ccccc1,[NH3+]n1nnnc1-c1ccccc1	Nn1nnnc1-c1ccccc1	mol4304	Nn1nnnc1-c1ccccc1
6.3	Datawarrior	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
4.55	Datawarrior	0	-1	Nc1ccc(-c2nnn[nH]2)cc1	Nc1ccc(-c2nnn[n-]2)cc1	mol12842	Nc1ccc(-c2nnn[nH]2)cc1
4.02	Datawarrior	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
10.22	Datawarrior	0	-1	CN(C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[n-]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
6.49	Datawarrior	1	0	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	NC(c1ncc[nH]1)c1ncc[nH]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
4.07	Datawarrior	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
3.87	Datawarrior	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	Datawarrior	0	-1	CN(C)c1ncnc2nc[nH]c12	CN(C)c1ncnc2nc[n-]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
5.08	Datawarrior	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
4.6	Datawarrior	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
10.9	Datawarrior	0	-1	CCNc1ncnc2[nH]ncc12	CCNc1ncnc2[n-]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.53	Datawarrior	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
11.0	Datawarrior	0	-1	CN(C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[n-]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
5.56	Datawarrior	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
11.27	Datawarrior	0	-1	CNc1nc(C)nc2[nH]ncc12	CNc1nc(C)nc2[n-]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
4.24	Datawarrior	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
5.0	Datawarrior	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
4.8	Datawarrior	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
9.73	Datawarrior	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
2.69	Datawarrior	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
3.1	Datawarrior	1	0	CSc1nc2nc[nH]c2c(N)[nH+]1,CSc1nc([NH3+])c2[nH]cnc2n1,CSc1nc(N)c2[nH]c[nH+]c2n1,CSc1nc(N)c2[nH]cnc2[nH+]1	CSc1nc(N)c2[nH]cnc2n1	mol12844	CSc1nc(N)c2[nH]cnc2n1
10.2	Datawarrior	0	-1	CSc1nc(N)c2[nH]cnc2n1	CSc1nc(N)c2[n-]cnc2n1	mol12844	CSc1nc(N)c2[nH]cnc2n1
4.28	Datawarrior	0	-1	NC1=NS(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[n-]c21,NC1=NS(=O)(=O)[N-]c2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
0.28	Datawarrior	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
12.21	Datawarrior	-1	-2	NC1=NS(=O)(=O)Nc2nc[n-]c21,NC1=NS(=O)(=O)[N-]c2nc[nH]c21	NC1=NS(=O)(=O)[N-]c2nc[n-]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
10.43	Datawarrior	0	-1	Cn1c(N)nc2nc[nH]c2c1=O	Cn1c(N)nc2nc[n-]c2c1=O	mol12846	Cn1c(N)nc2nc[nH]c2c1=O
3.2	Datawarrior	1	0	Cn1c([NH3+])nc2nc[nH]c2c1=O,Cn1c(N)nc2[nH+]c[nH]c2c1=O,Cn1c(N)[nH+]c2nc[nH]c2c1=O	Cn1c(N)nc2nc[nH]c2c1=O	mol12846	Cn1c(N)nc2nc[nH]c2c1=O
4.61	Datawarrior	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
3.7	Datawarrior	1	0	COc1nc([NH3+])c2[nH]cnc2n1,COc1nc2nc[nH]c2c(N)[nH+]1,COc1nc(N)c2[nH]c[nH+]c2n1,COc1nc(N)c2[nH]cnc2[nH+]1	COc1nc(N)c2[nH]cnc2n1	mol12848	COc1nc(N)c2[nH]cnc2n1
10.0	Datawarrior	0	-1	COc1nc(N)c2[nH]cnc2n1	COc1nc(N)c2[n-]cnc2n1	mol12848	COc1nc(N)c2[nH]cnc2n1
9.92	Datawarrior	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
3.07	Datawarrior	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
8.43	Datawarrior	0	-1	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.57	Datawarrior	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
5.7	Datawarrior	1	0	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	Cn1ccnc1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
0.4	Datawarrior	2	1	Cn1cc[nH+]c1-c1cccc[nH+]1	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
6.66	Datawarrior	1	0	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	Cc1nc2cccc(N)c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
2.35	Datawarrior	2	1	Cc1[nH+]c2cccc([NH3+])c2n1C	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
7.0	Datawarrior	1	0	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	Cc1nc2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
3.38	Datawarrior	2	1	Cc1[nH+]c2cc([NH3+])ccc2n1C	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
4.1	Datawarrior	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
9.45	Datawarrior	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
1.36	Datawarrior	1	0	Cc1ccn(-c2ccccn2)[nH+]1,Cc1ccn(-c2cccc[nH+]2)n1	Cc1ccn(-c2ccccn2)n1	mol12850	Cc1ccn(-c2ccccn2)n1
-3.9	Datawarrior	2	1	Cc1ccn(-c2cccc[nH+]2)[nH+]1	Cc1ccn(-c2ccccn2)[nH+]1,Cc1ccn(-c2cccc[nH+]2)n1	mol12850	Cc1ccn(-c2ccccn2)n1
2.9	Datawarrior	1	0	Nc1[nH+]nc(-c2ccccc2)s1,Nc1n[nH+]c(-c2ccccc2)s1,[NH3+]c1nnc(-c2ccccc2)s1	Nc1nnc(-c2ccccc2)s1	mol4248	Nc1nnc(-c2ccccc2)s1
6.1	Datawarrior	1	0	Cn1c(=N[NH3+])sc2ccccc21,Cn1c(=[NH+]N)sc2ccccc21	Cn1c(=NN)sc2ccccc21	mol12851	Cn1c(=NN)sc2ccccc21
8.2	Datawarrior	1	0	Cn1c2c(sc1=N[NH3+])CCCC2,Cn1c2c(sc1=[NH+]N)CCCC2	Cn1c2c(sc1=NN)CCCC2	mol12852	Cn1c2c(sc1=NN)CCCC2
5.07	Datawarrior	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
4.73	Datawarrior	1	0	O=C(O)[C@@H]1Cc2[nH]c[nH+]c2CN1,O=C(O)[C@@H]1Cc2[nH]cnc2C[NH2+]1,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	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
8.58	Datawarrior	0	-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	O=C([O-])[C@@H]1Cc2[nH]cnc2CN1,O=C(O)[C@@H]1Cc2[n-]cnc2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
0.66	Datawarrior	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
3.77	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.58	Datawarrior	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
0.13	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
-0.83	Datawarrior	1	0	O=[N+]([O-])c1cccc2c[nH+][nH]c12	O=[N+]([O-])c1cccc2cn[nH]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
0.42	Datawarrior	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
6.71	Datawarrior	0	-1	O=S1(=O)N=CNc2ccncc21	O=S1(=O)N=C[N-]c2ccncc21	mol12855	O=S1(=O)N=CNc2ccncc21
7.03	Datawarrior	0	-1	O=S1(=O)N=CNc2ncccc21	O=S1(=O)N=C[N-]c2ncccc21	mol12856	O=S1(=O)N=CNc2ncccc21
6.94	Datawarrior	0	-1	O=S1(=O)N=CNc2cccnc21	O=S1(=O)N=C[N-]c2cccnc21	mol12857	O=S1(=O)N=CNc2cccnc21
4.57	Datawarrior	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
4.09	Datawarrior	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
10.79	Datawarrior	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23	Datawarrior	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
2.41	Datawarrior	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
7.6	Datawarrior	0	-1	""	""	mol12860	[N-]=[N+]=Nc1ncnc2nc[nH]c12
3.54	Datawarrior	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
4.49	Datawarrior	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
3.62	Datawarrior	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	mol12862	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O
4.41	Datawarrior	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	mol12862	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O
4.89	Datawarrior	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
5.65	Datawarrior	0	-1	CCC[Si](C)(CCC)CC(=O)O	CCC[Si](C)(CCC)CC(=O)[O-]	mol12864	CCC[Si](C)(CCC)CC(=O)O
5.06	Datawarrior	0	-1	C[Si](C)(C)CCCCCC(=O)O	C[Si](C)(C)CCCCCC(=O)[O-]	mol12865	C[Si](C)(C)CCCCCC(=O)O
8.23	Datawarrior	0	-1	CCCCCCCCC(=O)OO	CCCCCCCCC(=O)O[O-]	mol12866	CCCCCCCCC(=O)OO
7.16	Datawarrior	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
10.19	Datawarrior	1	0	CCCCNCC[NH2+]CCCC	CCCCNCCNCCCC	mol3115	CCCCNCCNCCCC
7.46	Datawarrior	2	1	CCCC[NH2+]CC[NH2+]CCCC	CCCCNCC[NH2+]CCCC	mol3115	CCCCNCCNCCCC
9.55	Datawarrior	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.18	Datawarrior	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
4.3	Datawarrior	0	-1	NC(=O)[C@H](CCC(=O)O)NC=O	NC(=O)[C@H](CCC(=O)[O-])NC=O	mol12869	NC(=O)C(CCC(=O)O)NC=O
9.77	Datawarrior	-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
11.55	Datawarrior	-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
9.7	Datawarrior	-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
11.5	Datawarrior	-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
5.5	Datawarrior	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
9.25	Datawarrior	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
8.51	Datawarrior	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
9.65	Datawarrior	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
7.96	Datawarrior	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
10.63	Datawarrior	1	0	CCCCCCCCCCC[NH3+]	CCCCCCCCCCCN	mol950	CCCCCCCCCCCN
9.6	Datawarrior	1	0	C#CC(C)(C)[NH+](CC)C(C)(C)C	C#CC(C)(C)N(CC)C(C)(C)C	mol12876	C#CC(C)(C)N(CC)C(C)(C)C
8.8	Datawarrior	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
8.7	Datawarrior	1	0	C#C[C@](C)(C(C)C)[NH+](C)C(C)C	C#C[C@](C)(C(C)C)N(C)C(C)C	mol12878	C#CC(C)(C(C)C)N(C)C(C)C
6.65	Datawarrior	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
3.4	Datawarrior	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
8.43	Datawarrior	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
8.23	Datawarrior	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
8.83	Datawarrior	1	0	CC[NH+](CC)CCSCC(C)C	CCN(CC)CCSCC(C)C	mol12882	CCN(CC)CCSCC(C)C
11.57	Datawarrior	0	-1	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	CCCCN(CC[S-])CCCC	mol12883	CCCCN(CCS)CCCC
7.76	Datawarrior	1	0	CCCC[NH+](CCS)CCCC	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	mol12883	CCCCN(CCS)CCCC
9.13	Datawarrior	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
9.0	Datawarrior	1	0	CCC[NH+](CCO)C[C@H](O)CC	CCCN(CCO)C[C@H](O)CC	mol5913	CCCN(CCO)CC(O)CC
9.2	Datawarrior	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
8.2	Datawarrior	1	0	C=CC[NH+](C[C@H](C)O)C[C@H](C)O	C=CCN(C[C@H](C)O)C[C@H](C)O	mol3201	C=CCN(CC(C)O)CC(C)O
9.33	Datawarrior	1	0	CC(C)[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)N(C[C@H](C)O)C[C@H](C)O	mol12885	CC(O)CN(CC(C)O)C(C)C
9.0	Datawarrior	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
8.9	Datawarrior	1	0	CCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCN(C[C@H](C)O)C[C@@H](C)O	mol3167	CCCN(CC(C)O)CC(C)O
9.2	Datawarrior	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
8.27	Datawarrior	1	0	CCCC(=O)O[C@@H](C)C[NH+](C)C	CCCC(=O)O[C@@H](C)CN(C)C	mol5880	CCCC(=O)OC(C)CN(C)C
7.96	Datawarrior	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
8.55	Datawarrior	1	0	C=CC(=O)OCC[NH+](CC)CC	C=CC(=O)OCCN(CC)CC	mol12887	C=CC(=O)OCCN(CC)CC
10.6	Datawarrior	0	-1	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	CCCCCCNCCC(=O)[O-]	mol12888	CCCCCCNCCC(=O)O
3.61	Datawarrior	1	0	CCCCCC[NH2+]CCC(=O)O	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	mol12888	CCCCCCNCCC(=O)O
11.02	Datawarrior	0	-1	[NH3+]CCCCCCCCC(=O)[O-],NCCCCCCCCC(=O)O	NCCCCCCCCC(=O)[O-]	mol12889	NCCCCCCCCC(=O)O
4.53	Datawarrior	1	0	[NH3+]CCCCCCCCC(=O)O	[NH3+]CCCCCCCCC(=O)[O-],NCCCCCCCCC(=O)O	mol12889	NCCCCCCCCC(=O)O
9.27	Datawarrior	0	-1	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	NCCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
4.12	Datawarrior	1	0	[NH3+]CCC#CC#CCCC(=O)O	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
9.3	Datawarrior	1	0	CC(C)C(=O)C(C)(C)C[NH+](C)C	CC(C)C(=O)C(C)(C)CN(C)C	mol12891	CC(C)C(=O)C(C)(C)CN(C)C
9.71	Datawarrior	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
3.52	Datawarrior	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
9.55	Datawarrior	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
9.4	Datawarrior	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
2.57	Datawarrior	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
8.63	Datawarrior	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
6.1	Datawarrior	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
10.2	Datawarrior	1	0	C[NH+](C)/N=C(\N)CC[Si](C)(C)C,CN(C)/[NH+]=C(\N)CC[Si](C)(C)C	CN(C)/N=C(\N)CC[Si](C)(C)C	mol12896	CN(C)/N=C(\N)CC[Si](C)(C)C
2.5	Datawarrior	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
8.9	Datawarrior	0	-1	NC(=O)NOCC[C@H]([NH3+])C(=O)[O-],NC(=O)NOCC[C@H](N)C(=O)O	NC(=O)NOCC[C@H](N)C(=O)[O-]	mol12897	NC(=O)NOCCC(N)C(=O)O
4.89	Datawarrior	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
5.21	Datawarrior	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
8.68	Datawarrior	1	0	CN(C)CCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCNC(=O)/C=N/O	C[NH+](C)CCCNC(=O)/C=N/[O-],CN(C)CCCNC(=O)/C=N/O	mol12900	CN(C)CCCNC(=O)/C=N/O
9.78	Datawarrior	0	-1	C[NH+](C)CCCNC(=O)/C=N/[O-],CN(C)CCCNC(=O)/C=N/O	CN(C)CCCNC(=O)/C=N/[O-]	mol12900	CN(C)CCCNC(=O)/C=N/O
4.95	Datawarrior	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
-1.7	Datawarrior	4	3	C1[NH+]2C[NH+]3C[NH+]1C[NH+](C2)C3	C1N2C[NH+]3C[NH+]1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
9.44	Datawarrior	1	0	C1C[NH+]2CC[C@@H]3OC[C@H]1[C@@H]32	C1CN2CC[C@@H]3OC[C@H]1[C@@H]32	mol12901	C1CN2CC[C@@H]3OC[C@H]1[C@@H]32
7.82	Datawarrior	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
3.26	Datawarrior	0	-1	O=C(O)c1ccc(=O)oc1	O=C([O-])c1ccc(=O)oc1	mol9525	O=C(O)c1ccc(=O)oc1
5.15	Datawarrior	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
1.5	Datawarrior	0	-1	O=C(O)c1cc(=O)cco1	O=C([O-])c1cc(=O)cco1	mol9526	O=C(O)c1cc(=O)cco1
2.72	Datawarrior	0	-1	O=C1CC(=O)CS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CC(=O)C1,O=C1[CH-]C(=O)CS(=O)(=O)C1	mol12904	O=C1CC(=O)CS(=O)(=O)C1
10.15	Datawarrior	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
5.62	Datawarrior	0	-1	C[C@H]1C[C@H](C)C(=O)CC1=O	C[C-]1C[C@H](C)C(=O)CC1=O,C[C@H]1C[C@H](C)C(=O)[CH-]C1=O	mol12906	CC1CC(C)C(=O)CC1=O
9.12	Datawarrior	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
7.26	Datawarrior	0	-1	Cc1cccc(=O)c(O)c1	Cc1cccc(=O)c([O-])c1	mol10398	Cc1cccc(=O)c(O)c1
7.32	Datawarrior	0	-1	Cc1ccc(O)c(=O)cc1	Cc1ccc([O-])c(=O)cc1	mol10399	Cc1ccc(O)c(=O)cc1
7.92	Datawarrior	0	-1	Cc1ccccc(=O)c1O	Cc1ccccc(=O)c1[O-]	mol10397	Cc1ccccc(=O)c1O
4.27	Datawarrior	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.8	Datawarrior	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.28	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.88	Datawarrior	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol12908	C[C@@H]1CCC[C@H](C(=O)O)C1
4.37	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
5.04	Datawarrior	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
4.89	Datawarrior	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
3.92	Datawarrior	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
5.04	Datawarrior	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
4.74	Datawarrior	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
4.74	Datawarrior	0	-1	C[C@H]1CC[C@H](C)C1C(=O)O	C[C@H]1CC[C@H](C)C1C(=O)[O-]	mol12913	C[C@H]1CC[C@H](C)C1C(=O)O
4.69	Datawarrior	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
5.4	Datawarrior	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
5.13	Datawarrior	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
5.21	Datawarrior	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
10.37	Datawarrior	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
7.9	Datawarrior	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
10.23	Datawarrior	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.16	Datawarrior	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.24	Datawarrior	0	-1	COc1ccc(O)cc1C	COc1ccc([O-])cc1C	mol10436	COc1ccc(O)cc1C
3.5	Datawarrior	0	-1	CC[C@H]1C(=O)[C@@H](CC)C1=O	CC[C-]1C(=O)C(CC)C1=O	mol12918	CCC1C(=O)C(CC)C1=O
10.21	Datawarrior	0	-1	CC(=O)[C@H]1CCCCC1=O	[CH2-]C(=O)[C@H]1CCCCC1=O,CC(=O)[C@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol10450	CC(=O)C1CCCCC1=O
3.89	Datawarrior	0	-1	O=C(O)Cc1ccc(Cl)s1	O=C([O-])Cc1ccc(Cl)s1	mol9871	O=C(O)Cc1ccc(Cl)s1
3.96	Datawarrior	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
4.45	Datawarrior	0	-1	O=C(O)CCc1ccsc1	O=C([O-])CCc1ccsc1	mol12922	O=C(O)CCc1ccsc1
4.19	Datawarrior	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
4.25	Datawarrior	0	-1	O=C(O)/C=C/c1cccs1	O=C([O-])/C=C/c1cccs1	mol12924	O=C(O)/C=C/c1cccs1
4.34	Datawarrior	0	-1	O=C(O)CCc1cccs1	O=C([O-])CCc1cccs1	mol12925	O=C(O)CCc1cccs1
7.4	Datawarrior	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
3.8	Datawarrior	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.98	Datawarrior	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
6.6	Datawarrior	0	-1	O=Cc1ccc(O)cc1Cl	O=Cc1ccc([O-])cc1Cl	mol10059	O=Cc1ccc(O)cc1Cl
3.9	Datawarrior	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
4.16	Datawarrior	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
3.83	Datawarrior	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.99	Datawarrior	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
6.32	Datawarrior	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
7.4	Datawarrior	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
3.79	Datawarrior	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.99	Datawarrior	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
8.62	Datawarrior	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
6.61	Datawarrior	0	-1	O=Cc1cccc(Cl)c1O	O=Cc1cccc(Cl)c1[O-]	mol10061	O=Cc1cccc(Cl)c1O
9.09	Datawarrior	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
4.9	Datawarrior	0	-1	O=c1ccc(O)c(Br)cc1	O=c1ccc([O-])c(Br)cc1	mol12927	O=c1ccc(O)c(Br)cc1
5.96	Datawarrior	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
8.75	Datawarrior	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
1.86	Datawarrior	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
1.82	Datawarrior	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.47	Datawarrior	0	-1	Cc1ccccc1[S@](=O)O	Cc1ccccc1[S@](=O)[O-]	mol12928	Cc1ccccc1S(=O)O
4.8	Datawarrior	0	-1	Cc1cccc([Se@](=O)O)c1	Cc1cccc([Se@](=O)[O-])c1	mol12929	Cc1cccc([Se](=O)O)c1
4.88	Datawarrior	0	-1	Cc1ccc([Se@](=O)O)cc1	Cc1ccc([Se@](=O)[O-])cc1	mol10191	Cc1ccc([Se](=O)O)cc1
8.28	Datawarrior	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
2.95	Datawarrior	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.6	Datawarrior	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
2.93	Datawarrior	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.93	Datawarrior	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
8.26	Datawarrior	0	-1	O=Cc1c(O)cccc1Cl	O=Cc1c([O-])cccc1Cl	mol10060	O=Cc1c(O)cccc1Cl
7.6	Datawarrior	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
10.1	Datawarrior	0	-1	CCc1cc(C)cc(O)c1	CCc1cc(C)cc([O-])c1	mol1372	CCc1cc(C)cc(O)c1
10.64	Datawarrior	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.55	Datawarrior	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.9	Datawarrior	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
7.85	Datawarrior	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
6.0	Datawarrior	0	-1	Cc1cc(I)c(O)c(I)c1	Cc1cc(I)c([O-])c(I)c1	mol12930	Cc1cc(I)c(O)c(I)c1
7.6	Datawarrior	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
5.33	Datawarrior	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
7.67	Datawarrior	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
7.31	Datawarrior	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
6.12	Datawarrior	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
7.7	Datawarrior	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
5.76	Datawarrior	0	-1	O=c1cccc(O)cc1O	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	mol9955	O=c1cccc(O)cc1O
9.52	Datawarrior	-1	-2	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	O=c1cccc([O-])cc1[O-]	mol9955	O=c1cccc(O)cc1O
6.47	Datawarrior	0	-1	O=c1ccc(O)ccc1O	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	mol9956	O=c1ccc(O)ccc1O
10.1	Datawarrior	-1	-2	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	O=c1ccc([O-])ccc1[O-]	mol9956	O=c1ccc(O)ccc1O
6.72	Datawarrior	0	-1	O=c1ccccc(O)c1O	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	mol9954	O=c1ccccc(O)c1O
11.52	Datawarrior	-1	-2	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	O=c1ccccc([O-])c1[O-]	mol9954	O=c1ccccc(O)c1O
4.31	Datawarrior	0	-1	O=C(O)/C=C/c1ccoc1	O=C([O-])/C=C/c1ccoc1	mol12933	O=C(O)/C=C/c1ccoc1
4.44	Datawarrior	0	-1	O=C(O)CCc1ccoc1	O=C([O-])CCc1ccoc1	mol12934	O=C(O)CCc1ccoc1
4.6	Datawarrior	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
4.82	Datawarrior	0	-1	O=C(O)[C@H]1CCC[C@H](O)C1	O=C([O-])[C@H]1CCC[C@H](O)C1	mol12936	O=C(O)[C@H]1CCC[C@H](O)C1
4.31	Datawarrior	0	-1	COCC1=C(C(=O)O)CC1	COCC1=C(C(=O)[O-])CC1	mol12937	COCC1=C(C(=O)O)CC1
7.3	Datawarrior	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
4.18	Datawarrior	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.29	Datawarrior	0	-1	O=C(O)/C=C/c1ccco1	O=C([O-])/C=C/c1ccco1	mol12939	O=C(O)/C=C/c1ccco1
4.36	Datawarrior	0	-1	O=C(O)CCc1ccco1	O=C([O-])CCc1ccco1	mol12940	O=C(O)CCc1ccco1
4.55	Datawarrior	0	-1	Cc1coc(C)c1C(=O)O	Cc1coc(C)c1C(=O)[O-]	mol12941	Cc1coc(C)c1C(=O)O
2.99	Datawarrior	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.42	Datawarrior	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
4.8	Datawarrior	0	-1	O=C(O)[C@@H]1CCCC[C@@H]1O	O=C([O-])[C@@H]1CCCC[C@@H]1O	mol12942	O=C(O)[C@@H]1CCCC[C@@H]1O
4.68	Datawarrior	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
4.64	Datawarrior	0	-1	Cc1cc(C(=O)O)c(C)o1	Cc1cc(C(=O)[O-])c(C)o1	mol12943	Cc1cc(C(=O)O)c(C)o1
4.57	Datawarrior	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
9.35	Datawarrior	-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
4.84	Datawarrior	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
4.68	Datawarrior	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
4.54	Datawarrior	0	-1	O=C(O)C1=C(CO)CCC1	O=C([O-])C1=C(CO)CCC1	mol12945	O=C(O)C1=C(CO)CCC1
4.39	Datawarrior	0	-1	O=C(O)C[C@@H]1CCCCO1	O=C([O-])C[C@@H]1CCCCO1	mol12946	O=C(O)CC1CCCCO1
9.28	Datawarrior	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
7.45	Datawarrior	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
8.55	Datawarrior	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
10.84	Datawarrior	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
3.41	Datawarrior	0	-1	COc1csc(C(=O)O)c1	COc1csc(C(=O)[O-])c1	mol12949	COc1csc(C(=O)O)c1
4.0	Datawarrior	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
2.23	Datawarrior	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
2.16	Datawarrior	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
2.83	Datawarrior	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
3.44	Datawarrior	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
7.69	Datawarrior	0	-1	Nc1nnc(S(N)(=O)=O)s1	[NH-]S(=O)(=O)c1nnc(N)s1	mol12954	Nc1nnc(S(N)(=O)=O)s1
5.35	Datawarrior	0	-1	COc1nc([N+](=O)[O-])n[nH]1	COc1nc([N+](=O)[O-])n[n-]1	mol12955	COc1nc([N+](=O)[O-])n[nH]1
5.36	Datawarrior	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
3.49	Datawarrior	1	0	CCCCc1ccc[nH+]n1,CCCCc1cccn[nH+]1	CCCCc1cccnn1	mol4019	CCCCc1cccnn1
7.25	Datawarrior	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
4.73	Datawarrior	1	0	CCc1cc(C)n[nH+]c1C,CCc1cc(C)[nH+]nc1C	CCc1cc(C)nnc1C	mol4032	CCc1cc(C)nnc1C
4.25	Datawarrior	1	0	CCCc1ccc(C)n[nH+]1,CCCc1ccc(C)[nH+]n1	CCCc1ccc(C)nn1	mol4043	CCCc1ccc(C)nn1
8.72	Datawarrior	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
9.33	Datawarrior	1	0	Cc1ccc(N)cc1C[NH3+],Cc1ccc([NH3+])cc1CN	Cc1ccc(N)cc1CN	mol12957	Cc1ccc(N)cc1CN
4.67	Datawarrior	2	1	Cc1ccc([NH3+])cc1C[NH3+]	Cc1ccc(N)cc1C[NH3+],Cc1ccc([NH3+])cc1CN	mol12957	Cc1ccc(N)cc1CN
9.77	Datawarrior	1	0	Cc1cc(N)ccc1C[NH3+],Cc1cc([NH3+])ccc1CN	Cc1cc(N)ccc1CN	mol12958	Cc1cc(N)ccc1CN
4.26	Datawarrior	2	1	Cc1cc([NH3+])ccc1C[NH3+]	Cc1cc(N)ccc1C[NH3+],Cc1cc([NH3+])ccc1CN	mol12958	Cc1cc(N)ccc1CN
9.77	Datawarrior	1	0	Cc1ccc(C[NH3+])cc1N,Cc1ccc(CN)cc1[NH3+]	Cc1ccc(CN)cc1N	mol12959	Cc1ccc(CN)cc1N
4.26	Datawarrior	2	1	Cc1ccc(C[NH3+])cc1[NH3+]	Cc1ccc(C[NH3+])cc1N,Cc1ccc(CN)cc1[NH3+]	mol12959	Cc1ccc(CN)cc1N
9.98	Datawarrior	1	0	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	NCCCc1ccncc1	mol12960	NCCCc1ccncc1
5.51	Datawarrior	2	1	[NH3+]CCCc1cc[nH+]cc1	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1
10.05	Datawarrior	1	0	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	NCCCc1cccnc1	mol12961	NCCCc1cccnc1
5.19	Datawarrior	2	1	[NH3+]CCCc1ccc[nH+]c1	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	mol12961	NCCCc1cccnc1
10.1	Datawarrior	1	0	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	NCCCc1ccccn1	mol12962	NCCCc1ccccn1
4.98	Datawarrior	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	mol12962	NCCCc1ccccn1
6.37	Datawarrior	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
3.73	Datawarrior	2	1	C[NH+](C)c1ccc([NH3+])cc1	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	mol3346	CN(C)c1ccc(N)cc1
7.02	Datawarrior	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
4.4	Datawarrior	1	0	N#C[C@@H]([NH3+])c1ccccc1	N#C[C@@H](N)c1ccccc1	mol6262	N#CC(N)c1ccccc1
7.12	Datawarrior	1	0	CCCCCn1cc[nH+]c1	CCCCCn1ccnc1	mol12964	CCCCCn1ccnc1
9.33	Datawarrior	1	0	Nc1cc(C[NH3+])ccc1Cl,NCc1ccc(Cl)c([NH3+])c1	NCc1ccc(Cl)c(N)c1	mol12965	NCc1ccc(Cl)c(N)c1
3.71	Datawarrior	2	1	[NH3+]Cc1ccc(Cl)c([NH3+])c1	Nc1cc(C[NH3+])ccc1Cl,NCc1ccc(Cl)c([NH3+])c1	mol12965	NCc1ccc(Cl)c(N)c1
9.54	Datawarrior	1	0	Nc1cc(Cl)cc(C[NH3+])c1,NCc1cc([NH3+])cc(Cl)c1	NCc1cc(N)cc(Cl)c1	mol12967	NCc1cc(N)cc(Cl)c1
3.54	Datawarrior	2	1	[NH3+]Cc1cc([NH3+])cc(Cl)c1	Nc1cc(Cl)cc(C[NH3+])c1,NCc1cc([NH3+])cc(Cl)c1	mol12967	NCc1cc(N)cc(Cl)c1
9.0	Datawarrior	1	0	CCCCSC1=[NH+]CCN1	CCCCSC1=NCCN1	mol12969	CCCCSC1=NCCN1
3.15	Datawarrior	1	0	Cc1cc(C)n(C)c(=S)[nH+]1	Cc1cc(C)n(C)c(=S)n1	mol4170	Cc1cc(C)n(C)c(=S)n1
-0.5	Datawarrior	1	0	Cc1cc(C(F)(F)F)[nH+][nH]1	Cc1cc(C(F)(F)F)n[nH]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
12.33	Datawarrior	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
2.7	Datawarrior	0	-1	O=C1CS(=O)(=O)NC(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
7.82	Datawarrior	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
8.6	Datawarrior	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.3	Datawarrior	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
10.53	Datawarrior	0	-1	ON=C1CCCC/C1=N\O,[O-]/N=C1\CCCCC1=[NH+]O	[O-]/N=C1\CCCCC1=NO	mol12972	ON=C1CCCC/C1=N\O
12.55	Datawarrior	0	-1	ON=C1CCCC/C1=N\O,[O-]/N=C1\CCCCC1=[NH+]O	[O-]/N=C1\CCCCC1=NO	mol12972	ON=C1CCCC/C1=N\O
-0.68	Datawarrior	1	0	COC(=O)c1nccc[nH+]1	COC(=O)c1ncccn1	mol4209	COC(=O)c1ncccn1
1.61	Datawarrior	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
2.6	Datawarrior	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
-0.24	Datawarrior	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
1.03	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
4.74	Datawarrior	0	-1	O=[N+]([O-])Nc1ccccc1	O=[N+]([O-])[N-]c1ccccc1	mol12973	O=[N+]([O-])Nc1ccccc1
7.0	Datawarrior	0	-1	Cn1cc([NH3+])cc1C(=O)[O-],Cn1cc(N)cc1C(=O)O	Cn1cc(N)cc1C(=O)[O-]	mol12974	Cn1cc(N)cc1C(=O)O
3.5	Datawarrior	1	0	Cn1cc([NH3+])cc1C(=O)O	Cn1cc([NH3+])cc1C(=O)[O-],Cn1cc(N)cc1C(=O)O	mol12974	Cn1cc(N)cc1C(=O)O
1.33	Datawarrior	1	0	[NH3+]c1ccc[nH+]c1C(=O)[O-],Nc1ccc[nH+]c1C(=O)O,[NH3+]c1cccnc1C(=O)O	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
7.18	Datawarrior	0	-1	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	Nc1cccnc1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
9.1	Datawarrior	0	-1	Nc1cc[nH+]cc1C(=O)[O-],Nc1ccncc1C(=O)O,[NH3+]c1ccncc1C(=O)[O-]	Nc1ccncc1C(=O)[O-]	mol12975	Nc1ccncc1C(=O)O
6.7	Datawarrior	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
3.0	Datawarrior	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
5.85	Datawarrior	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
3.5	Datawarrior	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
7.55	Datawarrior	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	Datawarrior	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
6.59	Datawarrior	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
8.2	Datawarrior	0	-1	CCOc1nc([O-])cc[nH+]1,CCOc1nccc(O)n1	CCOc1nccc([O-])n1	mol12979	CCOc1nccc(O)n1
1.6	Datawarrior	1	0	COc1nc(O)cc(C)[nH+]1,COc1nc(C)cc(O)[nH+]1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	mol1355	COc1nc(C)cc(O)n1
8.4	Datawarrior	0	-1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	COc1nc(C)cc([O-])n1	mol1355	COc1nc(C)cc(O)n1
10.7	Datawarrior	0	-1	CCOc1ccnc(O)n1	CCOc1ccnc([O-])n1	mol1351	CCOc1ccnc(O)n1
10.06	Datawarrior	0	-1	Cc1cc(O)nc(=O)n1C	Cc1cc([O-])nc(=O)n1C	mol12980	Cc1cc(O)nc(=O)n1C
10.13	Datawarrior	0	-1	Cc1cc([O-])n(C)c(=O)[nH+]1,Cc1cc(O)n(C)c(=O)n1	Cc1cc([O-])n(C)c(=O)n1	mol12981	Cc1cc(O)n(C)c(=O)n1
8.35	Datawarrior	0	-1	Cc1csc(S(N)(=O)=O)n1	Cc1csc(S([NH-])(=O)=O)n1	mol12982	Cc1csc(S(N)(=O)=O)n1
7.1	Datawarrior	1	0	CC(=O)N1CC[NH+](C)CC1	CC(=O)N1CCN(C)CC1	mol12983	CC(=O)N1CCN(C)CC1
12.45	Datawarrior	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02	Datawarrior	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.0	Datawarrior	1	0	Cc1[nH][nH+]c(O)c1C(C)C	Cc1[nH]nc(O)c1C(C)C	mol12984	Cc1[nH]nc(O)c1C(C)C
2.8	Datawarrior	1	0	C=CCc1c(C)[nH][nH+]c1O	C=CCc1c(O)n[nH]c1C	mol12985	C=CCc1c(O)n[nH]c1C
2.8	Datawarrior	1	0	CCCc1c(C)[nH][nH+]c1O	CCCc1c(O)n[nH]c1C	mol12986	CCCc1c(O)n[nH]c1C
2.9	Datawarrior	1	0	CC(C)(C)c1cc(O)[nH][nH+]1	CC(C)(C)c1cc([O-])[nH][nH+]1,CC(C)(C)c1cc(O)[nH]n1	mol12987	CC(C)(C)c1cc(O)[nH]n1
3.5	Datawarrior	1	0	CCc1c(C)[nH+]n(C)c1O	CCc1c(C)[nH+]n(C)c1[O-],CCc1c(C)nn(C)c1O	mol12988	CCc1c(C)nn(C)c1O
3.8	Datawarrior	1	0	CNC(=O)c1cc[nH+]cc1	CNC(=O)c1ccncc1	mol12989	CNC(=O)c1ccncc1
5.87	Datawarrior	1	0	CC(=O)Nc1cc[nH+]cc1	CC(=O)Nc1ccncc1	mol3599	CC(=O)Nc1ccncc1
5.08	Datawarrior	1	0	NC(=O)Cc1cc[nH+]cc1	NC(=O)Cc1ccncc1	mol12990	NC(=O)Cc1ccncc1
2.4	Datawarrior	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
8.8	Datawarrior	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
4.09	Datawarrior	1	0	CC(=O)Nc1cccc[nH+]1	CC(=O)Nc1ccccn1	mol1258	CC(=O)Nc1ccccn1
4.34	Datawarrior	1	0	NC(=O)Cc1cccc[nH+]1	NC(=O)Cc1ccccn1	mol12993	NC(=O)Cc1ccccn1
4.0	Datawarrior	1	0	Cc1cc(C)n(C)c(=O)[nH+]1	Cc1cc(C)n(C)c(=O)n1	mol4169	Cc1cc(C)n(C)c(=O)n1
4.44	Datawarrior	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.72	Datawarrior	1	0	NC(=O)Cc1ccc[nH+]c1	NC(=O)Cc1cccnc1	mol12994	NC(=O)Cc1cccnc1
10.0	Datawarrior	0	-1	Cc1cccc(/C=N/O)n1,Cc1cccc(/C=N/[O-])[nH+]1	Cc1cccc(/C=N/[O-])n1	mol12995	Cc1cccc(/C=N/O)n1
10.5	Datawarrior	0	-1	Cc1ccc[nH+]c1/C=N/[O-],Cc1cccnc1/C=N/O	Cc1cccnc1/C=N/[O-]	mol12996	Cc1cccnc1/C=N/O
4.97	Datawarrior	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
8.13	Datawarrior	1	0	COCCc1[nH]cc(C)[nH+]1	COCCc1nc(C)c[nH]1	mol12997	COCCc1nc(C)c[nH]1
5.15	Datawarrior	1	0	CCCn1cc[nH+]c1C=O	CCCn1ccnc1C=O	mol12998	CCCn1ccnc1C=O
7.04	Datawarrior	1	0	CCCn1cc[nH+]c1CO	CCCn1ccnc1CO	mol12999	CCCn1ccnc1CO
8.27	Datawarrior	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
7.75	Datawarrior	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
2.27	Datawarrior	1	0	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	CN(C)c1cccc[n+]1[O-]	mol13001	CN(C)c1cccc[n+]1O
-0.67	Datawarrior	1	0	Cc1cc(C#N)cc[n+]1O	Cc1cc(C#N)cc[n+]1[O-]	mol13002	Cc1cc(C#N)cc[n+]1O
8.7	Datawarrior	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
10.8	Datawarrior	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
9.48	Datawarrior	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
8.7	Datawarrior	0	-1	CCn1ccc(O)nc1=S	CCn1ccc([O-])nc1=S	mol13005	CCn1ccc(O)nc1=S
8.65	Datawarrior	0	-1	CCn1c(S)nccc1=O	CCn1c([S-])nccc1=O	mol13006	CCn1c(S)nccc1=O
7.95	Datawarrior	-1	-2	O=C1C(=NO)CC/C1=N\[O-]	O=C1C(=N[O-])CC/C1=N\[O-]	mol13007	O=C1C(=NO)CC/C1=N\O
8.4	Datawarrior	0	-1	O=C1C=CC(=O)/C(=N/O)N1	O=C1C=CC(=O)/C(=N/[O-])N1	mol13008	O=C1C=CC(=O)/C(=N/O)N1
5.8	Datawarrior	0	-1	CC(=O)N[C@@H]1CONC1=O	CC(=O)N[C@@H]1CO[N-]C1=O,CC(=O)[N-][C@@H]1CONC1=O	mol13009	CC(=O)NC1CONC1=O
-1.7	Datawarrior	1	0	O=[N+]([O-])c1cc[n+](O)cc1	O=[N+]([O-])c1cc[n+]([O-])cc1	mol13010	O=[N+]([O-])c1cc[n+](O)cc1
2.88	Datawarrior	0	-1	CN(c1nnn[nH]1)[N+](=O)[O-]	CN(c1nnn[n-]1)[N+](=O)[O-]	mol13011	CN(c1nnn[nH]1)[N+](=O)[O-]
1.7	Datawarrior	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
10.27	Datawarrior	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
9.78	Datawarrior	1	0	Cc1ccc(CC[NH3+])cc1	Cc1ccc(CCN)cc1	mol13014	Cc1ccc(CCN)cc1
9.94	Datawarrior	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
5.15	Datawarrior	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
4.42	Datawarrior	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
9.9	Datawarrior	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
10.14	Datawarrior	1	0	C[C@H]([NH3+])CC1CCCCC1	C[C@H](N)CC1CCCCC1	mol3291	CC(N)CC1CCCCC1
9.75	Datawarrior	1	0	CC[NH2+]Cc1ccccc1	CCNCc1ccccc1	mol2098	CCNCc1ccccc1
5.95	Datawarrior	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
4.17	Datawarrior	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
5.12	Datawarrior	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
3.06	Datawarrior	1	0	C#CC[NH2+]c1ccccc1	C#CCNc1ccccc1	mol3372	C#CCNc1ccccc1
5.72	Datawarrior	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.72	Datawarrior	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
4.92	Datawarrior	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
11.17	Datawarrior	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
6.12	Datawarrior	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
10.23	Datawarrior	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
9.93	Datawarrior	1	0	C[NH2+]Cc1ccc(C)cc1	CNCc1ccc(C)cc1	mol13015	CNCc1ccc(C)cc1
10.47	Datawarrior	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
6.02	Datawarrior	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
10.76	Datawarrior	1	0	C[C@H]1CCCC(C)(C)[NH+]1C	C[C@H]1CCCC(C)(C)N1C	mol3594	CC1CCCC(C)(C)N1C
4.36	Datawarrior	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
4.37	Datawarrior	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
10.38	Datawarrior	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
5.82	Datawarrior	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
5.67	Datawarrior	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
8.97	Datawarrior	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
5.32	Datawarrior	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
10.51	Datawarrior	1	0	C[C@@H]1CCC[C@H]([NH+](C)C)C1	C[C@@H]1CCC[C@H](N(C)C)C1	mol13016	C[C@@H]1CCC[C@H](N(C)C)C1
5.56	Datawarrior	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
10.46	Datawarrior	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
6.0	Datawarrior	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
10.01	Datawarrior	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol3874	CCCCC1CCCN1C
10.65	Datawarrior	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol3873	CCCCN1CCCC1C
10.24	Datawarrior	1	0	C[C@H]1CC[NH+](C)C(C)(C)C1	C[C@H]1CCN(C)C(C)(C)C1	mol3593	CC1CCN(C)C(C)(C)C1
2.56	Datawarrior	1	0	CSc1ccc([NH3+])c(Cl)c1	CSc1ccc(N)c(Cl)c1	mol1655	CSc1ccc(N)c(Cl)c1
10.03	Datawarrior	0	-1	S=CNc1ccccc1Cl	S=C[N-]c1ccccc1Cl	mol13019	S=CNc1ccccc1Cl
2.45	Datawarrior	1	0	CSc1ccc([NH3+])c(I)c1	CSc1ccc(N)c(I)c1	mol1682	CSc1ccc(N)c(I)c1
0.69	Datawarrior	1	0	Cc1cc(Br)c([NH3+])c(Br)c1	Cc1cc(Br)c(N)c(Br)c1	mol1017	Cc1cc(Br)c(N)c(Br)c1
10.89	Datawarrior	0	-1	Fc1cccc(NC=S)c1	Fc1cccc([N-]C=S)c1	mol13020	Fc1cccc(NC=S)c1
11.25	Datawarrior	0	-1	Fc1ccc(NC=S)cc1	Fc1ccc([N-]C=S)cc1	mol13021	Fc1ccc(NC=S)cc1
8.93	Datawarrior	0	-1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	[S-]CCNCc1cccs1	mol13022	SCCNCc1cccs1
10.8	Datawarrior	0	-1	S=CNc1cccc(Cl)c1	S=C[N-]c1cccc(Cl)c1	mol13023	S=CNc1cccc(Cl)c1
3.38	Datawarrior	1	0	CSc1ccc([NH3+])cc1Cl	CSc1ccc(N)cc1Cl	mol1656	CSc1ccc(N)cc1Cl
3.44	Datawarrior	1	0	CSc1ccc([NH3+])cc1I	CSc1ccc(N)cc1I	mol1683	CSc1ccc(N)cc1I
12.46	Datawarrior	0	-1	NC(=S)c1ccc(Br)cc1	[NH-]C(=S)c1ccc(Br)cc1	mol13024	NC(=S)c1ccc(Br)cc1
2.87	Datawarrior	1	0	Cc1c(Br)cc([NH3+])cc1Br	Cc1c(Br)cc(N)cc1Br	mol2396	Cc1c(Br)cc(N)cc1Br
10.9	Datawarrior	0	-1	CC1=CC(C)(C)SC(=S)N1	CC1=CC(C)(C)SC(=S)[N-]1	mol13025	CC1=CC(C)(C)SC(=S)N1
2.95	Datawarrior	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
10.8	Datawarrior	0	-1	S=CNc1ccc(Cl)cc1	S=C[N-]c1ccc(Cl)cc1	mol13026	S=CNc1ccc(Cl)cc1
12.3	Datawarrior	0	-1	S=CNCc1ccccc1	S=C[N-]Cc1ccccc1	mol13027	S=CNCc1ccccc1
11.55	Datawarrior	0	-1	Cc1cccc(NC=S)c1	Cc1cccc([N-]C=S)c1	mol13028	Cc1cccc(NC=S)c1
11.64	Datawarrior	0	-1	Cc1ccc(NC=S)cc1	Cc1ccc([N-]C=S)cc1	mol13029	Cc1ccc(NC=S)cc1
-2.5	Datawarrior	1	0	CNC(=[SH+])c1ccccc1	CNC(=S)c1ccccc1	mol13030	CNC(=S)c1ccccc1
11.56	Datawarrior	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
12.8	Datawarrior	0	-1	Cc1ccc(C(N)=S)cc1	Cc1ccc(C([NH-])=S)cc1	mol13032	Cc1ccc(C(N)=S)cc1
3.83	Datawarrior	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
9.66	Datawarrior	1	0	[NH3+]CCc1ccc(Cl)cc1	NCCc1ccc(Cl)cc1	mol13033	NCCc1ccc(Cl)cc1
3.54	Datawarrior	1	0	Cc1cc(Br)cc(C)c1[NH3+]	Cc1cc(Br)cc(C)c1N	mol2058	Cc1cc(Br)cc(C)c1N
9.65	Datawarrior	1	0	[NH3+]CCc1ccc(Br)cc1	NCCc1ccc(Br)cc1	mol13034	NCCc1ccc(Br)cc1
8.85	Datawarrior	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
9.5	Datawarrior	0	-1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	[S-]CCNc1ccccc1	mol13036	SCCNc1ccccc1
3.78	Datawarrior	1	0	SCC[NH2+]c1ccccc1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	mol13036	SCCNc1ccccc1
5.02	Datawarrior	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
5.84	Datawarrior	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
5.28	Datawarrior	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
4.39	Datawarrior	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.25	Datawarrior	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
3.8	Datawarrior	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
8.7	Datawarrior	1	0	COC(=O)C1=CCC[NH2+]C1	COC(=O)C1=CCCNC1	mol13039	COC(=O)C1=CCCNC1
9.34	Datawarrior	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
8.71	Datawarrior	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
9.87	Datawarrior	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
8.85	Datawarrior	0	-1	C[C@H]1CC(=O)N(O)C1(C)C	C[C@H]1CC(=O)N([O-])C1(C)C	mol10256	CC1CC(=O)N(O)C1(C)C
8.99	Datawarrior	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
8.61	Datawarrior	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.78	Datawarrior	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	mol13043	O/N=C/c1ccc(O)cc1
11.97	Datawarrior	-1	-2	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	[O-]/N=C/c1ccc([O-])cc1	mol13043	O/N=C/c1ccc(O)cc1
8.3	Datawarrior	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
8.6	Datawarrior	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
7.72	Datawarrior	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
3.38	Datawarrior	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
4.84	Datawarrior	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.41	Datawarrior	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
4.45	Datawarrior	1	0	COc1c[nH+]ccc1C=O	COc1cnccc1C=O	mol3713	COc1cnccc1C=O
2.21	Datawarrior	1	0	COC(=O)c1cccc[nH+]1	COC(=O)c1ccccn1	mol3739	COC(=O)c1ccccn1
3.89	Datawarrior	1	0	COc1ccc[nH+]c1C=O	COc1cccnc1C=O	mol3712	COc1cccnc1C=O
1.92	Datawarrior	1	0	O=Cc1cccc(C=O)[nH+]1	O=Cc1cccc(C=O)n1	mol6442	O=Cc1cccc(C=O)n1
3.23	Datawarrior	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
10.0	Datawarrior	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
3.09	Datawarrior	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
4.7	Datawarrior	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.7	Datawarrior	1	0	[NH3+][C@H]1CCC[C@@H](C(=O)O)C1	N[C@H]1CCC[C@@H](C(=O)O)C1,[NH3+][C@H]1CCC[C@@H](C(=O)[O-])C1	mol13046	N[C@H]1CCC[C@@H](C(=O)O)C1
3.85	Datawarrior	1	0	[NH3+][C@H]1CCC[C@H](C(=O)O)C1	[NH3+][C@H]1CCC[C@H](C(=O)[O-])C1,N[C@H]1CCC[C@H](C(=O)O)C1	mol13047	N[C@H]1CCC[C@H](C(=O)O)C1
1.72	Datawarrior	1	0	C[n+]1ccc(C(=O)O)cc1	C[n+]1ccc(C(=O)[O-])cc1	mol13048	C[n+]1ccc(C(=O)O)cc1
0.9	Datawarrior	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
5.8	Datawarrior	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
2.66	Datawarrior	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
10.02	Datawarrior	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.4	Datawarrior	1	0	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)O	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	mol13049	C=C1CC1CC(N)C(=O)O
9.37	Datawarrior	0	-1	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	C=C1C[C@H]1C[C@@H](N)C(=O)[O-]	mol13049	C=C1CC1CC(N)C(=O)O
8.72	Datawarrior	0	-1	O=C([O-])C[NH+]=C1CCCC1,O=C(O)CN=C1CCCC1	O=C([O-])CN=C1CCCC1	mol5367	O=C(O)CN=C1CCCC1
10.35	Datawarrior	0	-1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	O=C([O-])CN1CCCCC1	mol6332	O=C(O)CN1CCCCC1
10.4	Datawarrior	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
9.7	Datawarrior	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
4.87	Datawarrior	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.08	Datawarrior	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
10.1	Datawarrior	0	-1	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[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
3.59	Datawarrior	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
2.29	Datawarrior	1	0	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)[O-])c1	mol13053	C[n+]1cccc(C(=O)O)c1
4.6	Datawarrior	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
3.92	Datawarrior	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
1.18	Datawarrior	1	0	CCOc1cccc[n+]1O	CCOc1cccc[n+]1[O-]	mol13056	CCOc1cccc[n+]1O
9.07	Datawarrior	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
9.7	Datawarrior	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
5.24	Datawarrior	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.64	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
6.34	Datawarrior	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
3.61	Datawarrior	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
4.15	Datawarrior	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
5.93	Datawarrior	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
10.42	Datawarrior	1	0	C[NH+](C)[C@H]1CCCC[C@@H]1O	CN(C)[C@H]1CCCC[C@@H]1O	mol13061	CN(C)[C@H]1CCCC[C@@H]1O
10.4	Datawarrior	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
5.28	Datawarrior	1	0	Cc1cc([NH3+])c(O)cc1C	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	mol3359	Cc1cc(N)c(O)cc1C
7.1	Datawarrior	1	0	CC1(C)CC(=O)C(C)(C)[NH2+]1	CC1(C)CC(=O)C(C)(C)N1	mol13062	CC1(C)CC(=O)C(C)(C)N1
3.42	Datawarrior	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
3.72	Datawarrior	1	0	C[NH+](CO)c1ccccc1	CN(CO)c1ccccc1	mol13064	CN(CO)c1ccccc1
9.85	Datawarrior	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
8.94	Datawarrior	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
2.31	Datawarrior	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
4.51	Datawarrior	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
10.94	Datawarrior	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
11.48	Datawarrior	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.35	Datawarrior	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
4.6	Datawarrior	1	0	C[NH+](O)Cc1ccccc1	CN(O)Cc1ccccc1	mol13067	CN(O)Cc1ccccc1
4.4	Datawarrior	1	0	Cc1ccc(CO[NH3+])cc1	Cc1ccc(CON)cc1	mol13068	Cc1ccc(CON)cc1
5.9	Datawarrior	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
10.84	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.45	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.39	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.42	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
2.27	Datawarrior	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
5.25	Datawarrior	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
9.67	Datawarrior	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
5.71	Datawarrior	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
4.09	Datawarrior	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
5.57	Datawarrior	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
10.16	Datawarrior	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
8.7	Datawarrior	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
4.21	Datawarrior	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol13072	C[N+](C)(O)c1ccccc1
9.27	Datawarrior	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.19	Datawarrior	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.1	Datawarrior	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
10.54	Datawarrior	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
9.8	Datawarrior	0	-1	O/N=C(/Cl)c1ccccc1	[O-]/N=C(/Cl)c1ccccc1	mol13075	O/N=C(/Cl)c1ccccc1
7.3	Datawarrior	0	-1	O=C(NBr)c1ccccc1	O=C([N-]Br)c1ccccc1	mol13076	O=C(NBr)c1ccccc1
4.22	Datawarrior	1	0	[NH3+]OCc1ccc(Cl)cc1	NOCc1ccc(Cl)cc1	mol13077	NOCc1ccc(Cl)cc1
4.09	Datawarrior	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
3.1	Datawarrior	1	0	C[S@+]([O-])Cc1cccc[nH+]1	C[S@+]([O-])Cc1ccccn1	mol13078	C[S+]([O-])Cc1ccccn1
8.57	Datawarrior	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
2.22	Datawarrior	1	0	OC[NH2+]c1ccc(Cl)cc1	OCNc1ccc(Cl)cc1	mol13080	OCNc1ccc(Cl)cc1
10.04	Datawarrior	0	-1	[NH3+]Cc1ccc(F)c([O-])c1,NCc1ccc(F)c(O)c1	NCc1ccc(F)c([O-])c1	mol13082	NCc1ccc(F)c(O)c1
8.0	Datawarrior	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
1.68	Datawarrior	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-]
6.0	Datawarrior	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
2.86	Datawarrior	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
3.54	Datawarrior	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-]
2.95	Datawarrior	1	0	C[C@@]1(C(=O)O)CCC=[N+]1O	C[C@@]1(C(=O)[O-])CCC=[N+]1O,C[C@@]1(C(=O)O)CCC=[N+]1[O-]	mol13084	CC1(C(=O)O)CCC=[N+]1[O-]
2.95	Datawarrior	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
0.41	Datawarrior	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
8.31	Datawarrior	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
7.15	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.13	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
5.28	Datawarrior	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
-0.48	Datawarrior	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol13086	O=C(O)c1cc[n+](O)cc1
3.44	Datawarrior	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
6.33	Datawarrior	0	-1	CCN(CC)c1nnn[nH]1	CCN(CC)c1nnn[n-]1	mol13087	CCN(CC)c1nnn[nH]1
9.39	Datawarrior	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
-2.8	Datawarrior	2	1	C[NH+](C)CCc1n[nH+]n[nH]1,CN(C)CCc1n[nH+][nH+][nH]1,CN(C)CCc1[nH][nH+]n[nH+]1,C[NH+](C)CCc1nn[nH+][nH]1,C[NH+](C)CCc1[nH]nn[nH+]1,CN(C)CCc1[nH]n[nH+][nH+]1	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	mol13088	CN(C)CCc1nnn[nH]1
4.59	Datawarrior	1	0	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	CN(C)CCc1nnn[nH]1	mol13088	CN(C)CCc1nnn[nH]1
2.38	Datawarrior	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
4.77	Datawarrior	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
11.3	Datawarrior	-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	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
4.03	Datawarrior	0	-1	Cn1nc(Cl)nc1NN=O	Cn1nc(Cl)nc1[N-]N=O	mol13092	Cn1nc(Cl)nc1NN=O
10.79	Datawarrior	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
11.69	Datawarrior	1	0	C1CNCC[NH2+]CCNC1,C1CNCCNCC[NH2+]C1	C1CNCCNCCNC1	mol13094	C1CNCCNCCNC1
6.75	Datawarrior	2	1	C1CNCC[NH2+]CC[NH2+]C1,C1C[NH2+]CCNCC[NH2+]C1	C1CNCC[NH2+]CCNC1,C1CNCCNCC[NH2+]C1	mol13094	C1CNCCNCCNC1
8.7	Datawarrior	1	0	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	CNNC1CCN(C)CC1	mol5810	CNNC1CCN(C)CC1
5.95	Datawarrior	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
11.13	Datawarrior	0	-1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	CCNc1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
3.1	Datawarrior	1	0	CCNc1ccnc(S)[nH+]1,CC[NH2+]c1ccnc(S)n1,CCNc1cc[nH+]c(S)n1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
-0.22	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.27	Datawarrior	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-]
11.04	Datawarrior	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.48	Datawarrior	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.67	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.84	Datawarrior	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.86	Datawarrior	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
11.5	Datawarrior	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.27	Datawarrior	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.64	Datawarrior	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
4.76	Datawarrior	1	0	Cc1cn(C)c(=O)[nH+]c1N,Cc1cn(C)c(=O)nc1[NH3+]	Cc1cn(C)c(=O)nc1N	mol4070	Cc1cn(C)c(=O)nc1N
4.47	Datawarrior	1	0	CNc1ccn(C)c(=O)[nH+]1,C[NH2+]c1ccn(C)c(=O)n1	CNc1ccn(C)c(=O)n1	mol4161	CNc1ccn(C)c(=O)n1
4.58	Datawarrior	1	0	CCNc1ccnc(O)[nH+]1,CCNc1cc[nH+]c(O)n1,CC[NH2+]c1ccnc(O)n1	CCNc1ccnc(O)n1,CC[NH2+]c1ccnc([O-])n1	mol4187	CCNc1ccnc(O)n1
3.49	Datawarrior	0	-1	CC(C)(C)OOCC(=O)O	CC(C)(C)OOCC(=O)[O-]	mol13095	CC(C)(C)OOCC(=O)O
11.8	Datawarrior	0	-1	CC(=O)[C@@H](C)C(=O)C(C)C	CC(=O)[C-](C)C(=O)C(C)C,CC(=O)[C@@H](C)C(=O)[C-](C)C,[CH2-]C(=O)[C@@H](C)C(=O)C(C)C	mol10462	CC(=O)C(C)C(=O)C(C)C
9.94	Datawarrior	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
4.88	Datawarrior	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
2.54	Datawarrior	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
4.76	Datawarrior	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.58	Datawarrior	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
4.55	Datawarrior	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
9.07	Datawarrior	0	-1	CC(=O)CC(=O)CC(C)C	[CH2-]C(=O)CC(=O)CC(C)C,CC(=O)CC(=O)[CH-]C(C)C,CC(=O)[CH-]C(=O)CC(C)C	mol10461	CC(=O)CC(=O)CC(C)C
12.85	Datawarrior	0	-1	CC(=O)C(C(C)=O)C(C)C	[CH2-]C(=O)C(C(C)=O)C(C)C,CC(=O)[C-](C(C)=O)C(C)C	mol10464	CC(=O)C(C(C)=O)C(C)C
4.89	Datawarrior	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
6.09	Datawarrior	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
10.85	Datawarrior	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
10.97	Datawarrior	0	-1	C=C(/C=C(\C)O)C(C)(C)C	C=C(/C=C(\C)[O-])C(C)(C)C	mol13103	C=C(/C=C(/C)O)C(C)(C)C
3.6	Datawarrior	0	-1	N#CC(C#N)C(C#N)C#N	N#C[C-](C#N)C(C#N)C#N	mol13104	N#CC(C#N)C(C#N)C#N
10.4	Datawarrior	1	0	CC(C)NCC[NH2+]C(C)C	CC(C)NCCNC(C)C	mol3123	CC(C)NCCNC(C)C
7.59	Datawarrior	2	1	CC(C)[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]C(C)C	mol3123	CC(C)NCCNC(C)C
8.31	Datawarrior	1	0	CC(C)(C)N[NH2+]C(C)(C)C	CC(C)(C)NNC(C)(C)C	mol13105	CC(C)(C)NNC(C)(C)C
7.31	Datawarrior	2	1	CC[NH+](CC)[NH+](CC)CC	CCN(CC)[NH+](CC)CC	mol13106	CCN(CC)N(CC)CC
7.05	Datawarrior	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
9.29	Datawarrior	1	0	CC[NH+](CC)CCCC#N	CCN(CC)CCCC#N	mol3178	CCN(CC)CCCC#N
10.27	Datawarrior	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
7.53	Datawarrior	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
8.32	Datawarrior	2	1	CC[NH2+]CC#CC[NH2+]CC	CCNCC#CC[NH2+]CC	mol13108	CCNCC#CCNCC
5.6	Datawarrior	0	-1	CCP(=S)(CC)C(=S)NN	CCP(=S)(CC)C(=S)[N-]N	mol13109	CCP(=S)(CC)C(=S)NN
2.12	Datawarrior	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
8.26	Datawarrior	0	-1	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	NC(=O)[C@@H](O)[C@H](N)C(=O)[O-]	mol13110	NC(=O)[C@@H](O)[C@H](N)C(=O)O
2.31	Datawarrior	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
7.17	Datawarrior	0	-1	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@H](N)[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
6.75	Datawarrior	0	-1	CC(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9229	CC(C)C([N+](=O)[O-])[N+](=O)[O-]
5.2	Datawarrior	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
3.71	Datawarrior	0	-1	CN(C)C(=S)NCC(=O)O	CN(C)C(=S)NCC(=O)[O-]	mol9508	CN(C)C(=S)NCC(=O)O
10.98	Datawarrior	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
2.2	Datawarrior	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
9.13	Datawarrior	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-]	mol13113	NC(=O)CCC(N)C(=O)O
8.27	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	NC(=O)[C@@H](N)CCC(=O)[O-]	mol5408	NC(=O)C(N)CCC(=O)O
3.01	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CCC(=O)O	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	mol5408	NC(=O)C(N)CCC(=O)O
9.92	Datawarrior	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
8.31	Datawarrior	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
10.47	Datawarrior	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
3.04	Datawarrior	1	0	C#CC[NH+](CC#C)CC#C	C#CCN(CC#C)CC#C	mol3203	C#CCN(CC#C)CC#C
11.86	Datawarrior	1	0	CC(C)[NH+](C(C)C)C(C)C	CC(C)N(C(C)C)C(C)C	mol13115	CC(C)N(C(C)C)C(C)C
11.2	Datawarrior	1	0	CCC(C)(C)[NH+](C)C(C)C	CCC(C)(C)N(C)C(C)C	mol13116	CCC(C)(C)N(C)C(C)C
8.7	Datawarrior	1	0	C#CC(C)(C)[NH+](C)C(C)C	C#CC(C)(C)N(C)C(C)C	mol13117	C#CC(C)(C)N(C)C(C)C
10.06	Datawarrior	1	0	CC(C)C(C(C)C)[NH+](C)C	CC(C)C(C(C)C)N(C)C	mol931	CC(C)C(C(C)C)N(C)C
4.3	Datawarrior	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
6.7	Datawarrior	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
7.0	Datawarrior	1	0	CC(C)[NH+](CCCl)CCCl	CC(C)N(CCCl)CCCl	mol2041	CC(C)N(CCCl)CCCl
9.03	Datawarrior	1	0	CCSCC[NH+](CC)CC	CCSCCN(CC)CC	mol13118	CCSCCN(CC)CC
8.62	Datawarrior	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
8.08	Datawarrior	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
3.01	Datawarrior	0	-1	CN(C)C(=O)OCC(=O)O	CN(C)C(=O)OCC(=O)[O-]	mol9433	CN(C)C(=O)OCC(=O)O
4.46	Datawarrior	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
9.33	Datawarrior	-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-]	mol13121	NC(CCC(=O)O)C(=O)O
2.08	Datawarrior	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
8.96	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]C	C=C(C)C(=O)OCCNC	mol13122	C=C(C)C(=O)OCCNC
8.7	Datawarrior	1	0	C[C@H](O)C[NH+](C)C[C@@H](C)O	C[C@H](O)CN(C)C[C@@H](C)O	mol13123	CC(O)CN(C)CC(C)O
8.7	Datawarrior	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.9	Datawarrior	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
9.62	Datawarrior	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
10.15	Datawarrior	1	0	CCOC(=O)CCCC[NH3+]	CCOC(=O)CCCCN	mol231	CCOC(=O)CCCCN
9.62	Datawarrior	1	0	C=C(C)C(=O)OCCC[NH3+]	C=C(C)C(=O)OCCCN	mol13125	C=C(C)C(=O)OCCCN
3.97	Datawarrior	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
9.77	Datawarrior	1	0	CC[NH+](CC)C[C@H](O)CO	CCN(CC)C[C@H](O)CO	mol13127	CCN(CC)CC(O)CO
8.6	Datawarrior	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
7.9	Datawarrior	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
8.29	Datawarrior	1	0	CCC(=O)OCC[NH+](C)C	CCC(=O)OCCN(C)C	mol1465	CCC(=O)OCCN(C)C
8.31	Datawarrior	1	0	CC(=O)O[C@@H](C)C[NH+](C)C	CC(=O)O[C@@H](C)CN(C)C	mol5861	CC(=O)OC(C)CN(C)C
3.06	Datawarrior	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
3.25	Datawarrior	1	0	CC[C@@H](C)C[C@@H]([NH3+])C(=O)O	CC[C@@H](C)C[C@@H](N)C(=O)O,CC[C@@H](C)C[C@@H]([NH3+])C(=O)[O-]	mol13130	CCC(C)CC(N)C(=O)O
4.02	Datawarrior	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
10.95	Datawarrior	0	-1	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	NCCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.44	Datawarrior	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
10.6	Datawarrior	0	-1	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	CCCCNCCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
3.57	Datawarrior	1	0	CCCC[NH2+]CCC(=O)O	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
2.98	Datawarrior	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
3.34	Datawarrior	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
9.34	Datawarrior	0	-1	CCCOC(=S)NC(C)=O	CCCOC(=S)[N-]C(C)=O	mol13132	CCCOC(=S)NC(C)=O
9.19	Datawarrior	1	0	CCO[Si](C)(C[NH3+])OCC	CCO[Si](C)(CN)OCC	mol2036	CCO[Si](C)(CN)OCC
9.25	Datawarrior	1	0	CC[NH+](CC)CCC(C)=O	CCN(CC)CCC(C)=O	mol852	CCN(CC)CCC(C)=O
10.08	Datawarrior	1	0	CC(C)[NH+](CCO)C(C)C	CC(C)N(CCO)C(C)C	mol2044	CC(C)N(CCO)C(C)C
8.3	Datawarrior	1	0	CC[NH+](CC)C(C)(C)C=O	CCN(CC)C(C)(C)C=O	mol13133	CCN(CC)C(C)(C)C=O
9.66	Datawarrior	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
8.28	Datawarrior	1	0	CCC(=O)SCC[NH+](C)C	CCC(=O)SCCN(C)C	mol1466	CCC(=O)SCCN(C)C
9.0	Datawarrior	-1	-2	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@H](O)C(=O)[O-]	mol13134	N[C@@H](C(=O)O)[C@H](O)C(=O)O
8.75	Datawarrior	-1	-2	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-]	mol13135	N[C@H](C(=O)O)[C@H](O)C(=O)O
1.16	Datawarrior	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
6.55	Datawarrior	-1	-2	CO[P@](=O)(O)[N-]S(C)(=O)=O,CO[P@](=O)([O-])NS(C)(=O)=O	CO[P@](=O)([O-])[N-]S(C)(=O)=O	mol13136	COP(=O)(O)NS(C)(=O)=O
3.23	Datawarrior	0	-1	CNC(=O)C=C(C)C(=O)O	CNC(=O)C=C(C)C(=O)[O-]	mol13137	CNC(=O)C=C(C)C(=O)O
7.76	Datawarrior	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
3.95	Datawarrior	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
2.87	Datawarrior	0	-1	CN(C)C(=S)OCC(=O)O	CN(C)C(=S)OCC(=O)[O-]	mol9505	CN(C)C(=S)OCC(=O)O
3.08	Datawarrior	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	mol13139	CC(=O)NC(CS)C(=O)O
9.62	Datawarrior	-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
10.39	Datawarrior	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
6.45	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.27	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
4.24	Datawarrior	1	0	C[NH+](CCC#N)CCC#N	CN(CCC#N)CCC#N	mol13140	CN(CCC#N)CCC#N
10.36	Datawarrior	1	0	CNCC[NH+](C)CCNC,CNCCN(C)CC[NH2+]C	CNCCN(C)CCNC	mol13141	CNCCN(C)CCNC
3.13	Datawarrior	3	2	C[NH2+]CC[NH+](C)CC[NH2+]C	C[NH2+]CCN(C)CC[NH2+]C,CNCC[NH+](C)CC[NH2+]C	mol13141	CNCCN(C)CCNC
9.84	Datawarrior	2	1	C[NH2+]CCN(C)CC[NH2+]C,CNCC[NH+](C)CC[NH2+]C	CNCC[NH+](C)CCNC,CNCCN(C)CC[NH2+]C	mol13141	CNCCN(C)CCNC
9.88	Datawarrior	1	0	CN(CCN)CC[NH+](C)C,CN(C)CC[NH+](C)CCN,CN(C)CCN(C)CC[NH3+]	CN(C)CCN(C)CCN	mol13142	CN(C)CCN(C)CCN
3.19	Datawarrior	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
9.23	Datawarrior	2	1	CN(CC[NH3+])CC[NH+](C)C,C[NH+](C)CC[NH+](C)CCN,CN(C)CC[NH+](C)CC[NH3+]	CN(CCN)CC[NH+](C)C,CN(C)CC[NH+](C)CCN,CN(C)CCN(C)CC[NH3+]	mol13142	CN(C)CCN(C)CCN
10.59	Datawarrior	1	0	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	NCCCCNCCCN	mol3157	NCCCCNCCCN
8.35	Datawarrior	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
9.86	Datawarrior	2	1	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	mol3157	NCCCCNCCCN
4.58	Datawarrior	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
4.85	Datawarrior	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
5.08	Datawarrior	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	mol13145	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2
5.02	Datawarrior	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	mol13146	O=C(O)[C@H]1C[C@@H]2CC[C@H]1C2
4.89	Datawarrior	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
7.24	Datawarrior	0	-1	O=C1Cc2cc(O)ccc21	O=C1Cc2cc([O-])ccc21	mol13147	O=C1Cc2cc(O)ccc21
2.82	Datawarrior	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
3.03	Datawarrior	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
12.2	Datawarrior	0	-1	O=C1Cc2ccccc2C1	O=C1[CH-]c2ccccc2C1	mol13151	O=C1Cc2ccccc2C1
10.29	Datawarrior	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
10.2	Datawarrior	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
9.21	Datawarrior	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
2.6	Datawarrior	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
2.42	Datawarrior	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.5	Datawarrior	1	0	Cn1ncc2cnc[nH+]c21,Cn1[nH+]cc2cncnc21,Cn1ncc2c[nH+]cnc21	Cn1ncc2cncnc21	mol4954	Cn1ncc2cncnc21
2.85	Datawarrior	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
9.37	Datawarrior	0	-1	Cc1nc2ncncc2[nH]1	Cc1nc2ncncc2[n-]1	mol4898	Cc1nc2ncncc2[nH]1
4.13	Datawarrior	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
6.63	Datawarrior	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
2.29	Datawarrior	1	0	Cn1c[nH+]c2ncncc21,Cn1cnc2nc[nH+]cc21,Cn1cnc2[nH+]cncc21	Cn1cnc2ncncc21	mol4897	Cn1cnc2ncncc21
7.75	Datawarrior	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
6.64	Datawarrior	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
11.16	Datawarrior	-1	-2	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	S=c1nc2nc[n-]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
2.77	Datawarrior	1	0	Nc1nc[nH+]c2scnc12,Nc1[nH+]cnc2scnc12,[NH3+]c1ncnc2scnc12,Nc1ncnc2sc[nH+]c12	Nc1ncnc2scnc12	mol4966	Nc1ncnc2scnc12
7.74	Datawarrior	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
10.94	Datawarrior	-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
7.15	Datawarrior	0	-1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
10.4	Datawarrior	-1	-2	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	[S-]c1ncc2nc[n-]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
0.5	Datawarrior	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
11.52	Datawarrior	0	-1	O=C1NCc2[nH]cnc2N1	O=C1NCc2[n-]cnc2N1	mol13153	O=C1NCc2[nH]cnc2N1
9.38	Datawarrior	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
1.99	Datawarrior	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
8.71	Datawarrior	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
8.81	Datawarrior	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
12.1	Datawarrior	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.43	Datawarrior	0	-1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
11.9	Datawarrior	-1	-2	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	[O-]c1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.69	Datawarrior	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
8.15	Datawarrior	1	0	[NH2+]=C1Cc2ccccc2N1	N=C1Cc2ccccc2N1	mol13156	N=C1Cc2ccccc2N1
0.64	Datawarrior	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
4.84	Datawarrior	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
2.11	Datawarrior	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2
3.47	Datawarrior	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
2.29	Datawarrior	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
4.3	Datawarrior	1	0	c1cc2c([nH+]n1)CCCC2,c1cc2c(n[nH+]1)CCCC2	c1cc2c(nn1)CCCC2	mol4567	c1cc2c(nn1)CCCC2
0.51	Datawarrior	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
6.79	Datawarrior	1	0	C1CC[NH+]2CCCCN2C1	C1CCN2CCCCN2C1	mol13158	C1CCN2CCCCN2C1
7.16	Datawarrior	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
7.14	Datawarrior	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
2.13	Datawarrior	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
5.65	Datawarrior	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.81	Datawarrior	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.67	Datawarrior	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
3.51	Datawarrior	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
6.3	Datawarrior	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
5.85	Datawarrior	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
11.5	Datawarrior	1	0	CN1CCC[C@H]2CC[NH+]=C21	CN1CCC[C@H]2CCN=C21	mol13164	CN1CCCC2CCN=C21
7.85	Datawarrior	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
2.76	Datawarrior	1	0	c1csc(-c2[nH+]ccs2)n1	c1csc(-c2nccs2)n1	mol13165	c1csc(-c2nccs2)n1
4.4	Datawarrior	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
10.24	Datawarrior	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
4.86	Datawarrior	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
5.11	Datawarrior	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
2.45	Datawarrior	1	0	Nc1[nH+]sc2ccccc12,[NH3+]c1nsc2ccccc12	Nc1nsc2ccccc12	mol13166	Nc1nsc2ccccc12
10.31	Datawarrior	1	0	CC1=CSC2=[NH+]CCCN12	CC1=CSC2=NCCCN12	mol13167	CC1=CSC2=NCCCN12
4.51	Datawarrior	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
10.05	Datawarrior	0	-1	Oc1ccc2[nH]ncc2c1,[O-]c1ccc2[nH][nH+]cc2c1	[O-]c1ccc2[nH]ncc2c1,Oc1ccc2[n-]ncc2c1	mol10095	Oc1ccc2[nH]ncc2c1
8.6	Datawarrior	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
9.35	Datawarrior	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
10.01	Datawarrior	0	-1	[O-]c1ccc2[nH]c[nH+]c2c1,Oc1ccc2[nH]cnc2c1	[O-]c1ccc2[nH]cnc2c1,Oc1ccc2[n-]cnc2c1	mol13169	Oc1ccc2[nH]cnc2c1
5.69	Datawarrior	1	0	Oc1ccc2[nH]c[nH+]c2c1	[O-]c1ccc2[nH]c[nH+]c2c1,Oc1ccc2[nH]cnc2c1	mol13169	Oc1ccc2[nH]cnc2c1
3.73	Datawarrior	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
5.75	Datawarrior	1	0	Nc1[nH+]c2c(o1)CCCC2,[NH3+]c1nc2c(o1)CCCC2	Nc1nc2c(o1)CCCC2	mol7951	Nc1nc2c(o1)CCCC2
8.65	Datawarrior	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
9.55	Datawarrior	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
5.35	Datawarrior	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
9.21	Datawarrior	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
5.36	Datawarrior	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
6.65	Datawarrior	1	0	c1cc2c(c[nH+]1)CCCC2	c1cc2c(cn1)CCCC2	mol13171	c1cc2c(cn1)CCCC2
9.48	Datawarrior	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
10.95	Datawarrior	1	0	C1CC[C@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@H]2CNCC[C@@H]2C1	mol13172	C1CCC2CNCCC2C1
5.0	Datawarrior	1	0	Cc1ccc2c(c1)CC[NH2+]2	Cc1ccc2c(c1)CCN2	mol13173	Cc1ccc2c(c1)CCN2
4.96	Datawarrior	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
6.76	Datawarrior	1	0	Cc1ccc([C@H]2C[NH2+]2)cc1	Cc1ccc([C@H]2CN2)cc1	mol13174	Cc1ccc(C2CN2)cc1
11.74	Datawarrior	1	0	C[C@H]1CCC2CC[C@H](C)[NH+]21	C[C@H]1CCC2CC[C@H](C)N21	mol13175	C[C@H]1CCC2CC[C@H](C)N21
11.48	Datawarrior	1	0	C[C@@H]1CC[C@H]2CC[C@H](C)[NH+]21	C[C@@H]1CC[C@H]2CC[C@H](C)N21	mol13176	C[C@@H]1CC[C@H]2CC[C@H](C)N21
10.23	Datawarrior	1	0	C[C@@H]1CC[C@@H]2CC[C@H](C)[NH+]21	C[C@@H]1CC[C@@H]2CC[C@H](C)N21	mol13177	C[C@@H]1CC[C@@H]2CC[C@H](C)N21
10.1	Datawarrior	1	0	C[C@H]1C[C@@H]2CCC[C@@H]2[NH+]1C	C[C@H]1C[C@@H]2CCC[C@@H]2N1C	mol13178	C[C@H]1C[C@@H]2CCC[C@@H]2N1C
4.89	Datawarrior	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
6.6	Datawarrior	1	0	c1c[nH+]c2c(c1)CCCC2	c1cnc2c(c1)CCCC2	mol13180	c1cnc2c(c1)CCCC2
10.9	Datawarrior	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
9.22	Datawarrior	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
6.18	Datawarrior	1	0	Clc1ccc([C@H]2C[NH2+]2)cc1	Clc1ccc([C@H]2CN2)cc1	mol13183	Clc1ccc(C2CN2)cc1
3.7	Datawarrior	1	0	Brc1ccc2c(c1)CC[NH2+]2	Brc1ccc2c(c1)CCN2	mol13184	Brc1ccc2c(c1)CCN2
9.35	Datawarrior	1	0	c1csc([C@@H]2CCC[NH2+]2)c1	c1csc([C@@H]2CCCN2)c1	mol3892	c1csc(C2CCCN2)c1
9.68	Datawarrior	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
10.15	Datawarrior	1	0	ClC[C@H]1C[NH+]2CCC1CC2	ClC[C@H]1CN2CCC1CC2	mol13186	ClCC1CN2CCC1CC2
6.45	Datawarrior	1	0	C[NH+](C[C@H]1CO1)C[C@H]1CO1	CN(C[C@H]1CO1)C[C@H]1CO1	mol13187	CN(CC1CO1)CC1CO1
9.53	Datawarrior	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
5.88	Datawarrior	1	0	C1C[NH+](C[C@H]2CO2)CCO1	C1CN(C[C@H]2CO2)CCO1	mol13188	C1CN(CC2CO2)CCO1
9.6	Datawarrior	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
10.92	Datawarrior	1	0	C[C@@H]1CC[NH+]2CC[C@H](O)[C@H]12	C[C@@H]1CCN2CC[C@H](O)[C@H]12	mol13190	C[C@@H]1CCN2CC[C@H](O)[C@H]12
10.33	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
9.86	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol5233	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2
10.87	Datawarrior	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
10.85	Datawarrior	1	0	OC[C@@H]1CC2CC[NH+]1CC2	OC[C@@H]1CC2CCN1CC2	mol13191	OCC1CC2CCN1CC2
8.87	Datawarrior	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
10.56	Datawarrior	1	0	OC[C@H]1C[NH+]2CCC1CC2	OC[C@H]1CN2CCC1CC2	mol13193	OCC1CN2CCC1CC2
7.01	Datawarrior	0	-1	Oc1nsc2ccccc12	[O-]c1nsc2ccccc12	mol13194	Oc1nsc2ccccc12
1.25	Datawarrior	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
8.77	Datawarrior	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
9.21	Datawarrior	0	-1	Oc1ccc2ncsc2c1,[O-]c1ccc2[nH+]csc2c1	[O-]c1ccc2ncsc2c1	mol13195	Oc1ccc2ncsc2c1
6.33	Datawarrior	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
2.63	Datawarrior	1	0	O=C(O)[C@]12C[NH2+]CC[C@H]1O2	O=C([O-])[C@]12C[NH2+]CC[C@H]1O2,O=C(O)[C@]12CNCC[C@H]1O2	mol13196	O=C(O)[C@]12CNCC[C@H]1O2
9.14	Datawarrior	0	-1	O=C([O-])[C@]12C[NH2+]CC[C@H]1O2,O=C(O)[C@]12CNCC[C@H]1O2	O=C([O-])[C@]12CNCC[C@H]1O2	mol13196	O=C(O)[C@]12CNCC[C@H]1O2
3.8	Datawarrior	1	0	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	Nc1ncc2[nH]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
9.93	Datawarrior	0	-1	Nc1ncc2[nH]cnc2n1	Nc1ncc2[n-]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
-0.28	Datawarrior	2	1	Nc1nc2[nH+]c[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2[nH+]1,[NH3+]c1ncc2[nH]cnc2[nH+]1,Nc1[nH+]cc2[nH]cnc2[nH+]1,[NH3+]c1nc2nc[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c[nH+]c2n1	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	mol4847	Nc1ncc2[nH]cnc2n1
4.59	Datawarrior	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
10.84	Datawarrior	0	-1	Nc1ncnc2[nH]ncc12	Nc1ncnc2[n-]ncc12	mol4921	Nc1ncnc2[nH]ncc12
5.0	Datawarrior	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
10.15	Datawarrior	0	-1	Nc1ncnc2cn[nH]c12	Nc1ncnc2cn[n-]c12	mol4915	Nc1ncnc2cn[nH]c12
4.26	Datawarrior	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
9.86	Datawarrior	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.2	Datawarrior	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
9.74	Datawarrior	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.68	Datawarrior	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
9.36	Datawarrior	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
4.6	Datawarrior	0	-1	[S-]c1ncnc2[nH]n[nH+]c12,[S-]c1nc[nH+]c2[nH]nnc12,Sc1ncnc2[nH]nnc12,[S-]c1ncnc2[nH][nH+]nc12	[S-]c1ncnc2[nH]nnc12,Sc1ncnc2[n-]nnc12	mol8356	Sc1ncnc2[nH]nnc12
6.95	Datawarrior	0	-1	O=c1[nH]ccc2nnnn12	O=c1[n-]ccc2nnnn12	mol13197	O=c1[nH]ccc2nnnn12
2.5	Datawarrior	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
3.29	Datawarrior	1	0	[NH3+]c1cccc2[nH]ncc12,Nc1cccc2[nH][nH+]cc12	Nc1cccc2[nH]ncc12	mol4580	Nc1cccc2[nH]ncc12
3.15	Datawarrior	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
8.9	Datawarrior	0	-1	Cc1ccc2[nH]nnc2c1	Cc1ccc2[n-]nnc2c1	mol13198	Cc1ccc2[nH]nnc2c1
4.8	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
14.3	Datawarrior	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.91	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
5.15	Datawarrior	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
3.05	Datawarrior	1	0	[NH3+]c1cccc2cn[nH]c12,Nc1cccc2c[nH+][nH]c12	Nc1cccc2cn[nH]c12	mol4583	Nc1cccc2cn[nH]c12
6.11	Datawarrior	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.07	Datawarrior	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
7.49	Datawarrior	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
4.6	Datawarrior	1	0	Cc1nc2[nH+]cccc2[nH]1,Cc1[nH]c2cccnc2[nH+]1	Cc1nc2ncccc2[nH]1	mol13199	Cc1nc2ncccc2[nH]1
7.7	Datawarrior	0	-1	Clc1ccc2[nH]nnc2c1	Clc1ccc2[n-]nnc2c1	mol13200	Clc1ccc2[nH]nnc2c1
4.6	Datawarrior	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
7.18	Datawarrior	1	0	Nc1nc2cccc[n+]2o1	[NH-]c1nc2cccc[n+]2o1	mol13202	Nc1nc2cccc[n+]2o1
10.49	Datawarrior	0	-1	CC(=O)C(Cc1ccccc1)C(C)=O	[CH2-]C(=O)C(Cc1ccccc1)C(C)=O,CC(=O)[C-](Cc1ccccc1)C(C)=O	mol13203	CC(=O)C(Cc1ccccc1)C(C)=O
6.31	Datawarrior	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
4.18	Datawarrior	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.2	Datawarrior	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
4.35	Datawarrior	0	-1	CCOc1ccccc1/C=C\C(=O)O	CCOc1ccccc1/C=C\C(=O)[O-]	mol13204	CCOc1ccccc1/C=C\C(=O)O
4.68	Datawarrior	0	-1	CCOc1ccccc1/C=C/C(=O)O	CCOc1ccccc1/C=C/C(=O)[O-]	mol13205	CCOc1ccccc1/C=C/C(=O)O
4.25	Datawarrior	0	-1	CCCCOc1cccc(C(=O)O)c1	CCCCOc1cccc(C(=O)[O-])c1	mol2057	CCCCOc1cccc(C(=O)O)c1
3.43	Datawarrior	0	-1	CC[C@H](Oc1ccccc1C)C(=O)O	CC[C@H](Oc1ccccc1C)C(=O)[O-]	mol13206	CCC(Oc1ccccc1C)C(=O)O
1.96	Datawarrior	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
1.34	Datawarrior	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
3.44	Datawarrior	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
4.48	Datawarrior	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.48	Datawarrior	0	-1	CC(C)COc1ccc(C(=O)O)cc1	CC(C)COc1ccc(C(=O)[O-])cc1	mol13211	CC(C)COc1ccc(C(=O)O)cc1
8.34	Datawarrior	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
3.55	Datawarrior	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	mol13213	CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
0.6	Datawarrior	0	-1	O=C(O)c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)O)[o+]1,O=C([O-])c1cc(O)c(O)c(C(=O)O)[o+]1	O=C([O-])c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C([O-])c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c([O-])c(C(=O)O)[o+]1,O=C([O-])c1cc([O-])c(O)c(C(=O)O)[o+]1	mol13215	O=C(O)c1cc(O)c(O)c(C(=O)O)[o+]1
11.1	Datawarrior	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
-0.83	Datawarrior	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)cc1,Cc1ccc([NH2+]N=C(C#N)C#N)cc1	Cc1ccc(NN=C(C#N)C#N)cc1	mol13217	Cc1ccc(NN=C(C#N)C#N)cc1
6.75	Datawarrior	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
-0.84	Datawarrior	1	0	Cc1ccccc1N[NH+]=C(C#N)C#N,Cc1ccccc1[NH2+]N=C(C#N)C#N	Cc1ccccc1NN=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
6.9	Datawarrior	0	-1	Cc1ccccc1NN=C(C#N)C#N	Cc1ccccc1[N-]N=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
5.84	Datawarrior	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
-0.77	Datawarrior	1	0	N#CC(C#N)=N[NH2+]c1ccccc1Cl,N#CC(C#N)=[NH+]Nc1ccccc1Cl	N#CC(C#N)=NNc1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
6.1	Datawarrior	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
6.45	Datawarrior	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
9.4	Datawarrior	0	-1	""	""	mol13225	CC/N=C(\N=[N+]=[N-])c1ccccc1O
7.3	Datawarrior	0	-1	CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C	CC(=O)/N=c1\sc(S([NH-])(=O)=O)nn1C	mol13226	CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
7.4	Datawarrior	0	-1	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1	CC(=O)N(C)c1nnc(S([NH-])(=O)=O)s1	mol13227	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1
12.13	Datawarrior	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
7.23	Datawarrior	1	0	C[C@@H](Cc1ccccc1)[NH2+]CCC#N	C[C@@H](Cc1ccccc1)NCCC#N	mol3448	CC(Cc1ccccc1)NCCC#N
9.6	Datawarrior	1	0	C1CCC[NH2+]CCCCCCNCC1	C1CCCNCCCCCCNCC1	mol13228	C1CCCNCCCCCCNCC1
3.6	Datawarrior	0	-1	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	mol13229	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
6.78	Datawarrior	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
7.92	Datawarrior	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
9.7	Datawarrior	0	-1	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1	CC(=O)c1cc(C(=O)C(C)(C)C)[n-]n1	mol13233	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1
7.32	Datawarrior	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	mol13234	CN(C)C(=O)/C=C(\O)c1ccncc1
7.75	Datawarrior	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
5.44	Datawarrior	1	0	C#CC[NH+]1CCN(C(=O)OCC)CC1	C#CCN1CCN(C(=O)OCC)CC1	mol3966	C#CCN1CCN(C(=O)OCC)CC1
1.7	Datawarrior	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
11.41	Datawarrior	-1	-2	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1[O-]	CCC[C@@H](C)[c-]1c(O)nc(=S)[n-]c1=O,CCC[C@@H](C)[c-]1c([O-])nc(=S)[nH]c1=O,CCC[C@@H](C)[C@@H]1C(=O)[N-]C(=S)N=C1[O-]	mol13236	CCCC(C)C1C(=O)NC(=S)N=C1O
8.87	Datawarrior	1	0	CCOc1cccc(/[NH+]=C/N(C)C)c1	CCOc1cccc(/N=C/N(C)C)c1	mol13237	CCOc1cccc(/N=C/N(C)C)c1
7.99	Datawarrior	1	0	C[NH2+]CC(=O)Nc1c(C)cccc1C	CNCC(=O)Nc1c(C)cccc1C	mol13238	CNCC(=O)Nc1c(C)cccc1C
9.6	Datawarrior	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
4.22	Datawarrior	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
9.24	Datawarrior	1	0	CCOc1ccc(/[NH+]=C/N(C)C)cc1	CCOc1ccc(/N=C/N(C)C)cc1	mol13239	CCOc1ccc(/N=C/N(C)C)cc1
10.52	Datawarrior	1	0	CC1(C)CC([NH2+]CCO)CC(C)(C)N1,CC1(C)CC(NCCO)CC(C)(C)[NH2+]1	CC1(C)CC(NCCO)CC(C)(C)N1	mol13240	CC1(C)CC(NCCO)CC(C)(C)N1
7.42	Datawarrior	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
7.55	Datawarrior	1	0	CCCSC(=O)CCCc1c[nH]c[nH+]1	CCCSC(=O)CCCc1c[nH]cn1	mol13241	CCCSC(=O)CCCc1c[nH]cn1
6.18	Datawarrior	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
10.16	Datawarrior	0	-1	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1	O=[N+]([O-])c1cccc(/C=C/C=N/[O-])c1	mol13243	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1
4.35	Datawarrior	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
5.03	Datawarrior	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
9.93	Datawarrior	0	-1	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-],CN(C)Cc1cc([N+](=O)[O-])ccc1O	CN(C)Cc1cc([N+](=O)[O-])ccc1[O-]	mol13245	CN(C)Cc1cc([N+](=O)[O-])ccc1O
5.75	Datawarrior	1	0	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1O	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-],CN(C)Cc1cc([N+](=O)[O-])ccc1O	mol13245	CN(C)Cc1cc([N+](=O)[O-])ccc1O
10.02	Datawarrior	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
5.35	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.58	Datawarrior	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
10.08	Datawarrior	1	0	CCCCC[NH2+]Cc1ccc(C)cc1	CCCCCNCc1ccc(C)cc1	mol13246	CCCCCNCc1ccc(C)cc1
5.09	Datawarrior	1	0	CCCCCCC[NH2+]c1ccccc1	CCCCCCCNc1ccccc1	mol13247	CCCCCCCNc1ccccc1
4.95	Datawarrior	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
8.28	Datawarrior	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
6.7	Datawarrior	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
8.11	Datawarrior	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
8.5	Datawarrior	1	0	CCCCCSC(=[NH2+])c1ccccc1	CCCCCSC(=N)c1ccccc1	mol13251	CCCCCSC(=N)c1ccccc1
8.43	Datawarrior	1	0	CC(C)CCSC(=[NH2+])c1ccccc1	CC(C)CCSC(=N)c1ccccc1	mol13252	CC(C)CCSC(=N)c1ccccc1
3.63	Datawarrior	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
8.16	Datawarrior	-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
3.9	Datawarrior	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
3.94	Datawarrior	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
4.54	Datawarrior	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
3.63	Datawarrior	0	-1	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1	mol13255	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1
4.08	Datawarrior	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
3.4	Datawarrior	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
3.55	Datawarrior	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
3.18	Datawarrior	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.45	Datawarrior	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-]
3.2	Datawarrior	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
3.46	Datawarrior	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
11.4	Datawarrior	-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
4.4	Datawarrior	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
3.7	Datawarrior	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
3.99	Datawarrior	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
7.07	Datawarrior	1	0	CC[C@@H](C)C(=O)CC[NH+]1CCOCC1	CC[C@@H](C)C(=O)CCN1CCOCC1	mol13261	CCC(C)C(=O)CCN1CCOCC1
9.6	Datawarrior	1	0	COc1ccc(C[C@H](C)[NH3+])cc1OC	COc1ccc(C[C@H](C)N)cc1OC	mol3431	COc1ccc(CC(C)N)cc1OC
10.0	Datawarrior	0	-1	CC(=O)CC(=O)Nc1cccc(C)c1	CC(=O)[CH-]C(=O)Nc1cccc(C)c1,[CH2-]C(=O)CC(=O)Nc1cccc(C)c1,CC(=O)CC(=O)[N-]c1cccc(C)c1	mol13262	CC(=O)CC(=O)Nc1cccc(C)c1
10.15	Datawarrior	0	-1	CC(=O)CC(=O)Nc1ccc(C)cc1	CC(=O)CC(=O)[N-]c1ccc(C)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(C)cc1,CC(=O)[CH-]C(=O)Nc1ccc(C)cc1	mol13263	CC(=O)CC(=O)Nc1ccc(C)cc1
10.1	Datawarrior	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
5.32	Datawarrior	1	0	CCOC(=O)CCCc1cccc[nH+]1	CCOC(=O)CCCc1ccccn1	mol13265	CCOC(=O)CCCc1ccccn1
4.99	Datawarrior	1	0	CCOCC[NH2+]c1ccc(OC)cc1	CCOCCNc1ccc(OC)cc1	mol13266	CCOCCNc1ccc(OC)cc1
3.67	Datawarrior	1	0	CCOCC[NH2+]c1cccc(OC)c1	CCOCCNc1cccc(OC)c1	mol13267	CCOCCNc1cccc(OC)c1
2.47	Datawarrior	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
9.58	Datawarrior	1	0	CCOC(=O)c1ccc(CC[NH3+])cc1	CCOC(=O)c1ccc(CCN)cc1	mol13268	CCOC(=O)c1ccc(CCN)cc1
3.92	Datawarrior	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
3.91	Datawarrior	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
8.32	Datawarrior	1	0	CCOC(=O)C[C@H]([NH3+])c1ccccc1	CCOC(=O)C[C@H](N)c1ccccc1	mol13271	CCOC(=O)CC(N)c1ccccc1
2.29	Datawarrior	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
10.47	Datawarrior	0	-1	O=C([O-])CCCCC[NH+]1CCCCC1,O=C(O)CCCCCN1CCCCC1	O=C([O-])CCCCCN1CCCCC1	mol13273	O=C(O)CCCCCN1CCCCC1
4.4	Datawarrior	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
7.56	Datawarrior	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
9.58	Datawarrior	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
10.0	Datawarrior	0	-1	CC(=O)c1ccc([O-])c(C[NH+](C)C)c1,CC(=O)c1ccc(O)c(CN(C)C)c1	CC(=O)c1ccc([O-])c(CN(C)C)c1	mol13275	CC(=O)c1ccc(O)c(CN(C)C)c1
4.33	Datawarrior	1	0	C[N+]1(CCCCC(=O)O)CCCCC1	C[N+]1(CCCCC(=O)[O-])CCCCC1	mol13276	C[N+]1(CCCCC(=O)O)CCCCC1
4.85	Datawarrior	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
8.98	Datawarrior	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
7.46	Datawarrior	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
10.84	Datawarrior	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
8.94	Datawarrior	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
8.65	Datawarrior	1	0	CCCCC[NH2+]Cc1ccccc1O	CCCCCNCc1ccccc1O,CCCCC[NH2+]Cc1ccccc1[O-]	mol13281	CCCCCNCc1ccccc1O
8.65	Datawarrior	1	0	CC[NH+](CC)Cc1c(C)cccc1O	CC[NH+](CC)Cc1c(C)cccc1[O-],CCN(CC)Cc1c(C)cccc1O	mol13283	CCN(CC)Cc1c(C)cccc1O
8.19	Datawarrior	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
10.91	Datawarrior	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
10.02	Datawarrior	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
10.2	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1OC	CCN(CC)Cc1ccccc1OC	mol13285	CCN(CC)Cc1ccccc1OC
9.8	Datawarrior	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
9.64	Datawarrior	1	0	C[N+](C)(C)CCCc1cccc(O)c1	C[N+](C)(C)CCCc1cccc([O-])c1	mol797	C[N+](C)(C)CCCc1cccc(O)c1
9.78	Datawarrior	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
7.56	Datawarrior	0	-1	CC(=O)CC(=S)Nc1cccc(C)c1	[CH2-]C(=O)CC(=S)Nc1cccc(C)c1,CC(=O)CC(=S)[N-]c1cccc(C)c1,CC(=O)[CH-]C(=S)Nc1cccc(C)c1	mol13286	CC(=O)CC(=S)Nc1cccc(C)c1
7.65	Datawarrior	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
9.48	Datawarrior	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
4.73	Datawarrior	1	0	CCNC(=[OH+])/C=C(/[70SH])c1ccccc1	CCNC(=O)/C=C(/[70SH])c1ccccc1	mol13288	CCNC(=O)/C=C(/[70SH])c1ccccc1
10.84	Datawarrior	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
8.23	Datawarrior	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
11.19	Datawarrior	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
8.11	Datawarrior	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
10.67	Datawarrior	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
7.7	Datawarrior	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
7.26	Datawarrior	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
7.5	Datawarrior	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
3.5	Datawarrior	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
2.99	Datawarrior	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
3.03	Datawarrior	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
3.15	Datawarrior	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-]
2.9	Datawarrior	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
5.4	Datawarrior	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
2.89	Datawarrior	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
3.14	Datawarrior	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
1.42	Datawarrior	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
10.0	Datawarrior	-2	-3	[NH-]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	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
6.38	Datawarrior	-1	-2	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	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1,NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
12.42	Datawarrior	-3	-4	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-]	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-]	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
5.06	Datawarrior	0	-1	[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)(O)O,[NH3+][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	N[C@@H](c1cccc(O)c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][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	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
9.44	Datawarrior	-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
6.91	Datawarrior	0	-1	O=S(=O)(O)C[C@@H](O)CN1CCOCC1,O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	mol13302	O=S(=O)(O)CC(O)CN1CCOCC1
5.9	Datawarrior	0	-1	O=CNOC(=O)/C=C/c1ccccc1	O=C[N-]OC(=O)/C=C/c1ccccc1	mol13303	O=CNOC(=O)/C=C/c1ccccc1
4.23	Datawarrior	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
8.95	Datawarrior	0	-1	CCOC(=O)C(=NO)c1ccccc1	CCOC(=O)C(=N[O-])c1ccccc1	mol13305	CCOC(=O)C(=NO)c1ccccc1
3.86	Datawarrior	0	-1	CC[C@H](C(=O)O)C(=O)N1CCCCC1	CC[C@H](C(=O)[O-])C(=O)N1CCCCC1	mol13306	CCC(C(=O)O)C(=O)N1CCCCC1
4.2	Datawarrior	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
7.73	Datawarrior	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
0.03	Datawarrior	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol13308	CCCCOC(=O)c1ccc[n+](O)c1
-0.13	Datawarrior	1	0	CCOC(=O)c1cc(C)[n+](O)c(C)c1	CCOC(=O)c1cc(C)[n+]([O-])c(C)c1	mol13309	CCOC(=O)c1cc(C)[n+](O)c(C)c1
4.8	Datawarrior	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
1.61	Datawarrior	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
9.2	Datawarrior	0	-1	OCCN(CCO)CCc1nnn[nH]1	OCCN(CCO)CCc1nnn[n-]1	mol13312	OCCN(CCO)CCc1nnn[nH]1
10.96	Datawarrior	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
9.55	Datawarrior	1	0	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	CC(C)NNC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
6.3	Datawarrior	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
7.29	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc([N+](=O)[O-])c1	CN(C)/C=N/c1cccc([N+](=O)[O-])c1	mol13314	CN(C)/C=N/c1cccc([N+](=O)[O-])c1
2.35	Datawarrior	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
5.65	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1[N+](=O)[O-]	CN(C)/C=N/c1ccccc1[N+](=O)[O-]	mol13317	CN(C)/C=N/c1ccccc1[N+](=O)[O-]
6.71	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cc1	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1	mol13318	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1
4.28	Datawarrior	0	-1	N#CC(C#N)=C([O-])c1ccc([NH3+])cc1,N#CC(C#N)=C(O)c1ccc(N)cc1	N#CC(C#N)=C([O-])c1ccc(N)cc1	mol13319	N#CC(C#N)=C(O)c1ccc(N)cc1
6.19	Datawarrior	1	0	O=C(/C=[NH+]/O)NCCN1CCOCC1,O=C(/C=N/O)NCC[NH+]1CCOCC1	O=C(/C=N/[O-])NCC[NH+]1CCOCC1,O=C(/C=N/O)NCCN1CCOCC1	mol13320	O=C(/C=N/O)NCCN1CCOCC1
8.5	Datawarrior	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
7.11	Datawarrior	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.94	Datawarrior	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
5.41	Datawarrior	0	-1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
4.85	Datawarrior	0	-1	N#CCCN(CCC#N)c1nnn[nH]1	N#CCCN(CCC#N)c1nnn[n-]1	mol13323	N#CCCN(CCC#N)c1nnn[nH]1
4.89	Datawarrior	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
3.6	Datawarrior	-1	-2	O=C(O)/C=C/C(=O)CC(=O)CC(=O)[O-],O=C([O-])/C=C/C(=O)CC(=O)CC(=O)O	O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-]	mol13324	O=C(O)/C=C/C(=O)CC(=O)CC(=O)O
8.4	Datawarrior	-2	-3	O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-]	O=C([O-])/C=C/C(=O)[CH-]C(=O)CC(=O)[O-],O=C(O)/C=C/C(=O)[CH-]C(=O)[CH-]C(=O)[O-],O=C([O-])/C=C/C(=O)[CH-]C(=O)[CH-]C(=O)O,O=C([O-])/C=C/C(=O)CC(=O)[CH-]C(=O)[O-]	mol13324	O=C(O)/C=C/C(=O)CC(=O)CC(=O)O
10.5	Datawarrior	-3	-4	O=C([O-])/C=C/C([O-])=C/C(=O)CC(=O)[O-]	O=C([O-])/C=C/C([O-])=C/C(=O)[CH-]C(=O)[O-]	mol13325	O=C(O)/C=C/C(O)=C/C(=O)CC(=O)O
4.8	Datawarrior	0	-1	C#CC#CC=C=C[C@H](O)CCC(=O)O	C#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11494	C#CC#CC=C=CC(O)CCC(=O)O
4.75	Datawarrior	0	-1	C#CC#CC#CC[C@H](O)CCC(=O)O	C#CC#CC#CC[C@H](O)CCC(=O)[O-]	mol11495	C#CC#CC#CCC(O)CCC(=O)O
5.03	Datawarrior	0	-1	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O	C[Si](C)(C)O[Si](C)(C)CCCC(=O)[O-]	mol13326	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O
6.41	Datawarrior	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
11.21	Datawarrior	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
10.94	Datawarrior	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
10.79	Datawarrior	1	0	NCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCN	mol13328	NCCCCCCCCCCCCN
9.8	Datawarrior	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
7.74	Datawarrior	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
9.37	Datawarrior	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
10.12	Datawarrior	1	0	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	CCN(C)CCOCCN(CC)CC	mol3140	CCN(C)CCOCCN(CC)CC
8.46	Datawarrior	2	1	CC[NH+](C)CCOCC[NH+](CC)CC	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	mol3140	CCN(C)CCOCCN(CC)CC
8.02	Datawarrior	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
10.63	Datawarrior	1	0	CCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCN	mol3261	CCCCCCCCCCCCCN
8.27	Datawarrior	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
9.5	Datawarrior	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
9.1	Datawarrior	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
9.0	Datawarrior	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
9.0	Datawarrior	1	0	CCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCN(CCO)C[C@H](C)O	mol5930	CCCCCCN(CCO)CC(C)O
9.0	Datawarrior	1	0	CCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3233	CCCCCN(CC(C)O)CC(C)O
8.65	Datawarrior	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
10.6	Datawarrior	0	-1	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCNCCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
3.56	Datawarrior	1	0	CCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
11.0	Datawarrior	0	-1	[NH3+]CCCCCCCCCCC(=O)[O-],NCCCCCCCCCCC(=O)O	NCCCCCCCCCCC(=O)[O-]	mol13334	NCCCCCCCCCCC(=O)O
4.62	Datawarrior	1	0	[NH3+]CCCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCCC(=O)[O-],NCCCCCCCCCCC(=O)O	mol13334	NCCCCCCCCCCC(=O)O
10.53	Datawarrior	0	-1	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	NCCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
4.15	Datawarrior	1	0	[NH3+]CCCCC#CC#CCCC(=O)O	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
8.87	Datawarrior	1	0	CCCCCCCCOCC[NH+](C)C	CCCCCCCCOCCN(C)C	mol13336	CCCCCCCCOCCN(C)C
10.0	Datawarrior	1	0	CN(C)CCC[NH+](C)CCCN(C)C,CN(C)CCCN(C)CCC[NH+](C)C	CN(C)CCCN(C)CCCN(C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
6.4	Datawarrior	3	2	C[NH+](C)CCC[NH+](C)CCC[NH+](C)C	CN(CCC[NH+](C)C)CCC[NH+](C)C,CN(C)CCC[NH+](C)CCC[NH+](C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
9.0	Datawarrior	2	1	CN(CCC[NH+](C)C)CCC[NH+](C)C,CN(C)CCC[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)CCCN(C)C,CN(C)CCCN(C)CCC[NH+](C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
10.65	Datawarrior	1	0	CCN(CC)/[NH+]=C(\N)CC[Si](C)(C)C,CC[NH+](CC)/N=C(\N)CC[Si](C)(C)C	CCN(CC)/N=C(\N)CC[Si](C)(C)C	mol13337	CCN(CC)/N=C(\N)CC[Si](C)(C)C
2.88	Datawarrior	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
8.29	Datawarrior	0	-1	NCC(=O)N[C@H](CCC(N)=O)C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
7.52	Datawarrior	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)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
3.15	Datawarrior	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
8.75	Datawarrior	1	0	CCN(CC)CCCNC(=O)/C=[NH+]/O,CC[NH+](CC)CCCNC(=O)/C=N/O	CC[NH+](CC)CCCNC(=O)/C=N/[O-],CCN(CC)CCCNC(=O)/C=N/O	mol13340	CCN(CC)CCCNC(=O)/C=N/O
10.33	Datawarrior	0	-1	CC[NH+](CC)CCCNC(=O)/C=N/[O-],CCN(CC)CCCNC(=O)/C=N/O	CCN(CC)CCCNC(=O)/C=N/[O-]	mol13340	CCN(CC)CCCNC(=O)/C=N/O
8.48	Datawarrior	1	0	C=CCN(C)CCCNC(=O)/C=[NH+]/O,C=CC[NH+](C)CCCNC(=O)/C=N/O	C=CC[NH+](C)CCCNC(=O)/C=N/[O-],C=CCN(C)CCCNC(=O)/C=N/O	mol13341	C=CCN(C)CCCNC(=O)/C=N/O
9.5	Datawarrior	0	-1	C=CC[NH+](C)CCCNC(=O)/C=N/[O-],C=CCN(C)CCCNC(=O)/C=N/O	C=CCN(C)CCCNC(=O)/C=N/[O-]	mol13341	C=CCN(C)CCCNC(=O)/C=N/O
8.88	Datawarrior	1	0	CN(C)CCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCNC(=O)/C=N/O	CN(C)CCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCNC(=O)/C=N/[O-]	mol13342	CN(C)CCCCCNC(=O)/C=N/O
10.29	Datawarrior	0	-1	CN(C)CCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCNC(=O)/C=N/[O-]	mol13342	CN(C)CCCCCNC(=O)/C=N/O
13.3	Datawarrior	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
13.16	Datawarrior	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
3.7	Datawarrior	0	-1	COc1c(C(=O)O)oc2ccccc12	COc1c(C(=O)[O-])oc2ccccc12	mol13345	COc1c(C(=O)O)oc2ccccc12
4.6	Datawarrior	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
6.5	Datawarrior	0	-1	COc1cc2ccc(=O)oc2cc1O	COc1cc2ccc(=O)oc2cc1[O-]	mol13347	COc1cc2ccc(=O)oc2cc1O
4.26	Datawarrior	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.24	Datawarrior	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
3.11	Datawarrior	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
7.4	Datawarrior	0	-1	CC(C)C1C(=O)c2ccccc2C1=O	CC(C)[C-]1C(=O)c2ccccc2C1=O	mol13348	CC(C)C1C(=O)c2ccccc2C1=O
5.5	Datawarrior	0	-1	O=C1CC[C@H](C2CCCCC2)C(=O)C1	O=C1[CH-]C(=O)[C@@H](C2CCCCC2)CC1,O=C1CC[C-](C2CCCCC2)C(=O)C1,O=C1[CH-]C[C@H](C2CCCCC2)C(=O)C1	mol13349	O=C1CCC(C2CCCCC2)C(=O)C1
9.52	Datawarrior	0	-1	CC(C)c1cccc2ccc(O)cc12	CC(C)c1cccc2ccc([O-])cc12	mol13352	CC(C)c1cccc2ccc(O)cc12
3.76	Datawarrior	0	-1	""	""	mol13353	CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2C(=O)O
3.63	Datawarrior	0	-1	O=C(O)[C@@H]1CCCc2ccccc2O1	O=C([O-])[C@@H]1CCCc2ccccc2O1	mol13354	O=C(O)C1CCCc2ccccc2O1
4.62	Datawarrior	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
2.74	Datawarrior	0	-1	""	""	mol13356	CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.05	Datawarrior	0	-1	""	""	mol13357	CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
2.71	Datawarrior	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
12.19	Datawarrior	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
4.26	Datawarrior	0	-1	CC[C@@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2	CC[C@@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@@H]1C2	mol13358	CC[C@@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2
4.07	Datawarrior	0	-1	CC[C@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2	CC[C@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@@H]1C2	mol13359	CC[C@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2
3.69	Datawarrior	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
9.6	Datawarrior	-1	-2	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
2.88	Datawarrior	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
10.92	Datawarrior	-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
6.1	Datawarrior	0	-1	Cc1cc(=O)oc2cc(O)c(Cl)cc12	Cc1cc(=O)oc2cc([O-])c(Cl)cc12	mol11293	Cc1cc(=O)oc2cc(O)c(Cl)cc12
8.8	Datawarrior	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
2.22	Datawarrior	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
-0.6	Datawarrior	2	1	Cc1cc(-c2cc(C)n(C)[nH+]2)[nH+]n1C	Cc1cc(-c2cc(C)n(C)[nH+]2)nn1C	mol13362	Cc1cc(-c2cc(C)n(C)n2)nn1C
3.5	Datawarrior	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
1.2	Datawarrior	2	1	Cc1cc(Cn2[nH+]c(C)cc2C)[nH+][nH]1	Cc1cc(C)n(Cc2cc(C)[nH][nH+]2)n1,Cc1cc(Cn2[nH+]c(C)cc2C)n[nH]1	mol13363	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1
2.19	Datawarrior	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
-2.9	Datawarrior	2	1	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
6.7	Datawarrior	1	0	Nc1cccc(-c2cccc([NH3+])n2)n1,Nc1cccc(-c2cccc(N)[nH+]2)n1	Nc1cccc(-c2cccc(N)n2)n1	mol13365	Nc1cccc(-c2cccc(N)n2)n1
3.49	Datawarrior	1	0	CCCCc1nc(N)c2ncsc2[nH+]1,CCCCc1nc([NH3+])c2ncsc2n1,CCCCc1nc2scnc2c(N)[nH+]1,CCCCc1nc(N)c2[nH+]csc2n1	CCCCc1nc(N)c2ncsc2n1	mol4967	CCCCc1nc(N)c2ncsc2n1
9.83	Datawarrior	0	-1	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C	Cc1n[n-]c2c1c(=O)n(C)c(=O)n2C	mol10659	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C
3.74	Datawarrior	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
3.63	Datawarrior	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
3.2	Datawarrior	0	-1	C[C@H]1CCn2nn[nH+]c2[C@H](C(=O)[O-])C1,C[C@H]1CCn2nnnc2[C@H](C(=O)O)C1,C[C@H]1CCn2n[nH+]nc2[C@H](C(=O)[O-])C1,C[C@H]1CCn2[nH+]nnc2[C@H](C(=O)[O-])C1	C[C@H]1CCn2nnnc2[C@H](C(=O)[O-])C1	mol13368	CC1CCn2nnnc2C(C(=O)O)C1
3.3	Datawarrior	0	-1	C[C@H]1CCC[C@@H](C(=O)[O-])c2[nH+]nnn21,C[C@H]1CCC[C@@H](C(=O)[O-])c2nn[nH+]n21,C[C@H]1CCC[C@@H](C(=O)[O-])c2n[nH+]nn21,C[C@H]1CCC[C@@H](C(=O)O)c2nnnn21	C[C@H]1CCC[C@@H](C(=O)[O-])c2nnnn21	mol13369	CC1CCCC(C(=O)O)c2nnnn21
2.9	Datawarrior	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
6.6	Datawarrior	1	0	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	CC(=O)n1ccnc1Cc1ncc[nH]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.93	Datawarrior	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
5.26	Datawarrior	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
5.1	Datawarrior	0	-1	[O-]c1nc(C(F)(F)F)nc2[nH+]c[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2nc[nH]c12	Oc1nc(C(F)(F)F)nc2nc[n-]c12,[O-]c1nc(C(F)(F)F)nc2nc[nH]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
11.2	Datawarrior	-1	-2	Oc1nc(C(F)(F)F)nc2nc[n-]c12,[O-]c1nc(C(F)(F)F)nc2nc[nH]c12	[O-]c1nc(C(F)(F)F)nc2nc[n-]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
1.1	Datawarrior	1	0	Oc1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2[nH+]c[nH]c12,Oc1[nH+]c(C(F)(F)F)nc2nc[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2[nH+]c[nH]c12	[O-]c1nc(C(F)(F)F)nc2[nH+]c[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2nc[nH]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
3.43	Datawarrior	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
4.0	Datawarrior	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
9.43	Datawarrior	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
6.12	Datawarrior	2	1	C1CC[NH+](CC[NH+]2CCCCC2)CC1	C1CCN(CC[NH+]2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
10.3	Datawarrior	1	0	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)N1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)N2)N1	mol11684	CC1(C)CCC(C2CCC(C)(C)N2)N1
6.95	Datawarrior	2	1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)[NH2+]1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)N1	mol11684	CC1(C)CCC(C2CCC(C)(C)N2)N1
9.79	Datawarrior	1	0	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	NC1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
7.05	Datawarrior	2	1	[NH3+]C1CC[NH+](Cc2ccccc2)CC1	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
5.32	Datawarrior	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
4.96	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.66	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
5.57	Datawarrior	1	0	C(=C\c1cc[nH+]cc1)\c1ccncc1	C(=C\c1ccncc1)\c1ccncc1	mol13376	C(=C\c1ccncc1)\c1ccncc1
5.82	Datawarrior	1	0	C(=C/c1cc[nH+]cc1)\c1ccncc1	C(=C/c1ccncc1)\c1ccncc1	mol6548	C(=C/c1ccncc1)\c1ccncc1
10.4	Datawarrior	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
8.97	Datawarrior	2	1	[NH3+]CCC[n+]1ccc2ccccc2c1	NCCC[n+]1ccc2ccccc2c1	mol13377	NCCC[n+]1ccc2ccccc2c1
3.69	Datawarrior	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	mol13378	CCc1ccc(C2CCCN2C)cn1
3.96	Datawarrior	1	0	Clc1ccc(-c2ccc(Cl)c[nH+]2)nc1	Clc1ccc(-c2ccc(Cl)cn2)nc1	mol13379	Clc1ccc(-c2ccc(Cl)cn2)nc1
4.89	Datawarrior	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
6.71	Datawarrior	2	1	[NH3+]CC[n+]1cc(Br)c2ccccc2c1	NCC[n+]1cc(Br)c2ccccc2c1	mol13381	NCC[n+]1cc(Br)c2ccccc2c1
9.0	Datawarrior	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
3.9	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2S)[nH+]c1C	Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C,Cc1nc(-c2ccccc2S)[nH]c1C	mol13382	Cc1nc(-c2ccccc2S)[nH]c1C
8.8	Datawarrior	0	-1	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]	O=C1[N-]C(=O)c2c1cccc2[N+](=O)[O-]	mol13383	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
8.68	Datawarrior	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.0	Datawarrior	-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
10.55	Datawarrior	-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
7.6	Datawarrior	-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
8.85	Datawarrior	-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
9.45	Datawarrior	-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
8.1	Datawarrior	-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
7.6	Datawarrior	-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
9.65	Datawarrior	-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
8.6	Datawarrior	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
9.03	Datawarrior	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
11.22	Datawarrior	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
6.65	Datawarrior	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
3.63	Datawarrior	2	1	C1C[NH+](CC[NH+]2CCOCC2)CCO1	C1CN(CC[NH+]2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
-1.15	Datawarrior	1	0	COc1nc2ccccc2[nH+]c1OC	COc1nc2ccccc2nc1OC	mol4672	COc1nc2ccccc2nc1OC
2.24	Datawarrior	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
3.15	Datawarrior	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
2.62	Datawarrior	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
0.53	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
2.8	Datawarrior	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.83	Datawarrior	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
-0.92	Datawarrior	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
1.48	Datawarrior	1	0	[NH3+]c1cc2ccccc2cc1[N+](=O)[O-]	Nc1cc2ccccc2cc1[N+](=O)[O-]	mol1209	Nc1cc2ccccc2cc1[N+](=O)[O-]
-1.6	Datawarrior	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
2.79	Datawarrior	1	0	[NH3+]c1cccc2cccc([N+](=O)[O-])c12	Nc1cccc2cccc([N+](=O)[O-])c12	mol2431	Nc1cccc2cccc([N+](=O)[O-])c12
3.13	Datawarrior	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
2.9	Datawarrior	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.86	Datawarrior	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
3.16	Datawarrior	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
5.7	Datawarrior	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
13.1	Datawarrior	-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
9.3	Datawarrior	0	-1	O=S1(=O)Cc2cc(Br)ccc2N=CN1	O=S1(=O)Cc2cc(Br)ccc2N=C[N-]1	mol13390	O=S1(=O)Cc2cc(Br)ccc2N=CN1
8.62	Datawarrior	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
0.3	Datawarrior	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
4.03	Datawarrior	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
8.4	Datawarrior	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
3.99	Datawarrior	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
4.63	Datawarrior	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
4.55	Datawarrior	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
6.27	Datawarrior	1	0	CCOc1ccc2[nH]c(CC)[nH+]c2c1	CCOc1ccc2[nH]c(CC)nc2c1	mol13396	CCOc1ccc2[nH]c(CC)nc2c1
8.82	Datawarrior	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
9.73	Datawarrior	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
7.75	Datawarrior	2	1	OC(C[NH+]1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)C[NH+]1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
1.5	Datawarrior	1	0	Cn1c[nH+]cc(-c2ccccc2)c1=O	Cn1cncc(-c2ccccc2)c1=O	mol7374	Cn1cncc(-c2ccccc2)c1=O
7.8	Datawarrior	0	-1	CCc1c(-c2ccccc2)n[nH]c1O,CCc1c([O-])[nH][nH+]c1-c1ccccc1	CCc1c(-c2ccccc2)n[nH]c1[O-],CCc1c(-c2ccccc2)n[n-]c1O	mol13398	CCc1c(-c2ccccc2)n[nH]c1O
1.45	Datawarrior	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
2.4	Datawarrior	1	0	Cc1cc(=[OH+])n(C)n1-c1ccccc1	Cc1cc(=O)n(C)n1-c1ccccc1	mol6844	Cc1cc(=O)n(C)n1-c1ccccc1
11.3	Datawarrior	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	Cc1nn(-c2ccccc2)c([O-])c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
10.9	Datawarrior	0	-1	Cc1nn(C)c(O)c1-c1ccccc1,Cc1[nH+]n(C)c([O-])c1-c1ccccc1	Cc1nn(C)c([O-])c1-c1ccccc1	mol13400	Cc1nn(C)c(O)c1-c1ccccc1
7.79	Datawarrior	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
1.99	Datawarrior	1	0	Cn1c[nH+]c(=O)c(-c2ccccc2)c1	Cn1cnc(=O)c(-c2ccccc2)c1	mol7373	Cn1cnc(=O)c(-c2ccccc2)c1
12.02	Datawarrior	0	-1	Cc1ccc(C(=O)c2cc[nH]n2)cc1	Cc1ccc(C(=O)c2cc[n-]n2)cc1	mol13401	Cc1ccc(C(=O)c2cc[nH]n2)cc1
10.71	Datawarrior	1	0	CN(C1=[NH+]CCCO1)c1ccccc1	CN(C1=NCCCO1)c1ccccc1	mol6740	CN(C1=NCCCO1)c1ccccc1
1.5	Datawarrior	1	0	COc1cc(C)n(-c2ccccc2)[nH+]1	COc1cc(C)n(-c2ccccc2)n1	mol6907	COc1cc(C)n(-c2ccccc2)n1
7.05	Datawarrior	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
9.3	Datawarrior	0	-1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	Cc1cnc(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
0.7	Datawarrior	1	0	Cc1c[nH+]c(-c2ccccc2)c(O)n1,Cc1cnc(-c2ccccc2)c(O)[nH+]1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
-6.0	Datawarrior	2	1	Cc1c[nH+]c(-c2ccccc2)c(O)[nH+]1	Cc1c[nH+]c(-c2ccccc2)c(O)n1,Cc1cnc(-c2ccccc2)c(O)[nH+]1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
1.34	Datawarrior	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
9.8	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1ncc[nH]1	[O-][S@@+](Cc1ccccc1)c1ncc[n-]1	mol13405	[O-][S+](Cc1ccccc1)c1ncc[nH]1
11.87	Datawarrior	0	-1	O=C(c1ccc(Cl)cc1)c1cc[nH]n1	O=C(c1ccc(Cl)cc1)c1cc[n-]n1	mol13406	O=C(c1ccc(Cl)cc1)c1cc[nH]n1
8.6	Datawarrior	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
4.3	Datawarrior	0	-1	CC(=O)N1CCc2noc(O)c2CC1,CC(=O)N1CCc2[nH+]oc([O-])c2CC1	CC(=O)N1CCc2noc([O-])c2CC1	mol13407	CC(=O)N1CCc2noc(O)c2CC1
1.94	Datawarrior	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1O	O=[N+]([O-])c1ccc2ccc[nH+]c2c1[O-],O=[N+]([O-])c1ccc2cccnc2c1O	mol13408	O=[N+]([O-])c1ccc2cccnc2c1O
2.88	Datawarrior	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
6.82	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
5.77	Datawarrior	1	0	C(=C\c1cc[nH+]cc1)\c1ccccc1	C(=C\c1ccncc1)\c1ccccc1	mol13410	C(=C\c1ccncc1)\c1ccccc1
5.97	Datawarrior	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
4.55	Datawarrior	1	0	C(=[NH+]/c1ccccc1)\c1ccccc1	C(=N/c1ccccc1)\c1ccccc1	mol13411	C(=N/c1ccccc1)\c1ccccc1
0.92	Datawarrior	1	0	Cc1cccc([NH2+]c2ccccc2)c1	Cc1cccc(Nc2ccccc2)c1	mol13412	Cc1cccc(Nc2ccccc2)c1
1.16	Datawarrior	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
6.35	Datawarrior	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
5.34	Datawarrior	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
5.41	Datawarrior	1	0	c1ccc(CSc2cc[nH+]cc2)cc1	c1ccc(CSc2ccncc2)cc1	mol3631	c1ccc(CSc2ccncc2)cc1
2.34	Datawarrior	1	0	Clc1cccc([NH2+]c2ccccc2)c1	Clc1cccc(Nc2ccccc2)c1	mol13414	Clc1cccc(Nc2ccccc2)c1
3.23	Datawarrior	1	0	c1ccc(CSc2cccc[nH+]2)cc1	c1ccc(CSc2ccccn2)cc1	mol3630	c1ccc(CSc2ccccn2)cc1
0.0	Datawarrior	1	0	Clc1ccc([NH2+]c2ccccc2)cc1	Clc1ccc(Nc2ccccc2)cc1	mol13415	Clc1ccc(Nc2ccccc2)cc1
1.73	Datawarrior	1	0	Brc1ccc([NH2+]c2ccccc2)cc1	Brc1ccc(Nc2ccccc2)cc1	mol13416	Brc1ccc(Nc2ccccc2)cc1
1.66	Datawarrior	2	1	[NH3+]c1ccc([I+]c2ccccc2)cc1	Nc1ccc([I+]c2ccccc2)cc1	mol13417	Nc1ccc([I+]c2ccccc2)cc1
1.87	Datawarrior	2	1	[NH3+]c1cccc([I+]c2ccccc2)c1	Nc1cccc([I+]c2ccccc2)c1	mol13419	Nc1cccc([I+]c2ccccc2)c1
3.09	Datawarrior	1	0	FC(F)(F)c1cccc2[nH+]cccc12	FC(F)(F)c1cccc2ncccc12	mol4468	FC(F)(F)c1cccc2ncccc12
3.16	Datawarrior	1	0	FC(F)(F)c1ccc2ccc[nH+]c2c1	FC(F)(F)c1ccc2cccnc2c1	mol4469	FC(F)(F)c1ccc2cccnc2c1
2.88	Datawarrior	0	-1	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br	O=C1Cc2c1cc([N+](=O)[O-])c([O-])c2Br	mol13420	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br
7.7	Datawarrior	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
4.87	Datawarrior	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
4.67	Datawarrior	0	-1	Cc1[nH]c2ccccc2c1CC(=O)O	Cc1[n-]c2ccccc2c1CC(=O)O,Cc1[nH]c2ccccc2c1CC(=O)[O-]	mol13422	Cc1[nH]c2ccccc2c1CC(=O)O
4.0	Datawarrior	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
7.75	Datawarrior	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
1.75	Datawarrior	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
7.71	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.27	Datawarrior	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.34	Datawarrior	0	-1	Cc1[nH+]c(Cc2ccccc2)c([O-])o1,Cc1nc(Cc2ccccc2)c(O)o1	Cc1nc(Cc2ccccc2)c([O-])o1	mol13424	Cc1nc(Cc2ccccc2)c(O)o1
3.8	Datawarrior	1	0	COC(=O)c1ccc2[nH+]cccc2c1	COC(=O)c1ccc2ncccc2c1	mol4448	COC(=O)c1ccc2ncccc2c1
3.3	Datawarrior	1	0	CC(=O)Oc1cccc2ccc[nH+]c12	CC(=O)Oc1cccc2cccnc12	mol13426	CC(=O)Oc1cccc2cccnc12
4.9	Datawarrior	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
5.4	Datawarrior	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	mol13428	CCSC1[C@@H](O)[C@@H]2CC(=O)C[C@H]1N2C
8.6	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.01	Datawarrior	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
12.85	Datawarrior	0	-1	O[C@@H](c1ccccc1)c1ccccn1	[O-][C@@H](c1ccccc1)c1ccccn1,O[C-](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.44	Datawarrior	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
11.34	Datawarrior	0	-1	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	C/C=C/c1ccc2cccnc2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
4.66	Datawarrior	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
10.07	Datawarrior	0	-1	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	C=CCc1ccc2cccnc2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
4.52	Datawarrior	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
10.0	Datawarrior	0	-1	Cc1c(O)cncc1C1CCCCC1,Cc1c([O-])c[nH+]cc1C1CCCCC1	Cc1c([O-])cncc1C1CCCCC1	mol13434	Cc1c(O)cncc1C1CCCCC1
5.6	Datawarrior	1	0	Cc1c(O)c[nH+]cc1C1CCCCC1	Cc1c(O)cncc1C1CCCCC1,Cc1c([O-])c[nH+]cc1C1CCCCC1	mol13434	Cc1c(O)cncc1C1CCCCC1
9.83	Datawarrior	1	0	C=C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	C=C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13435	C=C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
9.98	Datawarrior	1	0	C=C[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	C=C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13436	C=C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.51	Datawarrior	1	0	C=C[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	C=C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13437	C=C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
9.63	Datawarrior	1	0	C#C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13438	C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
9.73	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13439	C#C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.29	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	C#C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13440	C#C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
8.9	Datawarrior	1	0	COc1ccc([C@@H]2CCC[NH+]2C)cc1	COc1ccc([C@@H]2CCCN2C)cc1	mol3886	COc1ccc(C2CCCN2C)cc1
10.05	Datawarrior	1	0	CC[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	CC[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13441	CC[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
10.31	Datawarrior	1	0	CC[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13442	CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.71	Datawarrior	1	0	CC[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	CC[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13443	CC[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
7.08	Datawarrior	1	0	CCC[n+]1cccc2cc(O)ccc21	CCC[n+]1cccc2cc([O-])ccc21	mol13444	CCC[n+]1cccc2cc(O)ccc21
6.06	Datawarrior	1	0	CCC[n+]1cccc2c(O)cccc21	CCC[n+]1cccc2c([O-])cccc21	mol13445	CCC[n+]1cccc2c(O)cccc21
11.715	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	[O-]c1ccc(Cl)cc1CN1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.3	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
3.4	Datawarrior	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
4.0	Datawarrior	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
4.8	Datawarrior	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
9.32	Datawarrior	-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
8.21	Datawarrior	1	0	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1[NH+]2C	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1N2C	mol13449	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1N2C
8.85	Datawarrior	1	0	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1N2C	mol13450	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1N2C
8.49	Datawarrior	0	-1	O=[N+]([O-])c1ccc2c(O)cccc2c1	O=[N+]([O-])c1ccc2c([O-])cccc2c1	mol13451	O=[N+]([O-])c1ccc2c(O)cccc2c1
8.81	Datawarrior	0	-1	O=[N+]([O-])c1ccc2ccc(O)cc2c1	O=[N+]([O-])c1ccc2ccc([O-])cc2c1	mol13452	O=[N+]([O-])c1ccc2ccc(O)cc2c1
7.69	Datawarrior	0	-1	O=[N+]([O-])c1ccc2cc(O)ccc2c1	O=[N+]([O-])c1ccc2cc([O-])ccc2c1	mol13454	O=[N+]([O-])c1ccc2cc(O)ccc2c1
4.71	Datawarrior	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
4.25	Datawarrior	1	0	CCCNc1ncnc2c1c[nH+]n2C,CCC[NH2+]c1ncnc2c1cnn2C,CCCNc1[nH+]cnc2c1cnn2C,CCCNc1nc[nH+]c2c1cnn2C	CCCNc1ncnc2c1cnn2C	mol4960	CCCNc1ncnc2c1cnn2C
4.67	Datawarrior	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
11.21	Datawarrior	0	-1	CCCCNc1ncnc2[nH]ncc12	CCCCNc1ncnc2[n-]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.22	Datawarrior	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
1.93	Datawarrior	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
8.18	Datawarrior	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.87	Datawarrior	0	-1	Nc1nc(C(F)(F)F)c2[nH]cnc2n1	Nc1nc(C(F)(F)F)c2[n-]cnc2n1	mol4856	Nc1nc(C(F)(F)F)c2[nH]cnc2n1
1.85	Datawarrior	1	0	Nc1nc(C(F)(F)F)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(C(F)(F)F)[nH+]1,[NH3+]c1nc(C(F)(F)F)c2[nH]cnc2n1,Nc1nc(C(F)(F)F)c2[nH]c[nH+]c2n1	Nc1nc(C(F)(F)F)c2[nH]cnc2n1	mol4856	Nc1nc(C(F)(F)F)c2[nH]cnc2n1
9.68	Datawarrior	0	-1	COC(=O)Nc1ncnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
2.27	Datawarrior	1	0	COC(=O)Nc1nc[nH+]c2nc[nH]c12,COC(=O)Nc1ncnc2[nH+]c[nH]c12,COC(=O)Nc1[nH+]cnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[nH]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
12.1	Datawarrior	-1	-2	COC(=O)Nc1ncnc2nc[n-]c12	COC(=O)[N-]c1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
3.25	Datawarrior	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
3.08	Datawarrior	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
-3.92	Datawarrior	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+]nn2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
2.98	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
7.9	Datawarrior	0	-1	CN(C)C(=O)c1ncnc2nc[nH]c12	CN(C)C(=O)c1ncnc2nc[n-]c12	mol4878	CN(C)C(=O)c1ncnc2nc[nH]c12
6.73	Datawarrior	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
-0.35	Datawarrior	2	1	Nc1cc(N2CCOCC2)[nH+]c([NH3+])n1,Nc1nc(N2CCOCC2)cc([NH3+])[nH+]1,[NH3+]c1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc([NH+]2CCOCC2)n1,Nc1cc(N2CCOCC2)nc([NH3+])[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)[nH+]1,Nc1cc([NH+]2CCOCC2)[nH+]c(N)n1	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	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
3.86	Datawarrior	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
7.7	Datawarrior	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
7.4	Datawarrior	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
6.1	Datawarrior	1	0	CCn1nc(-c2ccccc2)sc1=[NH2+],CCn1[nH+]c(-c2ccccc2)sc1=N	CCn1nc(-c2ccccc2)sc1=N	mol4251	CCn1nc(-c2ccccc2)sc1=N
3.0	Datawarrior	1	0	CCNc1[nH+]nc(-c2ccccc2)s1,CCNc1n[nH+]c(-c2ccccc2)s1,CC[NH2+]c1nnc(-c2ccccc2)s1	CCNc1nnc(-c2ccccc2)s1	mol4250	CCNc1nnc(-c2ccccc2)s1
10.0	Datawarrior	0	-1	[O-]/N=C1\C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]N=C1C=C/C(=[NH+]\O)c2cccnc21	[O-]N=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=NO)c2ncccc21,[O-]N=C1C=C/C(=N\[O-])c2ccc[nH+]c21	mol13465	ON=C1C=C/C(=N\O)c2cccnc21
3.7	Datawarrior	1	0	ON=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=[NH+]\O)c2cccnc21,O/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]/N=C1\C=CC(=[NH+]O)c2[nH+]cccc21,[O-]N=C1C=C/C(=[NH+]\O)c2ccc[nH+]c21	[O-]/N=C1\C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]N=C1C=C/C(=[NH+]\O)c2cccnc21	mol13465	ON=C1C=C/C(=N\O)c2cccnc21
2.21	Datawarrior	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
9.0	Datawarrior	0	-1	Cc1cc([O-])n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)n1,Cc1cc([O-])n(C2CCN(C)CC2)[nH+]1	Cc1cc([O-])n(C2CCN(C)CC2)n1	mol13467	Cc1cc(O)n(C2CCN(C)CC2)n1
6.63	Datawarrior	1	0	Cc1cc(O)n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)[nH+]1,Cc1cc([O-])n(C2CC[NH+](C)CC2)[nH+]1	Cc1cc([O-])n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)n1,Cc1cc([O-])n(C2CCN(C)CC2)[nH+]1	mol13467	Cc1cc(O)n(C2CCN(C)CC2)n1
7.38	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1ncn[nH]1	[O-][S@@+](Cc1ccccc1)c1ncn[n-]1	mol13468	[O-][S+](Cc1ccccc1)c1ncn[nH]1
6.09	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1cnn[nH]1	[O-][S@@+](Cc1ccccc1)c1cnn[n-]1	mol13469	[O-][S+](Cc1ccccc1)c1cnn[nH]1
3.97	Datawarrior	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
2.21	Datawarrior	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
1.59	Datawarrior	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
1.63	Datawarrior	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
4.86	Datawarrior	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.58	Datawarrior	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
3.23	Datawarrior	0	-1	CC#CC#CCC(=O)O	CC#CC#CCC(=O)[O-]	mol9947	CC#CC#CCC(=O)O
2.61	Datawarrior	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
1.91	Datawarrior	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
4.83	Datawarrior	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
2.66	Datawarrior	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
4.44	Datawarrior	0	-1	CCC/C=C(/C)C(=O)O	CCC/C=C(/C)C(=O)[O-]	mol736	CCC/C=C(/C)C(=O)O
5.13	Datawarrior	0	-1	CCC/C=C(\C)C(=O)O	CCC/C=C(\C)C(=O)[O-]	mol10004	CCC/C=C(\C)C(=O)O
4.8	Datawarrior	0	-1	C=C(CCCC)C(=O)O	C=C(CCCC)C(=O)[O-]	mol10003	C=C(CCCC)C(=O)O
11.33	Datawarrior	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
9.82	Datawarrior	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
12.8	Datawarrior	0	-1	CC[C@H](CC(C)C)OO	CC[C@H](CC(C)C)O[O-]	mol13475	CCC(CC(C)C)OO
9.46	Datawarrior	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
3.82	Datawarrior	0	-1	CCCS[C@H](C)C(=O)O	CCCS[C@H](C)C(=O)[O-]	mol13476	CCCSC(C)C(=O)O
3.33	Datawarrior	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.56	Datawarrior	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
3.81	Datawarrior	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.78	Datawarrior	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
5.4	Datawarrior	0	-1	CC[Si](C)(C)CC(=O)O	CC[Si](C)(C)CC(=O)[O-]	mol13480	CC[Si](C)(C)CC(=O)O
4.91	Datawarrior	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
2.21	Datawarrior	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
2.3	Datawarrior	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
9.51	Datawarrior	0	-1	CCOC(=O)/C=C(/C)O	CCOC(=O)/C=C(/C)[O-]	mol13484	CCOC(=O)/C=C(/C)O
10.66	Datawarrior	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
4.66	Datawarrior	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.6	Datawarrior	0	-1	CC(=O)C(C=O)C(C)=O	CC(=O)[C-](C=O)C(C)=O,[CH2-]C(=O)C(C=O)C(C)=O	mol13485	CC(=O)C(C=O)C(C)=O
4.77	Datawarrior	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
10.09	Datawarrior	1	0	C[NH+](C)CC(C)(C)CN,CN(C)CC(C)(C)C[NH3+]	CN(C)CC(C)(C)CN	mol13487	CN(C)CC(C)(C)CN
7.4	Datawarrior	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
8.3	Datawarrior	1	0	CCCC[NH2+]CCC#N	CCCCNCCC#N	mol13488	CCCCNCCC#N
7.62	Datawarrior	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
9.8	Datawarrior	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
7.73	Datawarrior	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
9.49	Datawarrior	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
5.4	Datawarrior	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
7.3	Datawarrior	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
2.6	Datawarrior	0	-1	NC(=O)NOCC(=O)O	NC(=O)NOCC(=O)[O-]	mol13490	NC(=O)NOCC(=O)O
4.1	Datawarrior	0	-1	CCC([N+](=O)[O-])=[N+]([O-])O	CCC([N+](=O)[O-])=[N+]([O-])[O-]	mol13491	CCC([N+](=O)[O-])=[N+]([O-])O
5.67	Datawarrior	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
8.5	Datawarrior	0	-1	CC(C)=NNS(C)(=O)=O	CC(C)=N[N-]S(C)(=O)=O	mol13492	CC(C)=NNS(C)(=O)=O
8.0	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol13493	CC(C)CC(N)C(N)=O
7.84	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol13493	CC(C)CC(N)C(N)=O
11.2	Datawarrior	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
2.02	Datawarrior	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
8.93	Datawarrior	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
2.14	Datawarrior	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
8.79	Datawarrior	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
11.85	Datawarrior	-1	-2	NC(=O)C[C@@H](N)C(=O)[O-]	[NH-]C(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
7.95	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol13496	NC(=O)C(N)CC(=O)O
8.02	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol13496	NC(=O)C(N)CC(=O)O
2.97	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CC(=O)O	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	mol13496	NC(=O)C(N)CC(=O)O
10.1	Datawarrior	-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
12.1	Datawarrior	-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
8.31	Datawarrior	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
9.86	Datawarrior	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
10.76	Datawarrior	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.74	Datawarrior	1	0	C#CCCCCCC[NH3+]	C#CCCCCCCN	mol13498	C#CCCCCCCN
10.28	Datawarrior	1	0	CC(C)CCC[C@@H](C)[NH3+]	CC(C)CCC[C@@H](C)N	mol3249	CC(C)CCCC(C)N
11.29	Datawarrior	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
10.59	Datawarrior	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.77	Datawarrior	1	0	CC[C@H](C)[NH2+]CC(C)C	CC[C@H](C)NCC(C)C	mol13499	CCC(C)NCC(C)C
10.94	Datawarrior	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
10.99	Datawarrior	1	0	CCCCC[C@H](C)[NH2+]C	CCCCC[C@H](C)NC	mol3251	CCCCCC(C)NC
11.44	Datawarrior	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
10.83	Datawarrior	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.84	Datawarrior	1	0	CC(C)(C)CC(C)(C)[NH3+]	CC(C)(C)CC(C)(C)N	mol2382	CC(C)(C)CC(C)(C)N
9.24	Datawarrior	1	0	C#CCCCC[NH+](C)C	C#CCCCCN(C)C	mol3247	C#CCCCCN(C)C
9.62	Datawarrior	1	0	CC[NH+](CC)CCSC	CCN(CC)CCSC	mol13501	CCN(CC)CCSC
10.8	Datawarrior	1	0	CC(C)[NH2+]C[Si](C)(C)C	CC(C)NC[Si](C)(C)C	mol2046	CC(C)NC[Si](C)(C)C
3.5	Datawarrior	0	-1	O=C([O-])CC(=O)/C=[NH+]/O,O=C(O)CC(=O)/C=N/O	O=C(O)CC(=O)/C=N/[O-],O=C([O-])CC(=O)/C=N/O	mol13503	O=C(O)CC(=O)/C=N/O
8.7	Datawarrior	-1	-2	O=C(O)CC(=O)/C=N/[O-],O=C([O-])CC(=O)/C=N/O	O=C([O-])CC(=O)/C=N/[O-]	mol13503	O=C(O)CC(=O)/C=N/O
9.54	Datawarrior	-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
5.82	Datawarrior	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
9.71	Datawarrior	1	0	CCOC(=O)CCC[NH3+]	CCOC(=O)CCCN	mol225	CCOC(=O)CCCN
4.04	Datawarrior	0	-1	CC(C)(C#N)CC(=O)O	CC(C)(C#N)CC(=O)[O-]	mol13504	CC(C)(C#N)CC(=O)O
8.7	Datawarrior	1	0	C=C(C)C(=O)OCC[NH3+]	C=C(C)C(=O)OCCN	mol13505	C=C(C)C(=O)OCCN
8.69	Datawarrior	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.9	Datawarrior	0	-1	CC(C)=CC(=O)/C=N/O	CC(C)=CC(=O)/C=N/[O-]	mol13506	CC(C)=CC(=O)/C=N/O
9.5	Datawarrior	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
8.88	Datawarrior	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
9.58	Datawarrior	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.94	Datawarrior	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
8.3	Datawarrior	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
3.04	Datawarrior	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
7.71	Datawarrior	1	0	CCOC(=O)[C@H]([NH3+])CC	CCOC(=O)[C@H](N)CC	mol5270	CCOC(=O)C(N)CC
4.37	Datawarrior	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.76	Datawarrior	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
2.32	Datawarrior	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.16	Datawarrior	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
2.35	Datawarrior	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
10.12	Datawarrior	0	-1	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	CC(C)CNCC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
1.98	Datawarrior	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
10.5	Datawarrior	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
2.21	Datawarrior	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
10.19	Datawarrior	0	-1	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	CCCN[C@H](C)C(=O)[O-]	mol13510	CCCNC(C)C(=O)O
2.29	Datawarrior	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
2.39	Datawarrior	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
9.89	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
9.76	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.46	Datawarrior	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
2.54	Datawarrior	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
9.76	Datawarrior	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
9.62	Datawarrior	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
2.31	Datawarrior	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
9.77	Datawarrior	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
2.26	Datawarrior	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
9.62	Datawarrior	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-]	mol13512	CCC(C)C(N)C(=O)O
9.9	Datawarrior	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
11.03	Datawarrior	0	-1	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	CCNCCCC(=O)[O-]	mol13514	CCNCCCC(=O)O
3.92	Datawarrior	1	0	CC[NH2+]CCCC(=O)O	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	mol13514	CCNCCCC(=O)O
7.56	Datawarrior	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
3.19	Datawarrior	0	-1	CSC(=S)NCC(=O)O	CSC(=S)NCC(=O)[O-]	mol9286	CSC(=S)NCC(=O)O
10.0	Datawarrior	1	0	C[C@H](O)C[NH2+]C(C)(C)C	C[C@H](O)CNC(C)(C)C	mol3199	CC(O)CNC(C)(C)C
9.69	Datawarrior	1	0	COC[C@@H](C)C[NH+](C)C	COC[C@@H](C)CN(C)C	mol13516	COCC(C)CN(C)C
11.6	Datawarrior	0	-1	CCCCCC/C=N/O	CCCCCC/C=N/[O-]	mol13517	CCCCCC/C=N/O
8.27	Datawarrior	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
11.52	Datawarrior	0	-1	CCNC(=S)OC(C)C	CC[N-]C(=S)OC(C)C	mol9921	CCNC(=S)OC(C)C
3.16	Datawarrior	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
7.44	Datawarrior	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
4.59	Datawarrior	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
9.64	Datawarrior	0	-1	CCOC(=O)C(C)=NO	CCOC(=O)C(C)=N[O-]	mol13520	CCOC(=O)C(C)=NO
3.98	Datawarrior	0	-1	CNC(=O)/C=C\C(=O)O	CNC(=O)/C=C\C(=O)[O-]	mol13521	CNC(=O)/C=C\C(=O)O
5.23	Datawarrior	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
9.23	Datawarrior	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
5.9	Datawarrior	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
10.24	Datawarrior	1	0	CNCCN(C)CC[NH3+],CNCC[NH+](C)CCN,C[NH2+]CCN(C)CCN	CNCCN(C)CCN	mol13522	CNCCN(C)CCN
3.38	Datawarrior	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
9.68	Datawarrior	2	1	C[NH2+]CC[NH+](C)CCN,CNCC[NH+](C)CC[NH3+],C[NH2+]CCN(C)CC[NH3+]	CNCCN(C)CC[NH3+],CNCC[NH+](C)CCN,C[NH2+]CCN(C)CCN	mol13522	CNCCN(C)CCN
10.6	Datawarrior	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
9.91	Datawarrior	1	0	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	CN(C)CCNCCN	mol13524	CN(C)CCNCCN
4.36	Datawarrior	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
9.12	Datawarrior	2	1	CN(C)CC[NH2+]CC[NH3+],C[NH+](C)CC[NH2+]CCN,C[NH+](C)CCNCC[NH3+]	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
13.8	Datawarrior	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
10.72	Datawarrior	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
8.08	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.72	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.0	Datawarrior	1	0	NC(=O)C[C@@H]([NH3+])C(N)=O	NC(=O)C[C@@H](N)C(N)=O	mol13525	NC(=O)CC(N)C(N)=O
1.9	Datawarrior	0	-1	N#CC(O)=C(C#N)C#N	N#CC([O-])=C(C#N)C#N	mol13526	N#CC(O)=C(C#N)C#N
7.58	Datawarrior	0	-1	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	N=C(N)NOCC(=O)[O-],[N-]=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
2.69	Datawarrior	1	0	NC(=[NH2+])NOCC(=O)O	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
3.96	Datawarrior	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
9.54	Datawarrior	0	-1	c1ncc2cn[nH]c2n1	c1ncc2cn[n-]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.84	Datawarrior	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.45	Datawarrior	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92	Datawarrior	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
1.31	Datawarrior	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.86	Datawarrior	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
6.89	Datawarrior	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
5.51	Datawarrior	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.63	Datawarrior	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
4.48	Datawarrior	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
12.1	Datawarrior	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
11.7	Datawarrior	0	-1	C1CN=C2NCC[C@@H]2C1	C1CN=C2[N-]CC[C@@H]2C1	mol13528	C1CN=C2NCCC2C1
5.36	Datawarrior	1	0	Cc1csc2[nH+]ccn12	Cc1csc2nccn12	mol13529	Cc1csc2nccn12
9.81	Datawarrior	1	0	CC1=CSC2=[NH+]CCN12	CC1=CSC2=NCCN12	mol13530	CC1=CSC2=NCCN12
5.49	Datawarrior	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
6.47	Datawarrior	1	0	c1ccc([C@@H]2C[NH2+]2)cc1	c1ccc([C@@H]2CN2)cc1	mol13532	c1ccc(C2CN2)cc1
11.29	Datawarrior	1	0	C[C@H]1C[NH+]2CCC1CC2	C[C@H]1CN2CCC1CC2	mol13533	CC1CN2CCC1CC2
8.31	Datawarrior	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
11.44	Datawarrior	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
11.33	Datawarrior	1	0	C[C@@H]1CC2CC[NH+]1CC2	C[C@@H]1CC2CCN1CC2	mol13535	CC1CC2CCN1CC2
10.59	Datawarrior	1	0	C[C@@H]1CC[NH+]2CC=C[C@H]12	C[C@@H]1CCN2CC=C[C@H]12	mol13536	C[C@@H]1CCN2CC=C[C@H]12
12.02	Datawarrior	1	0	C[C@@H]1CC[C@@H]2CCC[NH+]21	C[C@@H]1CC[C@@H]2CCCN21	mol13537	C[C@@H]1CC[C@@H]2CCCN21
11.74	Datawarrior	1	0	C[C@H]1CC[C@@H]2CCC[NH+]21	C[C@H]1CC[C@@H]2CCCN21	mol13538	C[C@H]1CC[C@@H]2CCCN21
6.98	Datawarrior	1	0	Cl[C@H]1CC2CC[NH+]1CC2	Cl[C@H]1CC2CCN1CC2	mol13539	ClC1CC2CCN1CC2
8.79	Datawarrior	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
1.38	Datawarrior	1	0	c1ccc2sc[nH+]c2c1	c1ccc2scnc2c1	mol13541	c1ccc2scnc2c1
9.63	Datawarrior	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
7.27	Datawarrior	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
9.93	Datawarrior	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
4.88	Datawarrior	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
1.6	Datawarrior	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.39	Datawarrior	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
6.1	Datawarrior	1	0	c1cc2[nH]c[nH+]c2cn1,c1nc2c[nH+]ccc2[nH]1	c1cc2[nH]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
10.88	Datawarrior	0	-1	c1cc2[nH]cnc2cn1	c1cc2[n-]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
3.95	Datawarrior	1	0	c1c[nH+]c2nc[nH]c2c1,c1cnc2[nH+]c[nH]c2c1	c1cnc2nc[nH]c2c1	mol4685	c1cnc2nc[nH]c2c1
11.08	Datawarrior	0	-1	c1cnc2nc[nH]c2c1	c1cnc2nc[n-]c2c1	mol4685	c1cnc2nc[nH]c2c1
5.48	Datawarrior	0	-1	Sc1ccc(Cl)c(Cl)c1	[S-]c1ccc(Cl)c(Cl)c1	mol13545	Sc1ccc(Cl)c(Cl)c1
7.62	Datawarrior	0	-1	O=C1COCC(=O)C1=O	O=C1[CH-]OCC(=O)C1=O	mol13546	O=C1COCC(=O)C1=O
3.15	Datawarrior	0	-1	O=C(O)[C@H]1COCCO1	O=C([O-])[C@H]1COCCO1	mol13547	O=C(O)C1COCCO1
1.92	Datawarrior	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
7.31	Datawarrior	-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
10.48	Datawarrior	-1	-2	O=c1[cH-]occ(O)c1=O,O=C1COC=C([O-])C1=O	O=c1[cH-]occ([O-])c1=O	mol13549	O=C1COC=C(O)C1=O
7.53	Datawarrior	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
5.64	Datawarrior	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
9.82	Datawarrior	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.92	Datawarrior	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
10.24	Datawarrior	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
9.83	Datawarrior	0	-1	OCc1cccc(O)c1	[O-]c1cccc(CO)c1	mol9969	OCc1cccc(O)c1
10.11	Datawarrior	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.78	Datawarrior	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
4.2	Datawarrior	0	-1	CC1(C)CC(=O)CC1=O	CC1(C)[CH-]C(=O)CC1=O,CC1(C)CC(=O)[CH-]C1=O	mol13551	CC1(C)CC(=O)CC1=O
11.23	Datawarrior	0	-1	C[C@@H]1CCCC(=O)C1=O	C[C-]1CCCC(=O)C1=O,C[C@@H]1CC[CH-]C(=O)C1=O	mol13552	CC1CCCC(=O)C1=O
9.28	Datawarrior	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
9.62	Datawarrior	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
13.27	Datawarrior	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
6.87	Datawarrior	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
4.89	Datawarrior	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
12.43	Datawarrior	0	-1	OC(O)c1ccccc1	[O-]C(O)c1ccccc1	mol13553	OC(O)c1ccccc1
5.4	Datawarrior	0	-1	O=c1ccccc(O)c1	O=c1ccccc([O-])c1	mol13554	O=c1ccccc(O)c1
8.36	Datawarrior	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
9.7	Datawarrior	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
8.86	Datawarrior	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
6.35	Datawarrior	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
7.82	Datawarrior	0	-1	CC(=O)[C@H]1CCCC1=O	CC(=O)[C@H]1CC[CH-]C1=O,CC(=O)[C-]1CCCC1=O,[CH2-]C(=O)[C@H]1CCCC1=O	mol9983	CC(=O)C1CCCC1=O
9.51	Datawarrior	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
0.38	Datawarrior	1	0	Cc1cc(O)cc(C)[o+]1	Cc1cc([O-])cc(C)[o+]1	mol13555	Cc1cc(O)cc(C)[o+]1
3.41	Datawarrior	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
3.8	Datawarrior	0	-1	O=C(O)c1csc(Cl)c1	O=C([O-])c1csc(Cl)c1	mol13556	O=C(O)c1csc(Cl)c1
3.11	Datawarrior	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.3	Datawarrior	0	-1	O=C(O)c1ccc(Br)s1	O=C([O-])c1ccc(Br)s1	mol9477	O=C(O)c1ccc(Br)s1
3.7	Datawarrior	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
8.81	Datawarrior	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
10.78	Datawarrior	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.67	Datawarrior	0	-1	Oc1ccc(O)c(Br)c1	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	mol9644	Oc1ccc(O)c(Br)c1
10.68	Datawarrior	-1	-2	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	[O-]c1ccc([O-])c(Br)c1	mol9644	Oc1ccc(O)c(Br)c1
3.66	Datawarrior	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
1.72	Datawarrior	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.63	Datawarrior	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
4.07	Datawarrior	0	-1	O=C(O)Cc1ccsc1	O=C([O-])Cc1ccsc1	mol13558	O=C(O)Cc1ccsc1
3.85	Datawarrior	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
4.24	Datawarrior	0	-1	Cc1cc(C(=O)O)cs1	Cc1cc(C(=O)[O-])cs1	mol13559	Cc1cc(C(=O)O)cs1
10.13	Datawarrior	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.32	Datawarrior	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
9.91	Datawarrior	0	-1	C=Cc1ccc(O)cc1	C=Cc1ccc([O-])cc1	mol13561	C=Cc1ccc(O)cc1
10.51	Datawarrior	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.36	Datawarrior	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.6	Datawarrior	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.56	Datawarrior	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
8.58	Datawarrior	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.07	Datawarrior	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.01	Datawarrior	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.8	Datawarrior	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
6.8	Datawarrior	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
7.77	Datawarrior	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
6.6	Datawarrior	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
7.71	Datawarrior	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
9.5	Datawarrior	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.6	Datawarrior	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.4	Datawarrior	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
5.9	Datawarrior	0	-1	O=c1cccccc1S	O=c1cccccc1[S-]	mol10104	O=c1cccccc1S
8.7	Datawarrior	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
2.44	Datawarrior	0	-1	O=C(S)c1ccccc1	O=C([S-])c1ccccc1	mol13563	O=C(S)c1ccccc1
6.39	Datawarrior	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.76	Datawarrior	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
9.47	Datawarrior	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
1.92	Datawarrior	0	-1	O=C(O)[C@H]1O[C@@H]1C(=O)O	O=C([O-])[C@H]1O[C@@H]1C(=O)O	mol13564	O=C(O)[C@H]1O[C@@H]1C(=O)O
3.25	Datawarrior	-1	-2	O=C([O-])[C@H]1O[C@@H]1C(=O)O	O=C([O-])[C@H]1O[C@@H]1C(=O)[O-]	mol13564	O=C(O)[C@H]1O[C@@H]1C(=O)O
3.92	Datawarrior	-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
8.97	Datawarrior	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.2	Datawarrior	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
5.0	Datawarrior	0	-1	CC1=CC(=O)CC(=O)O1	Cc1cc(=O)[cH-]c(=O)o1,[CH2-]C1=CC(=O)CC(=O)O1	mol13566	CC1=CC(=O)CC(=O)O1
5.1	Datawarrior	0	-1	C[C@H]1CC(=O)CC(=O)O1	C[C@H]1[CH-]C(=O)CC(=O)O1,C[C@H]1CC(=O)[CH-]C(=O)O1	mol13567	CC1CC(=O)CC(=O)O1
4.16	Datawarrior	0	-1	O=C(O)C1=C(CO)CC1	O=C([O-])C1=C(CO)CC1	mol13568	O=C(O)C1=C(CO)CC1
3.42	Datawarrior	0	-1	Cc1ccc(C(=O)O)o1	Cc1ccc(C(=O)[O-])o1	mol13569	Cc1ccc(C(=O)O)o1
3.84	Datawarrior	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
4.11	Datawarrior	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.25	Datawarrior	0	-1	O=C(O)[C@@H]1CCCOC1	O=C([O-])[C@@H]1CCCOC1	mol13570	O=C(O)C1CCCOC1
4.83	Datawarrior	0	-1	CCO[C@H]1C[C@H]1C(=O)O	CCO[C@H]1C[C@H]1C(=O)[O-]	mol13571	CCO[C@H]1C[C@H]1C(=O)O
4.46	Datawarrior	0	-1	CCO[C@H]1C[C@@H]1C(=O)O	CCO[C@H]1C[C@@H]1C(=O)[O-]	mol13572	CCO[C@H]1C[C@@H]1C(=O)O
3.72	Datawarrior	0	-1	O=C(O)Cc1ccco1	O=C([O-])Cc1ccco1	mol13573	O=C(O)Cc1ccco1
4.29	Datawarrior	0	-1	CC[C@H]1C(=O)COC1=O	CC[C-]1C(=O)COC1=O,CC[C@H]1C(=O)[CH-]OC1=O	mol13574	CCC1C(=O)COC1=O
4.07	Datawarrior	0	-1	O=C(O)Cc1ccoc1	O=C([O-])Cc1ccoc1	mol13575	O=C(O)Cc1ccoc1
4.19	Datawarrior	0	-1	CC(=O)[C@@H]1C[C@@H]1C(=O)O	CC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol13576	CC(=O)[C@@H]1C[C@@H]1C(=O)O
8.83	Datawarrior	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
14.1	Datawarrior	-2	-3	[O-]c1cc([O-])cc(O)c1	[O-]c1cc([O-])cc([O-])c1	mol8747	Oc1cc(O)cc(O)c1
2.69	Datawarrior	0	-1	O=C(O)c1cc(Cl)co1	O=C([O-])c1cc(Cl)co1	mol13577	O=C(O)c1cc(Cl)co1
2.94	Datawarrior	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
3.12	Datawarrior	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1,O=C1[CH-]C(=O)C[S+](O)[CH-]1,O=C1[CH-][S+](O)[CH-]C(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
3.71	Datawarrior	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
7.65	Datawarrior	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
3.6	Datawarrior	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
9.34	Datawarrior	0	-1	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	Nc1ncnc([S-])c1N	mol7298	Nc1ncnc(S)c1N
2.21	Datawarrior	1	0	Nc1[nH+]cnc(S)c1N,Nc1[nH+]cnc([S-])c1[NH3+],Nc1c([S-])nc[nH+]c1[NH3+],[NH3+]c1ncnc([S-])c1[NH3+],Nc1nc[nH+]c(S)c1N,Nc1c([NH3+])ncnc1S,Nc1ncnc(S)c1[NH3+]	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	mol7298	Nc1ncnc(S)c1N
10.39	Datawarrior	0	-1	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
2.96	Datawarrior	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
2.12	Datawarrior	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
2.27	Datawarrior	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
3.1	Datawarrior	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
5.32	Datawarrior	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
9.5	Datawarrior	0	-1	Nc1c[nH]nc1[N+](=O)[O-]	Nc1c[n-]nc1[N+](=O)[O-]	mol13583	Nc1c[nH]nc1[N+](=O)[O-]
9.73	Datawarrior	0	-1	Nc1n[nH]cc1[N+](=O)[O-]	Nc1n[n-]cc1[N+](=O)[O-]	mol6795	Nc1n[nH]cc1[N+](=O)[O-]
9.86	Datawarrior	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
3.57	Datawarrior	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
1.34	Datawarrior	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
1.74	Datawarrior	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
10.0	Datawarrior	1	0	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	NCc1ccc(N)cc1	mol13584	NCc1ccc(N)cc1
4.16	Datawarrior	2	1	[NH3+]Cc1ccc([NH3+])cc1	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	mol13584	NCc1ccc(N)cc1
9.37	Datawarrior	1	0	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	NCCc1ccncc1	mol13585	NCCc1ccncc1
4.98	Datawarrior	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1
9.68	Datawarrior	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
9.44	Datawarrior	1	0	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	NCCc1cccnc1	mol13587	NCCc1cccnc1
4.64	Datawarrior	2	1	[NH3+]CCc1ccc[nH+]c1	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1
9.51	Datawarrior	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.93	Datawarrior	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
10.66	Datawarrior	1	0	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	CN(C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
7.71	Datawarrior	2	1	C[NH+](C)C1CC[NH2+]CC1	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
5.0	Datawarrior	1	0	Cc1ccc(N)c([NH3+])c1,Cc1ccc([NH3+])c(N)c1	Cc1ccc(N)c(N)c1	mol5985	Cc1ccc(N)c(N)c1
11.8	Datawarrior	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
3.78	Datawarrior	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
6.35	Datawarrior	1	0	C[NH+]1CCC=C(C#N)C1	CN1CCC=C(C#N)C1	mol13590	CN1CCC=C(C#N)C1
4.81	Datawarrior	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
4.17	Datawarrior	1	0	CCc1ccc(C)[nH+]n1,CCc1ccc(C)n[nH+]1	CCc1ccc(C)nn1	mol4033	CCc1ccc(C)nn1
3.59	Datawarrior	1	0	CCCc1ccc[nH+]n1,CCCc1cccn[nH+]1	CCCc1cccnn1	mol4047	CCCc1cccnn1
4.48	Datawarrior	1	0	Cc1[nH+]n(C)c(C)c1C	Cc1nn(C)c(C)c1C	mol6936	Cc1nn(C)c(C)c1C
6.66	Datawarrior	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
4.17	Datawarrior	1	0	CCc1c[nH+]nc(C)c1,CCc1cn[nH+]c(C)c1	CCc1cnnc(C)c1	mol4035	CCc1cnnc(C)c1
4.03	Datawarrior	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
0.95	Datawarrior	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
6.67	Datawarrior	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
-1.91	Datawarrior	2	1	C[NH+](C)c1ccc[nH+]c1	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	mol6474	CN(C)c1cccnc1
4.55	Datawarrior	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
7.14	Datawarrior	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.35	Datawarrior	1	0	CC(C)(C)n1cc[nH+]c1	CC(C)(C)n1ccnc1	mol6653	CC(C)(C)n1ccnc1
8.2	Datawarrior	1	0	CCCn1cc[nH+]c1C	CCCn1ccnc1C	mol13595	CCCn1ccnc1C
7.84	Datawarrior	1	0	Cc1cc(C)nc([NH3+])c1,Cc1cc(C)[nH+]c(N)c1	Cc1cc(C)nc(N)c1	mol13596	Cc1cc(C)nc(N)c1
2.83	Datawarrior	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
9.17	Datawarrior	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
2.65	Datawarrior	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
-3.6	Datawarrior	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
8.96	Datawarrior	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
2.91	Datawarrior	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
8.36	Datawarrior	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
3.93	Datawarrior	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
7.65	Datawarrior	0	-1	CC1(C)NC(=S)NC1=S	CC1(C)NC(=S)[N-]C1=S,CC1(C)[N-]C(=S)NC1=S	mol9427	CC1(C)NC(=S)NC1=S
3.66	Datawarrior	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
12.02	Datawarrior	-1	-2	Cc1cc(S)nc([S-])n1,Cc1cc([S-])nc(S)n1	Cc1cc([S-])nc([S-])n1	mol13599	Cc1cc(S)nc(S)n1
6.87	Datawarrior	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
6.96	Datawarrior	0	-1	Cn1c(S)nccc1=S	Cn1c([S-])nccc1=S	mol13600	Cn1c(S)nccc1=S
1.96	Datawarrior	1	0	Cc1[nH+]n(C)c(C)c1Cl	Cc1nn(C)c(C)c1Cl	mol13601	Cc1nn(C)c(C)c1Cl
4.3	Datawarrior	1	0	Nc1ccc(Cl)cc1[NH3+],Nc1cc(Cl)ccc1[NH3+]	Nc1ccc(Cl)cc1N	mol5977	Nc1ccc(Cl)cc1N
10.0	Datawarrior	1	0	C1C[NH2+]CCSCCN1	C1CNCCSCCN1	mol13602	C1CNCCSCCN1
4.16	Datawarrior	2	1	C1C[NH2+]CCSCC[NH2+]1	C1C[NH2+]CCSCCN1	mol13602	C1CNCCSCCN1
9.97	Datawarrior	1	0	C[NH+]=c1scc(C)n1C	CN=c1scc(C)n1C	mol13603	CN=c1scc(C)n1C
6.08	Datawarrior	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
1.95	Datawarrior	1	0	CSc1nc(C)cc[nH+]1,CSc1nccc(C)[nH+]1	CSc1nccc(C)n1	mol4216	CSc1nccc(C)n1
3.25	Datawarrior	1	0	CSc1cc(C)[nH+]cn1,CSc1cc(C)nc[nH+]1	CSc1cc(C)ncn1	mol4217	CSc1cc(C)ncn1
2.8	Datawarrior	1	0	Cc1cc(C)[nH+]c(S)n1	Cc1cc(C)nc(S)n1	mol4203	Cc1cc(C)nc(S)n1
8.5	Datawarrior	0	-1	Cc1cc(C)nc(S)n1	Cc1cc(C)nc([S-])n1	mol4203	Cc1cc(C)nc(S)n1
3.0	Datawarrior	0	-1	O=C(O)c1cccnn1,O=C([O-])c1ccc[nH+]n1,O=C([O-])c1cccn[nH+]1	O=C([O-])c1cccnn1	mol13605	O=C(O)c1cccnn1
3.99	Datawarrior	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
2.85	Datawarrior	0	-1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	O=C([O-])c1ncccn1	mol1344	O=C(O)c1ncccn1
-1.13	Datawarrior	1	0	O=C([O-])c1[nH+]ccc[nH+]1,O=C(O)c1nccc[nH+]1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	mol1344	O=C(O)c1ncccn1
2.7	Datawarrior	0	-1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	O=C([O-])c1cnccn1	mol13606	O=C(O)c1cnccn1
-0.7	Datawarrior	1	0	O=C(O)c1c[nH+]ccn1,O=C([O-])c1c[nH+]cc[nH+]1,O=C(O)c1cncc[nH+]1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	mol13606	O=C(O)c1cnccn1
11.86	Datawarrior	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
9.19	Datawarrior	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
2.8	Datawarrior	0	-1	O=C([O-])c1cc[nH+]nc1,O=C(O)c1ccnnc1,O=C([O-])c1ccn[nH+]c1	O=C([O-])c1ccnnc1	mol13608	O=C(O)c1ccnnc1
5.65	Datawarrior	0	-1	Cn1nc(O)ccc1=O	Cn1nc([O-])ccc1=O	mol6960	Cn1nc(O)ccc1=O
1.2	Datawarrior	1	0	Cc1cc(O)nc(O)[nH+]1,Cc1cc(O)[nH+]c(O)n1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	mol4173	Cc1cc(O)nc(O)n1
9.29	Datawarrior	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
1.86	Datawarrior	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
1.75	Datawarrior	1	0	COc1cnc[nH+]c1O,COc1c[nH+]cnc1O	COc1cncnc1O,COc1c[nH+]cnc1[O-]	mol1354	COc1cncnc1O
8.6	Datawarrior	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
9.73	Datawarrior	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.94	Datawarrior	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
8.25	Datawarrior	0	-1	NS(=O)(=O)c1nccs1	[NH-]S(=O)(=O)c1nccs1	mol13609	NS(=O)(=O)c1nccs1
4.15	Datawarrior	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
10.72	Datawarrior	-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
10.4	Datawarrior	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
5.7	Datawarrior	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
3.05	Datawarrior	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
10.5	Datawarrior	0	-1	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	Nc1cccc(N)c1[O-]	mol3322	Nc1cccc(N)c1O
5.5	Datawarrior	1	0	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	mol3322	Nc1cccc(N)c1O
2.7	Datawarrior	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
7.03	Datawarrior	1	0	COCc1[nH]cc(C)[nH+]1	COCc1nc(C)c[nH]1	mol13611	COCc1nc(C)c[nH]1
7.94	Datawarrior	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
10.52	Datawarrior	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.57	Datawarrior	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
12.12	Datawarrior	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.25	Datawarrior	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
8.9	Datawarrior	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
5.03	Datawarrior	1	0	CC(=O)n1cc[nH+]c1C	CC(=O)n1ccnc1C	mol13613	CC(=O)n1ccnc1C
13.5	Datawarrior	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32	Datawarrior	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
2.1	Datawarrior	1	0	Cc1cc(=O)n(C)c[nH+]1	Cc1cc(=O)n(C)cn1	mol13614	Cc1cc(=O)n(C)cn1
9.91	Datawarrior	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
4.58	Datawarrior	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
10.14	Datawarrior	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.4	Datawarrior	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
10.26	Datawarrior	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94	Datawarrior	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
9.45	Datawarrior	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
4.84	Datawarrior	2	1	[NH3+]CC[NH+]1CCOCC1	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	mol3942	NCCN1CCOCC1
2.0	Datawarrior	1	0	N#CC[NH+]1CCOCC1	N#CCN1CCOCC1	mol3946	N#CCN1CCOCC1
9.03	Datawarrior	1	0	COc1c[nH+]ccc1N,COc1cnccc1[NH3+]	COc1cnccc1N	mol13617	COc1cnccc1N
9.33	Datawarrior	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
5.47	Datawarrior	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
4.24	Datawarrior	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
7.88	Datawarrior	1	0	Cc1[nH]c(CO)[nH+]c1C	Cc1nc(CO)[nH]c1C	mol13619	Cc1nc(CO)[nH]c1C
2.1	Datawarrior	1	0	COc1nc(C)cc[nH+]1,COc1nccc(C)[nH+]1	COc1nccc(C)n1	mol13620	COc1nccc(C)n1
3.65	Datawarrior	1	0	COc1cc(C)nc[nH+]1,COc1cc(C)[nH+]cn1	COc1cc(C)ncn1	mol4211	COc1cc(C)ncn1
4.1	Datawarrior	1	0	Cc1cc([NH3+])cc[n+]1[O-],Cc1cc(N)cc[n+]1O	Cc1cc(N)cc[n+]1[O-]	mol13621	Cc1cc(N)cc[n+]1[O-]
2.61	Datawarrior	1	0	CNc1cccc[n+]1O,C[NH2+]c1cccc[n+]1[O-]	CNc1cccc[n+]1[O-]	mol13622	CNc1cccc[n+]1O
-2.42	Datawarrior	2	1	C[NH2+]c1ccc[n+](O)c1	CNc1ccc[n+](O)c1,C[NH2+]c1ccc[n+]([O-])c1	mol13623	CNc1ccc[n+](O)c1
3.85	Datawarrior	1	0	CNc1cc[n+](O)cc1,C[NH2+]c1cc[n+]([O-])cc1	CNc1cc[n+]([O-])cc1	mol13625	CNc1cc[n+](O)cc1
8.71	Datawarrior	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
7.73	Datawarrior	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
5.06	Datawarrior	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
1.77	Datawarrior	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
6.1	Datawarrior	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13627	O=[N+]([O-])[N-]c1nnn[nH]1
9.89	Datawarrior	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.37	Datawarrior	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.51	Datawarrior	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.23	Datawarrior	1	0	Cc1ccccc1C[NH3+]	Cc1ccccc1CN	mol2099	Cc1ccccc1CN
4.81	Datawarrior	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.94	Datawarrior	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.16	Datawarrior	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
4.37	Datawarrior	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.56	Datawarrior	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.47	Datawarrior	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
3.84	Datawarrior	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
9.36	Datawarrior	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
5.2	Datawarrior	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
6.02	Datawarrior	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
5.83	Datawarrior	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
5.29	Datawarrior	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.67	Datawarrior	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
11.27	Datawarrior	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
4.94	Datawarrior	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
5.36	Datawarrior	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
9.47	Datawarrior	1	0	C[NH+]=C1CCCC[C@@H]1C	CN=C1CCCC[C@@H]1C	mol13628	CN=C1CCCCC1C
4.59	Datawarrior	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
9.64	Datawarrior	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.66	Datawarrior	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
10.45	Datawarrior	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.68	Datawarrior	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol3579	CCN1CCCCC1C
10.21	Datawarrior	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
4.75	Datawarrior	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
5.72	Datawarrior	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.97	Datawarrior	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
7.35	Datawarrior	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
11.1	Datawarrior	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
10.36	Datawarrior	1	0	CCCC[NH+]1CCCC1	CCCCN1CCCC1	mol1301	CCCCN1CCCC1
5.1	Datawarrior	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
10.48	Datawarrior	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
9.78	Datawarrior	1	0	CCC[C@H]1CCC[NH+]1C	CCC[C@H]1CCCN1C	mol3888	CCCC1CCCN1C
10.96	Datawarrior	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
2.49	Datawarrior	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.07	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.3	Datawarrior	1	0	[NH3+]c1ccc(Br)cc1Br	Nc1ccc(Br)cc1Br	mol2066	Nc1ccc(Br)cc1Br
0.36	Datawarrior	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
4.4	Datawarrior	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
9.24	Datawarrior	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
4.05	Datawarrior	1	0	Cc1ccc([NH3+])cc1Cl	Cc1ccc(N)cc1Cl	mol1001	Cc1ccc(N)cc1Cl
3.58	Datawarrior	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
4.02	Datawarrior	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
5.4	Datawarrior	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
-3.2	Datawarrior	1	0	NC(=[SH+])c1ccccc1	NC(=S)c1ccccc1	mol10173	NC(=S)c1ccccc1
4.05	Datawarrior	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
12.2	Datawarrior	0	-1	OC(O)c1ccncc1	[O-]C([O-])c1cc[nH+]cc1,[O-]C(O)c1ccncc1	mol13630	OC(O)c1ccncc1
5.65	Datawarrior	0	-1	Cc1c[nH]cc1C(=O)O	Cc1c[nH]cc1C(=O)[O-],Cc1c[n-]cc1C(=O)O	mol9726	Cc1c[nH]cc1C(=O)O
6.77	Datawarrior	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
4.05	Datawarrior	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
8.1	Datawarrior	1	0	[NH3+]Cc1ccc(C=O)o1	NCc1ccc(C=O)o1	mol13631	NCc1ccc(C=O)o1
9.3	Datawarrior	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
5.7	Datawarrior	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
11.3	Datawarrior	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
10.05	Datawarrior	0	-1	[NH3+]c1cc([O-])ccc1O,Nc1cc(O)ccc1O,[NH3+]c1cc(O)ccc1[O-]	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
11.25	Datawarrior	-1	-2	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	Nc1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
3.3	Datawarrior	0	-1	O=C(O)Cn1cccc1	O=C([O-])Cn1cccc1	mol13632	O=C(O)Cn1cccc1
5.0	Datawarrior	0	-1	Cc1ccc(C(=O)O)[nH]1	Cc1ccc(C(=O)O)[n-]1,Cc1ccc(C(=O)[O-])[nH]1	mol9724	Cc1ccc(C(=O)O)[nH]1
12.8	Datawarrior	0	-1	OC(O)c1ccccn1	O[C-](O)c1ccccn1,[O-]C([O-])c1cccc[nH+]1,[O-]C(O)c1ccccn1	mol13633	OC(O)c1ccccn1
5.1	Datawarrior	0	-1	Cc1cc[nH]c1C(=O)O	Cc1cc[n-]c1C(=O)O,Cc1cc[nH]c1C(=O)[O-]	mol9722	Cc1cc[nH]c1C(=O)O
4.6	Datawarrior	0	-1	Cc1c[nH]c(C(=O)O)c1	Cc1c[nH]c(C(=O)[O-])c1,Cc1c[n-]c(C(=O)O)c1	mol9723	Cc1c[nH]c(C(=O)O)c1
4.51	Datawarrior	0	-1	Cn1cccc1C(=O)O	Cn1cccc1C(=O)[O-]	mol13634	Cn1cccc1C(=O)O
9.3	Datawarrior	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
5.1	Datawarrior	1	0	[NH3+]c1c(O)cccc1O	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
11.6	Datawarrior	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
8.7	Datawarrior	0	-1	CC1(C)CCC(=O)N1O	CC1(C)CCC(=O)N1[O-]	mol9800	CC1(C)CCC(=O)N1O
13.1	Datawarrior	0	-1	OC(O)c1cccnc1	[O-]C(O)c1cccnc1,[O-]C([O-])c1ccc[nH+]c1	mol13635	OC(O)c1cccnc1
5.35	Datawarrior	0	-1	Cc1cc(C(=O)O)c[nH]1	Cc1cc(C(=O)O)c[n-]1,Cc1cc(C(=O)[O-])c[nH]1	mol9727	Cc1cc(C(=O)O)c[nH]1
5.8	Datawarrior	0	-1	Cc1[nH]ccc1C(=O)O	Cc1[n-]ccc1C(=O)O,Cc1[nH]ccc1C(=O)[O-]	mol9725	Cc1[nH]ccc1C(=O)O
6.2	Datawarrior	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
9.83	Datawarrior	0	-1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	[O-]Nc1ccc(O)cc1,[O-]c1ccc(NO)cc1	mol13636	ONc1ccc(O)cc1
7.18	Datawarrior	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
3.4	Datawarrior	1	0	O=Cc1[nH+]cccc1O	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	mol1271	O=Cc1ncccc1O
6.95	Datawarrior	0	-1	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	O=Cc1ncccc1[O-]	mol1271	O=Cc1ncccc1O
6.36	Datawarrior	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
1.71	Datawarrior	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.9	Datawarrior	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
-0.84	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.25	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.32	Datawarrior	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
2.5	Datawarrior	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
10.63	Datawarrior	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
10.06	Datawarrior	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
2.57	Datawarrior	1	0	CO[n+]1ccc(O)cc1	CO[n+]1ccc([O-])cc1	mol13638	CO[n+]1ccc(O)cc1
-1.3	Datawarrior	1	0	CO[n+]1ccccc1O	CO[n+]1ccccc1[O-]	mol13639	CO[n+]1ccccc1O
1.23	Datawarrior	1	0	COc1cccc[n+]1O	COc1cccc[n+]1[O-]	mol13640	COc1cccc[n+]1O
9.77	Datawarrior	0	-1	COc1cccc(=O)[nH]1	COc1cccc(=O)[n-]1	mol6452	COc1cccc(=O)[nH]1
2.05	Datawarrior	1	0	COc1cc[n+](O)cc1	COc1cc[n+]([O-])cc1	mol13641	COc1cc[n+](O)cc1
3.0	Datawarrior	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
3.3	Datawarrior	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
2.96	Datawarrior	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
3.28	Datawarrior	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
6.64	Datawarrior	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
3.54	Datawarrior	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.26	Datawarrior	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
3.92	Datawarrior	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
3.03	Datawarrior	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
6.6	Datawarrior	0	-1	C[NH+]1CSC[C@@H]1C(=O)[O-],CN1CSC[C@@H]1C(=O)O	CN1CSC[C@@H]1C(=O)[O-]	mol13650	CN1CSCC1C(=O)O
1.51	Datawarrior	1	0	C[NH+]1CSC[C@@H]1C(=O)O	C[NH+]1CSC[C@@H]1C(=O)[O-],CN1CSC[C@@H]1C(=O)O	mol13650	CN1CSCC1C(=O)O
3.9	Datawarrior	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
5.68	Datawarrior	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
1.74	Datawarrior	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
8.63	Datawarrior	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
9.14	Datawarrior	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
7.89	Datawarrior	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.89	Datawarrior	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
10.18	Datawarrior	1	0	[NH3+]C[C@H]1CCCC[C@@H]1O	NC[C@H]1CCCC[C@@H]1O	mol13652	NC[C@H]1CCCC[C@@H]1O
3.6	Datawarrior	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
5.35	Datawarrior	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
9.06	Datawarrior	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
5.37	Datawarrior	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
10.16	Datawarrior	1	0	C[NH2+][C@H]1CCCC[C@@H]1O	CN[C@H]1CCCC[C@@H]1O	mol13653	CN[C@H]1CCCC[C@@H]1O
9.35	Datawarrior	1	0	[NH3+][C@H]1CCCCC[C@@H]1O	N[C@H]1CCCCC[C@@H]1O	mol13654	N[C@H]1CCCCC[C@@H]1O
9.5	Datawarrior	1	0	C[C@H]1CC[C@H](O)[C@@H]([NH3+])C1	C[C@H]1CC[C@H](O)[C@@H](N)C1	mol13655	CC1CC[C@H](O)[C@@H](N)C1
-0.46	Datawarrior	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
8.55	Datawarrior	1	0	CC[NH+](CC)C[C@@H]1CO1	CCN(CC)C[C@@H]1CO1	mol13656	CCN(CC)CC1CO1
5.38	Datawarrior	1	0	OCCc1ccc[nH+]c1	OCCc1cccnc1	mol13657	OCCc1cccnc1
3.32	Datawarrior	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
11.33	Datawarrior	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.75	Datawarrior	0	-1	O/N=C/c1ccccc1	[O-]/N=C/c1ccccc1	mol13659	O/N=C/c1ccccc1
5.9	Datawarrior	1	0	C[C@H]1CC[NH+](O)C1(C)C	C[C@H]1CCN(O)C1(C)C	mol10266	CC1CCN(O)C1(C)C
4.34	Datawarrior	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
7.05	Datawarrior	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
5.54	Datawarrior	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
4.51	Datawarrior	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
9.49	Datawarrior	1	0	C[C@]1(O)CCCC[C@@H]1[NH3+]	C[C@]1(O)CCCC[C@@H]1N	mol13662	C[C@]1(O)CCCC[C@@H]1N
4.55	Datawarrior	1	0	Cc1cccc(C=O)[nH+]1	Cc1cccc(C=O)n1	mol13663	Cc1cccc(C=O)n1
5.2	Datawarrior	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
6.0	Datawarrior	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
7.32	Datawarrior	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
4.23	Datawarrior	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
5.38	Datawarrior	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
6.27	Datawarrior	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
2.58	Datawarrior	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
7.6	Datawarrior	0	-1	O=C1CCCC(=O)N1O	O=C1CCCC(=O)N1[O-]	mol9397	O=C1CCCC(=O)N1O
3.25	Datawarrior	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
3.4	Datawarrior	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
6.15	Datawarrior	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
1.92	Datawarrior	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
9.64	Datawarrior	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
1.91	Datawarrior	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
1.8	Datawarrior	1	0	CCCn1nnnc1[NH3+],CCCn1[nH+]nnc1N,CCCn1nn[nH+]c1N,CCCn1n[nH+]nc1N	CCCn1nnnc1N	mol4306	CCCn1nnnc1N
4.59	Datawarrior	1	0	Cc1nc(N)[nH+]c(N)n1,Cc1nc(N)nc([NH3+])n1,Cc1nc(N)nc(N)[nH+]1	Cc1nc(N)nc(N)n1	mol4273	Cc1nc(N)nc(N)n1
1.47	Datawarrior	0	-1	N#Cc1nn[nH]c1C#N	N#Cc1nn[n-]c1C#N	mol13670	N#Cc1nn[nH]c1C#N
5.78	Datawarrior	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
1.47	Datawarrior	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
7.8	Datawarrior	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
10.2	Datawarrior	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
3.95	Datawarrior	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
10.8	Datawarrior	-1	-2	O=[N+]([O-])[N-]c1nc[nH]n1,O=[N+]([O-])Nc1nc[n-]n1	O=[N+]([O-])[N-]c1nc[n-]n1	mol13673	O=[N+]([O-])[N-]c1nc[nH]n1
4.53	Datawarrior	0	-1	CC(=O)Nc1nnn[nH]1	CC(=O)Nc1nnn[n-]1	mol13674	CC(=O)Nc1nnn[nH]1
5.48	Datawarrior	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
4.45	Datawarrior	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
9.4	Datawarrior	0	-1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
4.5	Datawarrior	1	0	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
6.1	Datawarrior	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
3.69	Datawarrior	2	1	Nc1ccc([NH3+])c([NH3+])c1,Nc1cc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])cc1[NH3+]	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	mol3334	Nc1ccc(N)c(N)c1
10.22	Datawarrior	0	-1	CCc1n[nH]c(CC)n1	CCc1n[n-]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
2.85	Datawarrior	1	0	Cc1nc(C)c(C)n[nH+]1,Cc1n[nH+]c(C)c(C)n1,Cc1nnc(C)c(C)[nH+]1	Cc1nnc(C)c(C)n1	mol4257	Cc1nnc(C)c(C)n1
9.14	Datawarrior	1	0	CNc1cnccc1[NH3+],CNc1c[nH+]ccc1N,C[NH2+]c1cnccc1N	CNc1cnccc1N	mol6378	CNc1cnccc1N
10.64	Datawarrior	1	0	C1CNCC[NH2+]CCN1	C1CNCCNCCN1	mol13677	C1CNCCNCCN1
6.97	Datawarrior	2	1	C1C[NH2+]CC[NH2+]CCN1	C1CNCC[NH2+]CCN1	mol13677	C1CNCCNCCN1
3.96	Datawarrior	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
4.93	Datawarrior	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
6.35	Datawarrior	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
6.85	Datawarrior	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
8.85	Datawarrior	1	0	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	CN1CCC(NN)CC1	mol5811	CN1CCC(NN)CC1
5.7	Datawarrior	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
11.1	Datawarrior	0	-1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	CNc1ccnc([S-])n1	mol4206	CNc1ccnc(S)n1
3.09	Datawarrior	1	0	CNc1ccnc(S)[nH+]1,C[NH2+]c1ccnc(S)n1,CNc1cc[nH+]c(S)n1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	mol4206	CNc1ccnc(S)n1
9.75	Datawarrior	0	-1	Cc1nc([N+](=O)[O-])c[nH]1	Cc1nc([N+](=O)[O-])c[n-]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
-1.3	Datawarrior	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
5.9	Datawarrior	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
0.61	Datawarrior	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
4.52	Datawarrior	1	0	Cn1ccc([NH3+])nc1=O,Cn1ccc(N)[nH+]c1=O	Cn1ccc(N)nc1=O	mol4077	Cn1ccc(N)nc1=O
4.69	Datawarrior	1	0	Cc1cnc(O)[nH+]c1N,Cc1c[nH+]c(O)nc1N,Cc1cnc(O)nc1[NH3+]	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	mol4089	Cc1cnc(O)nc1N
12.4	Datawarrior	0	-1	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	Cc1cnc([O-])nc1N	mol4089	Cc1cnc(O)nc1N
4.55	Datawarrior	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
1.7	Datawarrior	1	0	Cc1nc(N)cc(O)[nH+]1,Cc1nc([O-])cc([NH3+])[nH+]1,Cc1nc([NH3+])cc(O)n1,Cc1nc(O)cc(N)[nH+]1	Cc1nc([O-])cc(N)[nH+]1,Cc1nc(N)cc(O)n1,Cc1nc([NH3+])cc([O-])n1	mol13680	Cc1nc(N)cc(O)n1
8.4	Datawarrior	0	-1	Cc1nnc(/C=N/O)s1,Cc1n[nH+]c(/C=N/[O-])s1,Cc1[nH+]nc(/C=N/[O-])s1	Cc1nnc(/C=N/[O-])s1	mol13681	Cc1nnc(/C=N/O)s1
4.6	Datawarrior	0	-1	O=C(O)CCCOC(=O)CCCBr	O=C([O-])CCCOC(=O)CCCBr	mol13682	O=C(O)CCCOC(=O)CCCBr
11.77	Datawarrior	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
4.98	Datawarrior	0	-1	C[Si](C)(CCCCl)CCCC(=O)O	C[Si](C)(CCCCl)CCCC(=O)[O-]	mol13684	C[Si](C)(CCCCl)CCCC(=O)O
5.05	Datawarrior	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
3.23	Datawarrior	0	-1	CCCCCP(=O)(O)CCCCC	CCCCCP(=O)([O-])CCCCC	mol13686	CCCCCP(=O)(O)CCCCC
3.26	Datawarrior	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
6.52	Datawarrior	0	-1	CC(C)CC(=O)CC(=O)C(F)(F)F	CC(C)[CH-]C(=O)CC(=O)C(F)(F)F,CC(C)CC(=O)[CH-]C(=O)C(F)(F)F	mol10683	CC(C)CC(=O)CC(=O)C(F)(F)F
7.27	Datawarrior	2	1	NC(=O)C[NH2+]CCC[NH2+]CC(N)=O	NC(=O)CNCCC[NH2+]CC(N)=O	mol13689	NC(=O)CNCCCNCC(N)=O
10.18	Datawarrior	1	0	CCN(CC)CCC[NH+](CC)CC	CCN(CC)CCCN(CC)CC	mol884	CCN(CC)CCCN(CC)CC
8.2	Datawarrior	2	1	CC[NH+](CC)CCC[NH+](CC)CC	CCN(CC)CCC[NH+](CC)CC	mol884	CCN(CC)CCCN(CC)CC
5.5	Datawarrior	0	-1	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10265	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]
9.37	Datawarrior	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
9.39	Datawarrior	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
10.2	Datawarrior	1	0	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	CCN(CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
8.4	Datawarrior	2	1	CC[NH+](CC)CCOCC[NH+](C)C	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
10.74	Datawarrior	1	0	C[Si](C)(CCN)O[Si](C)(C)CC[NH3+]	C[Si](C)(CCN)O[Si](C)(C)CCN	mol13693	C[Si](C)(CCN)O[Si](C)(C)CCN
2.29	Datawarrior	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
10.63	Datawarrior	1	0	CCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCN	mol951	CCCCCCCCCCCCN
11.01	Datawarrior	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
10.8	Datawarrior	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
8.2	Datawarrior	1	0	C#CC(CC)(CC)[NH+](CC)C(C)C	C#CC(CC)(CC)N(CC)C(C)C	mol13694	C#CC(CC)(CC)N(CC)C(C)C
9.12	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]CCCC	C=C(C)C(=O)OCCNCCCC	mol13695	C=C(C)C(=O)OCCNCCCC
8.91	Datawarrior	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
8.66	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](CC)CC	C=C(C)C(=O)OCCN(CC)CC	mol13697	C=C(C)C(=O)OCCN(CC)CC
7.39	Datawarrior	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
9.4	Datawarrior	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
9.0	Datawarrior	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
9.2	Datawarrior	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
8.9	Datawarrior	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
8.8	Datawarrior	1	0	CC(C)C[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)CN(C[C@H](C)O)C[C@H](C)O	mol3169	CC(C)CN(CC(C)O)CC(C)O
9.3	Datawarrior	1	0	CCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3213	CCCCN(CC(C)O)CC(C)O
9.36	Datawarrior	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	C[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol3170	CC(O)CN(CC(C)O)C(C)(C)C
4.57	Datawarrior	1	0	[NH3+]CCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCC(=O)[O-],NCCCCCCCCCC(=O)O	mol13699	NCCCCCCCCCC(=O)O
11.01	Datawarrior	0	-1	[NH3+]CCCCCCCCCC(=O)[O-],NCCCCCCCCCC(=O)O	NCCCCCCCCCC(=O)[O-]	mol13699	NCCCCCCCCCC(=O)O
4.12	Datawarrior	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
9.94	Datawarrior	0	-1	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	NCCCC#CC#CCCC(=O)[O-]	mol13700	NCCCC#CC#CCCC(=O)O
14.65	Datawarrior	-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
8.98	Datawarrior	-2	-3	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	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
5.75	Datawarrior	-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
5.48	Datawarrior	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
2.93	Datawarrior	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
8.31	Datawarrior	0	-1	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-]	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
7.21	Datawarrior	0	-1	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	NC(=O)C[C@H](N)C(=O)NCC(=O)[O-]	mol13706	NC(=O)CC(N)C(=O)NCC(=O)O
2.9	Datawarrior	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-]	mol13706	NC(=O)CC(N)C(=O)NCC(=O)O
6.95	Datawarrior	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
2.13	Datawarrior	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
5.15	Datawarrior	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
10.7	Datawarrior	-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
11.9	Datawarrior	-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
8.5	Datawarrior	0	-1	CCN(CC)CC(=[NH+]O)C(C)=N[O-],CCN(CC)CC(=NO)C(C)=NO,CC[NH+](CC)CC(=NO)C(C)=N[O-],CCN(CC)CC(=N[O-])C(C)=[NH+]O,CC[NH+](CC)CC(=N[O-])C(C)=NO	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-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
9.83	Datawarrior	0	-1	CN(CCC[NH+](C)C)C(=O)/C=N/[O-],CN(C)CCCN(C)C(=O)/C=N/O	CN(C)CCCN(C)C(=O)/C=N/[O-]	mol13710	CN(C)CCCN(C)C(=O)/C=N/O
8.68	Datawarrior	1	0	CN(CCC[NH+](C)C)C(=O)/C=N/O,CN(C)CCCN(C)C(=O)/C=[NH+]/O	CN(CCC[NH+](C)C)C(=O)/C=N/[O-],CN(C)CCCN(C)C(=O)/C=N/O	mol13710	CN(C)CCCN(C)C(=O)/C=N/O
8.81	Datawarrior	1	0	C[NH+](C)CCCCNC(=O)/C=N/O,CN(C)CCCCNC(=O)/C=[NH+]/O	C[NH+](C)CCCCNC(=O)/C=N/[O-],CN(C)CCCCNC(=O)/C=N/O	mol13711	CN(C)CCCCNC(=O)/C=N/O
10.13	Datawarrior	0	-1	C[NH+](C)CCCCNC(=O)/C=N/[O-],CN(C)CCCCNC(=O)/C=N/O	CN(C)CCCCNC(=O)/C=N/[O-]	mol13711	CN(C)CCCCNC(=O)/C=N/O
8.72	Datawarrior	1	0	CCN(C)CCCNC(=O)/C=[NH+]/O,CC[NH+](C)CCCNC(=O)/C=N/O	CC[NH+](C)CCCNC(=O)/C=N/[O-],CCN(C)CCCNC(=O)/C=N/O	mol13712	CCN(C)CCCNC(=O)/C=N/O
9.97	Datawarrior	0	-1	CC[NH+](C)CCCNC(=O)/C=N/[O-],CCN(C)CCCNC(=O)/C=N/O	CCN(C)CCCNC(=O)/C=N/[O-]	mol13712	CCN(C)CCCNC(=O)/C=N/O
6.46	Datawarrior	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
4.6	Datawarrior	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
7.14	Datawarrior	-1	-2	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
6.9	Datawarrior	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
7.63	Datawarrior	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
10.0	Datawarrior	0	-1	O=c1ccc2ccccc2cc1O	O=c1ccc2ccccc2cc1[O-]	mol13717	O=c1ccc2ccccc2cc1O
9.64	Datawarrior	0	-1	COc1ccc2cc(O)ccc2c1	COc1ccc2cc([O-])ccc2c1	mol13718	COc1ccc2cc(O)ccc2c1
4.2	Datawarrior	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.6	Datawarrior	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
3.7	Datawarrior	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
6.5	Datawarrior	0	-1	CCC1C(=O)c2ccccc2C1=O	CC[C-]1C(=O)c2ccccc2C1=O	mol13720	CCC1C(=O)c2ccccc2C1=O
5.2	Datawarrior	0	-1	O=C1CC(=O)CC2(CCCCC2)C1	O=C1[CH-]C2(CCCCC2)CC(=O)C1,O=C1[CH-]C(=O)CC2(CCCCC2)C1	mol13721	O=C1CC(=O)CC2(CCCCC2)C1
8.27	Datawarrior	0	-1	O=c1cc(-c2ccc(O)cc2)ss1	O=c1cc(-c2ccc([O-])cc2)ss1	mol13723	O=c1cc(-c2ccc(O)cc2)ss1
4.67	Datawarrior	0	-1	O=[Se@@](O)c1ccc2ccccc2c1	O=[Se@@]([O-])c1ccc2ccccc2c1	mol13724	O=[Se](O)c1ccc2ccccc2c1
4.53	Datawarrior	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
4.51	Datawarrior	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
9.54	Datawarrior	0	-1	CCc1cccc2ccc(O)cc12	CCc1cccc2ccc([O-])cc12	mol13727	CCc1cccc2ccc(O)cc12
9.59	Datawarrior	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.47	Datawarrior	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.99	Datawarrior	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
7.86	Datawarrior	0	-1	Oc1ccc(-c2cc(=S)ss2)cc1	[O-]c1ccc(-c2cc(=S)ss2)cc1	mol13728	Oc1ccc(-c2cc(=S)ss2)cc1
2.33	Datawarrior	0	-1	COc1ccc(-c2c(O)c2=O)cc1	COc1ccc(-c2c([O-])c2=O)cc1	mol13730	COc1ccc(-c2c(O)c2=O)cc1
3.19	Datawarrior	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
4.2	Datawarrior	0	-1	Cc1cccc2oc(=O)cc(O)c12	Cc1cccc2oc(=O)cc([O-])c12	mol13731	Cc1cccc2oc(=O)cc(O)c12
3.38	Datawarrior	0	-1	O=C(O)[C@H]1CCc2ccccc2O1	O=C([O-])[C@H]1CCc2ccccc2O1	mol13732	O=C(O)C1CCc2ccccc2O1
7.8	Datawarrior	0	-1	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc([O-])ccc12	mol11184	Cc1cc(=O)oc2cc(O)ccc12
9.14	Datawarrior	0	-1	Cc1cc(=O)oc2ccc(O)cc12	Cc1cc(=O)oc2ccc([O-])cc12	mol11183	Cc1cc(=O)oc2ccc(O)cc12
8.26	Datawarrior	0	-1	Cc1cc(=O)oc2cccc(O)c12	Cc1cc(=O)oc2cccc([O-])c12	mol11182	Cc1cc(=O)oc2cccc(O)c12
4.59	Datawarrior	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
4.45	Datawarrior	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
5.05	Datawarrior	0	-1	""	""	mol13735	CC1(C)[C@@H]2CC[C@](C(=O)O)(C2)[C@H]1O
4.83	Datawarrior	0	-1	""	""	mol13736	CC1(C)[C@@H]2CC[C@](C(=O)O)(C2)[C@@H]1O
8.7	Datawarrior	0	-1	O=C1C=CC(=O)c2c(O)cccc21	O=C1C=CC(=O)c2c([O-])cccc21	mol13737	O=C1C=CC(=O)c2c(O)cccc21
1.73	Datawarrior	1	0	Cn1[nH+]ncc1Nc1ccccc1,Cn1nncc1[NH2+]c1ccccc1,Cn1n[nH+]cc1Nc1ccccc1	Cn1nncc1Nc1ccccc1	mol13738	Cn1nncc1Nc1ccccc1
2.23	Datawarrior	1	0	Cc1cc(C)n(-c2cc(C)[nH+][nH]2)n1,Cc1cc(-n2[nH+]c(C)cc2C)[nH]n1	Cc1cc(-n2nc(C)cc2C)[nH]n1	mol13739	Cc1cc(-n2nc(C)cc2C)[nH]n1
-2.4	Datawarrior	2	1	Cc1cc(-n2[nH+]c(C)cc2C)[nH][nH+]1	Cc1cc(C)n(-c2cc(C)[nH+][nH]2)n1,Cc1cc(-n2[nH+]c(C)cc2C)[nH]n1	mol13739	Cc1cc(-n2nc(C)cc2C)[nH]n1
3.76	Datawarrior	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
7.35	Datawarrior	0	-1	FC(F)(F)c1ncnc2nc[nH]c12	FC(F)(F)c1ncnc2nc[n-]c12	mol4911	FC(F)(F)c1ncnc2nc[nH]c12
1.0	Datawarrior	1	0	FC(F)(F)c1[nH]c2cncnc2[nH+]1,FC(F)(F)c1nc2[nH+]cncc2[nH]1,FC(F)(F)c1nc2nc[nH+]cc2[nH]1	FC(F)(F)c1nc2ncncc2[nH]1	mol4912	FC(F)(F)c1nc2ncncc2[nH]1
5.12	Datawarrior	0	-1	FC(F)(F)c1nc2ncncc2[nH]1	FC(F)(F)c1nc2ncncc2[n-]1	mol4912	FC(F)(F)c1nc2ncncc2[nH]1
6.2	Datawarrior	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C	Cc1nc2c(=O)[nH]c(=O)[n-]c2n1C,Cc1nc2c(=O)[n-]c(=O)[nH]c2n1C	mol10183	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C
9.26	Datawarrior	0	-1	Cn1c(=O)c2cn[nH]c2n(C)c1=O	Cn1c(=O)c2cn[n-]c2n(C)c1=O	mol10185	Cn1c(=O)c2cn[nH]c2n(C)c1=O
8.64	Datawarrior	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
0.7	Datawarrior	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.65	Datawarrior	0	-1	Cn1c(=O)[nH]c2ncn(C)c2c1=O	Cn1c(=O)[n-]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
0.5	Datawarrior	1	0	Cn1c(=O)[nH]c2[nH+]cn(C)c2c1=O	Cn1c(=O)[nH]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
6.3	Datawarrior	0	-1	Cn1c(=O)[nH]c2c(ncn2C)c1=O	Cn1c(=O)[n-]c2c(ncn2C)c1=O	mol10181	Cn1c(=O)[nH]c2c(ncn2C)c1=O
9.92	Datawarrior	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.3	Datawarrior	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.0	Datawarrior	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
3.4	Datawarrior	0	-1	O=C([O-])[C@@H]1CCCCn2n[nH+]nc21,O=C(O)[C@@H]1CCCCn2nnnc21,O=C([O-])[C@@H]1CCCCn2nn[nH+]c21,O=C([O-])[C@@H]1CCCCn2[nH+]nnc21	O=C([O-])[C@@H]1CCCCn2nnnc21	mol13740	O=C(O)C1CCCCn2nnnc21
6.19	Datawarrior	0	-1	Cn1cnc2[nH]c(=O)cnc2c1=O	Cn1cnc2[n-]c(=O)cnc2c1=O	mol10110	Cn1cnc2[nH]c(=O)cnc2c1=O
4.8	Datawarrior	0	-1	COc1ccccc1-c1nnn[nH]1	COc1ccccc1-c1nnn[n-]1	mol13741	COc1ccccc1-c1nnn[nH]1
3.91	Datawarrior	0	-1	COc1cccc(-c2nnn[nH]2)c1	COc1cccc(-c2nnn[n-]2)c1	mol13742	COc1cccc(-c2nnn[nH]2)c1
4.23	Datawarrior	0	-1	COc1ccc(-c2nnn[nH]2)cc1	COc1ccc(-c2nnn[n-]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
3.85	Datawarrior	1	0	CC1=Nc2ccccc2[NH+]=C(C)C1	CC1=Nc2ccccc2N=C(C)C1	mol13744	CC1=Nc2ccccc2N=C(C)C1
10.04	Datawarrior	1	0	C1CCN(CCC[NH+]2CCCC2)C1	C1CCN(CCCN2CCCC2)C1	mol13745	C1CCN(CCCN2CCCC2)C1
8.03	Datawarrior	2	1	C1CC[NH+](CCC[NH+]2CCCC2)C1	C1CCN(CCC[NH+]2CCCC2)C1	mol13745	C1CCN(CCCN2CCCC2)C1
9.25	Datawarrior	1	0	CN1C(=[NH2+])C(C)(C)c2ccccc21	CN1C(=N)C(C)(C)c2ccccc21	mol4314	CN1C(=N)C(C)(C)c2ccccc21
5.31	Datawarrior	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
7.0	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2)[nH]c1C	mol13746	Cc1nc(-c2ccccc2)[nH]c1C
1.2	Datawarrior	1	0	N#Cc1ccc([NH3+])c2ccccc12	N#Cc1ccc(N)c2ccccc12	mol13747	N#Cc1ccc(N)c2ccccc12
5.42	Datawarrior	2	1	C[NH+]1CCCC[C@H]1c1ccc[nH+]c1	CN1CCCC[C@H]1c1ccc[nH+]c1,C[NH+]1CCCC[C@H]1c1cccnc1	mol13748	CN1CCCCC1c1cccnc1
3.78	Datawarrior	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
4.1	Datawarrior	2	1	Cc1ccc2c(c1)[C@@H](CC[NH3+])C[NH2+]2	Cc1ccc2c(c1)[C@@H](CC[NH3+])CN2,Cc1ccc2c(c1)[C@@H](CCN)C[NH2+]2	mol13750	Cc1ccc2c(c1)C(CCN)CN2
-0.56	Datawarrior	2	1	CC1CC[NH+](c2cc[nH+]cc2)CC1	CC1CCN(c2cc[nH+]cc2)CC1,CC1CC[NH+](c2ccncc2)CC1	mol13751	CC1CCN(c2ccncc2)CC1
6.85	Datawarrior	2	1	[NH3+]CC[n+]1ccc2ccccc2c1	NCC[n+]1ccc2ccccc2c1	mol13752	NCC[n+]1ccc2ccccc2c1
0.31	Datawarrior	2	1	C[n+]1ccccc1-c1cccc[nH+]1	C[n+]1ccccc1-c1ccccn1	mol13753	C[n+]1ccccc1-c1ccccn1
-3.16	Datawarrior	1	0	S=C1NC(=[SH+])[C@H](c2ccccc2)N1,S=C1NC(=[SH+])N[C@H]1c1ccccc1	S=C1NC(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
8.15	Datawarrior	0	-1	S=C1NC(=S)[C@H](c2ccccc2)N1	S=C1[N-][C@@H](c2ccccc2)C(=S)N1,S=C1[N-]C(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
4.16	Datawarrior	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
3.7	Datawarrior	1	0	Clc1cccc(-c2cccc[nH+]2)n1,Clc1cccc(-c2ccccn2)[nH+]1	Clc1cccc(-c2ccccn2)n1	mol13756	Clc1cccc(-c2ccccn2)n1
3.8	Datawarrior	1	0	Clc1cc[nH+]c(-c2ccccn2)c1,Clc1ccnc(-c2cccc[nH+]2)c1	Clc1ccnc(-c2ccccn2)c1	mol13757	Clc1ccnc(-c2ccccn2)c1
5.15	Datawarrior	1	0	c1ccc(CNc2[nH+]ccs2)cc1,c1ccc(C[NH2+]c2nccs2)cc1	c1ccc(CNc2nccs2)cc1	mol13758	c1ccc(CNc2nccs2)cc1
-1.3	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc(Cl)[nH+]c1	CN1CCC[C@@H]1c1ccc(Cl)[nH+]c1,C[NH+]1CCC[C@@H]1c1ccc(Cl)nc1	mol13759	CN1CCCC1c1ccc(Cl)nc1
9.75	Datawarrior	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
6.47	Datawarrior	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
9.52	Datawarrior	0	-1	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	[O-]Nc1cc[n+]([O-])c2ccccc12	mol13761	[O-][n+]1ccc(NO)c2ccccc21
3.46	Datawarrior	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
6.0	Datawarrior	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
3.89	Datawarrior	1	0	ONc1cc[n+](O)c2ccccc12,[O-][n+]1ccc([NH2+]O)c2ccccc21	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	mol13763	ONc1cc[n+](O)c2ccccc12
2.9	Datawarrior	1	0	O=C(O)C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1[NH2+][NH2+]c2ccccc21,O=C(O)C[C@H]1N[NH2+]c2ccccc21	O=C([O-])C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1N[NH2+]c2ccccc21,O=C(O)C[C@H]1NNc2ccccc21	mol13765	O=C(O)CC1NNc2ccccc21
9.74	Datawarrior	0	-1	Cn1c(=O)c(O)nc2ccccc21	Cn1c(=O)c([O-])nc2ccccc21	mol13766	Cn1c(=O)c(O)nc2ccccc21
7.8	Datawarrior	0	-1	NS(=O)(=O)c1nc2ccccc2s1	[NH-]S(=O)(=O)c1nc2ccccc2s1	mol13767	NS(=O)(=O)c1nc2ccccc2s1
4.3	Datawarrior	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
6.22	Datawarrior	1	0	CCOc1ccc2[nH]c(C)[nH+]c2c1	CCOc1ccc2[nH]c(C)nc2c1	mol13769	CCOc1ccc2[nH]c(C)nc2c1
8.87	Datawarrior	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
3.8	Datawarrior	1	0	NC(=O)c1c[nH+]cc2ccccc12	NC(=O)c1cncc2ccccc12	mol13771	NC(=O)c1cncc2ccccc12
12.14	Datawarrior	0	-1	Cc1cc(=O)[nH]n1-c1ccccc1	Cc1cc(=O)[n-]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
11.4	Datawarrior	0	-1	Cc1[nH+][nH]c([O-])c1-c1ccccc1,Cc1n[nH]c(O)c1-c1ccccc1	Cc1n[n-]c(O)c1-c1ccccc1,Cc1n[nH]c([O-])c1-c1ccccc1	mol13772	Cc1n[nH]c(O)c1-c1ccccc1
7.6	Datawarrior	0	-1	Cc1c(O)n[nH]c1-c1ccccc1	Cc1c([O-])n[nH]c1-c1ccccc1,Cc1c(O)n[n-]c1-c1ccccc1	mol13773	Cc1c(O)n[nH]c1-c1ccccc1
10.9	Datawarrior	0	-1	Cn1[nH+]c(-c2ccccc2)cc1[O-],Cn1nc(-c2ccccc2)cc1O	Cn1nc(-c2ccccc2)cc1[O-]	mol13775	Cn1nc(-c2ccccc2)cc1O
0.51	Datawarrior	1	0	Cc1[nH+]c2ccccc2n(C)c1=O	Cc1nc2ccccc2n(C)c1=O	mol4669	Cc1nc2ccccc2n(C)c1=O
11.97	Datawarrior	0	-1	O=C(c1ccccc1)c1cc[nH]n1	O=C(c1ccccc1)c1cc[n-]n1	mol13777	O=C(c1ccccc1)c1cc[nH]n1
10.42	Datawarrior	0	-1	O/N=C/c1ccnc2ccccc12,[O-]/N=C/c1cc[nH+]c2ccccc12	[O-]/N=C/c1ccnc2ccccc12	mol13778	O/N=C/c1ccnc2ccccc12
4.55	Datawarrior	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
8.94	Datawarrior	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.51	Datawarrior	1	0	CN(C1=[NH+]CCO1)c1ccccc1	CN(C1=NCCO1)c1ccccc1	mol13779	CN(C1=NCCO1)c1ccccc1
9.33	Datawarrior	1	0	c1ccc(NC2=[NH+]CCCO2)cc1	c1ccc(NC2=NCCCO2)cc1	mol6741	c1ccc(NC2=NCCCO2)cc1
1.38	Datawarrior	1	0	COc1nc2ccccc2[nH+]c1C,COc1[nH+]c2ccccc2nc1C	COc1nc2ccccc2nc1C	mol4676	COc1nc2ccccc2nc1C
-2.08	Datawarrior	1	0	N#Cc1c[nH+]c2ccccc2c1O	N#Cc1cnc2ccccc2c1O,N#Cc1c[nH+]c2ccccc2c1[O-]	mol13780	N#Cc1cnc2ccccc2c1O
9.25	Datawarrior	0	-1	CN1C(=S)NC(=O)C12CCCCC2	CN1C(=S)[N-]C(=O)C12CCCCC2	mol11151	CN1C(=S)NC(=O)C12CCCCC2
11.23	Datawarrior	0	-1	CN1C(=O)C2(CCCCC2)NC1=S	CN1C(=O)C2(CCCCC2)[N-]C1=S	mol11152	CN1C(=O)C2(CCCCC2)NC1=S
9.23	Datawarrior	0	-1	Cn1c(=S)nc(O)c2ccccc21	Cn1c(=S)nc([O-])c2ccccc21	mol13781	Cn1c(=S)nc(O)c2ccccc21
3.2	Datawarrior	0	-1	Cc1cc(-c2c(C)[nH+]oc2[O-])on1,Cc1cc(-c2c(C)noc2O)on1,Cc1cc(-c2c(C)noc2[O-])o[nH+]1	Cc1cc(-c2c(C)noc2[O-])on1	mol13782	Cc1cc(-c2c(C)noc2O)on1
6.08	Datawarrior	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
9.95	Datawarrior	0	-1	NC(=O)Nc1ncnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[n-]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
2.35	Datawarrior	1	0	NC(=O)Nc1nc[nH+]c2nc[nH]c12,NC(=O)Nc1ncnc2[nH+]c[nH]c12,NC(=O)Nc1[nH+]cnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[nH]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
9.4	Datawarrior	0	-1	N=C(N[O-])c1[nH+]cnc2nc[nH]c12,[NH2+]=C(N[O-])c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[nH]c12,N=C(N[O-])c1nc[nH+]c2nc[nH]c12,N=C(N[O-])c1ncnc2[nH+]c[nH]c12	N=C(N[O-])c1ncnc2nc[nH]c12,[N-]=C(NO)c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[n-]c12	mol4884	N=C(NO)c1ncnc2nc[nH]c12
4.28	Datawarrior	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.38	Datawarrior	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
3.81	Datawarrior	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
0.76	Datawarrior	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
5.6	Datawarrior	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
5.07	Datawarrior	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
6.71	Datawarrior	1	0	C[NH+](c1ccccc1)C1CCCC1	CN(c1ccccc1)C1CCCC1	mol1011	CN(c1ccccc1)C1CCCC1
4.19	Datawarrior	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.48	Datawarrior	1	0	Cc1cc(C)c2cccc(C)c2[nH+]1	Cc1cc(C)c2cccc(C)c2n1	mol4471	Cc1cc(C)c2cccc(C)c2n1
4.41	Datawarrior	1	0	Cc1cc2cccc(C)c2[nH+]c1C	Cc1cc2cccc(C)c2nc1C	mol4470	Cc1cc2cccc(C)c2nc1C
4.57	Datawarrior	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.83	Datawarrior	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
3.98	Datawarrior	0	-1	O=C1Cc2c1ccc(O)c2[N+](=O)[O-]	O=C1Cc2c1ccc([O-])c2[N+](=O)[O-]	mol13783	O=C1Cc2c1ccc(O)c2[N+](=O)[O-]
5.89	Datawarrior	0	-1	Cc1[nH]c2ccccc2c1C(=O)O	Cc1[nH]c2ccccc2c1C(=O)[O-],Cc1[n-]c2ccccc2c1C(=O)O	mol13784	Cc1[nH]c2ccccc2c1C(=O)O
7.52	Datawarrior	0	-1	O=C1/C(=N/O)C=Cc2ccccc21	O=C1/C(=N/[O-])C=Cc2ccccc21	mol13785	O=C1/C(=N/O)C=Cc2ccccc21
3.4	Datawarrior	0	-1	O=C(O)Cn1ccc2ccccc21	O=C([O-])Cn1ccc2ccccc21	mol13786	O=C(O)Cn1ccc2ccccc21
4.33	Datawarrior	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
6.91	Datawarrior	1	0	CCCC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	CCCCN(C[C@@H]1CO1)C[C@@H]1CO1	mol13788	CCCCN(CC1CO1)CC1CO1
7.77	Datawarrior	0	-1	O=C1C=Cc2ccccc2/C1=N\O	O=C1C=Cc2ccccc2/C1=N\[O-]	mol13789	O=C1C=Cc2ccccc2/C1=N\O
9.64	Datawarrior	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
10.29	Datawarrior	1	0	CC(=O)OC[C@H]1C[NH+]2CCC1CC2	CC(=O)OC[C@H]1CN2CCC1CC2	mol13791	CC(=O)OCC1CN2CCC1CC2
7.3	Datawarrior	1	0	COc1cc2c(cc1OC)[NH2+]CC2	COc1cc2c(cc1OC)NCC2	mol13792	COc1cc2c(cc1OC)NCC2
9.88	Datawarrior	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
4.39	Datawarrior	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
8.8	Datawarrior	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.1	Datawarrior	1	0	C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1	C1CC[C@H](N[C@H]2CCCCO2)OC1	mol13795	C1CCC(NC2CCCCO2)OC1
8.94	Datawarrior	0	-1	Cc1[nH+]c(-c2ccccc2)oc1[O-],Cc1nc(-c2ccccc2)oc1O	Cc1nc(-c2ccccc2)oc1[O-]	mol13796	Cc1nc(-c2ccccc2)oc1O
9.67	Datawarrior	1	0	C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	C[C@@H](N)Cc1ccc2c(c1)OCO2	mol3434	CC(N)Cc1ccc2c(c1)OCO2
1.79	Datawarrior	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.97	Datawarrior	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.97	Datawarrior	0	-1	O=C(O)c1nccc2ccccc12,O=C([O-])c1[nH+]ccc2ccccc12	O=C([O-])c1nccc2ccccc12	mol11282	O=C(O)c1nccc2ccccc12
10.6	Datawarrior	0	-1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2C(=O)[O-],C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)O	C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)[O-]	mol13797	C=C[C@H]1CN2CC[C@@H]1CC2C(=O)O
4.82	Datawarrior	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
4.68	Datawarrior	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
6.99	Datawarrior	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.9	Datawarrior	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
4.76	Datawarrior	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
2.3	Datawarrior	0	-1	[O-]c1o[nH+]c(-c2ccccc2)c1Br,Oc1onc(-c2ccccc2)c1Br	[O-]c1onc(-c2ccccc2)c1Br	mol13800	Oc1onc(-c2ccccc2)c1Br
10.83	Datawarrior	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
8.81	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCCC1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
10.05	Datawarrior	0	-1	Cc1cnc2c(O)cccc2c1C,Cc1c[nH+]c2c([O-])cccc2c1C	Cc1cnc2c([O-])cccc2c1C	mol2566	Cc1cnc2c(O)cccc2c1C
5.8	Datawarrior	1	0	Cc1c[nH+]c2c(O)cccc2c1C	Cc1cnc2c(O)cccc2c1C,Cc1c[nH+]c2c([O-])cccc2c1C	mol2566	Cc1cnc2c(O)cccc2c1C
10.6	Datawarrior	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
6.2	Datawarrior	1	0	Cc1cc(C)c2cccc(O)c2[nH+]1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
10.2	Datawarrior	0	-1	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	Cc1cc2cccc([O-])c2nc1C	mol1395	Cc1cc2cccc(O)c2nc1C
5.86	Datawarrior	1	0	Cc1cc2cccc(O)c2[nH+]c1C	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	mol1395	Cc1cc2cccc(O)c2nc1C
9.54	Datawarrior	1	0	C[NH+](C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2	CN(C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2	mol13802	CN(C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2
5.69	Datawarrior	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
2.35	Datawarrior	1	0	c1ccc(Oc2cccc[nH+]2)cc1	c1ccc(Oc2ccccn2)cc1	mol13804	c1ccc(Oc2ccccn2)cc1
6.16	Datawarrior	1	0	c1ccc(Oc2cc[nH+]cc2)cc1	c1ccc(Oc2ccncc2)cc1	mol13805	c1ccc(Oc2ccncc2)cc1
10.12	Datawarrior	0	-1	Cc1cc([NH3+])c2ccccc2c1[O-],Cc1cc(N)c2ccccc2c1O	Cc1cc(N)c2ccccc2c1[O-]	mol13806	Cc1cc(N)c2ccccc2c1O
10.63	Datawarrior	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.2	Datawarrior	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.24	Datawarrior	1	0	c1ccc(Oc2ccc[nH+]c2)cc1	c1ccc(Oc2cccnc2)cc1	mol13807	c1ccc(Oc2cccnc2)cc1
7.51	Datawarrior	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
2.89	Datawarrior	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
7.9	Datawarrior	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
2.61	Datawarrior	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
8.0	Datawarrior	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
2.7	Datawarrior	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
7.3	Datawarrior	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
2.6	Datawarrior	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
5.12	Datawarrior	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.45	Datawarrior	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
4.13	Datawarrior	1	0	COc1ccc(Cl)c2ccc[nH+]c12	COc1ccc(Cl)c2cccnc12	mol13813	COc1ccc(Cl)c2cccnc12
9.7	Datawarrior	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	mol13814	CN1[C@@H]2CC[C@H]1[C@H](C(=O)O)[C@@H](O)C2
11.11	Datawarrior	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	mol13815	CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@H](O)C2
3.55	Datawarrior	0	-1	N#Cc1ccccc1-c1nnn[nH]1	N#Cc1ccccc1-c1nnn[n-]1	mol13816	N#Cc1ccccc1-c1nnn[nH]1
1.08	Datawarrior	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
1.23	Datawarrior	1	0	Cc1ccccc1-n1n[nH+]nc1N,Cc1ccccc1-n1[nH+]nnc1N,Cc1ccccc1-n1nn[nH+]c1N,Cc1ccccc1-n1nnnc1[NH3+]	Cc1ccccc1-n1nnnc1N	mol4307	Cc1ccccc1-n1nnnc1N
1.44	Datawarrior	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
3.45	Datawarrior	0	-1	N#Cc1cccc(-c2nnn[nH]2)c1	N#Cc1cccc(-c2nnn[n-]2)c1	mol13817	N#Cc1cccc(-c2nnn[nH]2)c1
3.53	Datawarrior	0	-1	N#Cc1ccc(-c2nnn[nH]2)cc1	N#Cc1ccc(-c2nnn[n-]2)cc1	mol13818	N#Cc1ccc(-c2nnn[nH]2)cc1
4.24	Datawarrior	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
4.06	Datawarrior	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
5.0	Datawarrior	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
4.62	Datawarrior	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
10.99	Datawarrior	0	-1	CC(C)Nc1ncnc2[nH]ncc12	CC(C)Nc1ncnc2[n-]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
0.7	Datawarrior	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
3.61	Datawarrior	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
11.4	Datawarrior	0	-1	CNc1nc(SC)nc2[nH]ncc12	CNc1nc(SC)nc2[n-]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
4.0	Datawarrior	1	0	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	Nc1nccc(-c2csc(N)n2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
2.6	Datawarrior	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
0.78	Datawarrior	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
8.9	Datawarrior	0	-1	CNC(=O)c1ncnc2nc[nH]c12	CNC(=O)c1ncnc2nc[n-]c12	mol4901	CNC(=O)c1ncnc2nc[nH]c12
3.66	Datawarrior	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
4.29	Datawarrior	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO
4.52	Datawarrior	1	0	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	Cc1cc(-c2ccccn2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
-1.6	Datawarrior	2	1	Cc1cc(-c2cccc[nH+]2)[nH+]n1C	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
8.1	Datawarrior	1	0	Nc1ccnc(-c2cccc[nH+]2)c1,Nc1cc[nH+]c(-c2ccccn2)c1,[NH3+]c1ccnc(-c2ccccn2)c1	Nc1ccnc(-c2ccccn2)c1	mol13822	Nc1ccnc(-c2ccccn2)c1
10.6	Datawarrior	1	0	Cn1ccc(=N[NH3+])c2ccccc21,Cn1ccc(=[NH+]N)c2ccccc21	Cn1ccc(=NN)c2ccccc21	mol13823	Cn1ccc(=NN)c2ccccc21
9.17	Datawarrior	1	0	Cn1c(=[NH+]N)ccc2ccccc21,Cn1c(=N[NH3+])ccc2ccccc21	Cn1c(=NN)ccc2ccccc21	mol13824	Cn1c(=NN)ccc2ccccc21
5.8	Datawarrior	1	0	[NH3+]c1cccc(-c2ccccn2)n1,Nc1cccc(-c2ccccn2)[nH+]1,Nc1cccc(-c2cccc[nH+]2)n1	Nc1cccc(-c2ccccn2)n1	mol13825	Nc1cccc(-c2ccccn2)n1
1.89	Datawarrior	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
-2.4	Datawarrior	2	1	Cc1cc(C)n(-c2cccc[nH+]2)[nH+]1	Cc1cc(C)n(-c2cccc[nH+]2)n1,Cc1cc(C)n(-c2ccccn2)[nH+]1	mol13826	Cc1cc(C)n(-c2ccccn2)n1
8.35	Datawarrior	1	0	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	Cc1cc(NN)nc2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
2.8	Datawarrior	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
2.66	Datawarrior	2	1	C[n+]1c(N[NH3+])ccc2ccccc21,C[n+]1c([NH2+]N)ccc2ccccc21	C[n+]1c(NN)ccc2ccccc21	mol13827	C[n+]1c(NN)ccc2ccccc21
2.61	Datawarrior	2	1	C[n+]1ccc(N[NH3+])c2ccccc21,C[n+]1ccc([NH2+]N)c2ccccc21	C[n+]1ccc(NN)c2ccccc21	mol13828	C[n+]1ccc(NN)c2ccccc21
4.52	Datawarrior	0	-1	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl	Clc1c(Cl)c(Cl)c2[n-]nnc2c1Cl	mol13829	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
2.8	Datawarrior	1	0	C[NH2+]c1nnc(-c2ccccc2)s1,CNc1[nH+]nc(-c2ccccc2)s1,CNc1n[nH+]c(-c2ccccc2)s1	CNc1nnc(-c2ccccc2)s1	mol4253	CNc1nnc(-c2ccccc2)s1
9.5	Datawarrior	0	-1	c1ccc(CSc2ncn[nH]2)cc1	c1ccc(CSc2ncn[n-]2)cc1	mol13830	c1ccc(CSc2ncn[nH]2)cc1
8.2	Datawarrior	0	-1	c1ccc(CSc2cnn[nH]2)cc1	c1ccc(CSc2cnn[n-]2)cc1	mol13831	c1ccc(CSc2cnn[nH]2)cc1
4.9	Datawarrior	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
-4.1	Datawarrior	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
12.2	Datawarrior	-1	-2	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[n-]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
6.76	Datawarrior	0	-1	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	Cn1cnc2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
3.31	Datawarrior	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
5.16	Datawarrior	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
7.64	Datawarrior	0	-1	CC1=NS(=O)(=O)c2cccnc2N1	CC1=NS(=O)(=O)c2cccnc2[N-]1	mol13834	CC1=NS(=O)(=O)c2cccnc2N1
7.6	Datawarrior	0	-1	CC1=NS(=O)(=O)c2cnccc2N1	CC1=NS(=O)(=O)c2cnccc2[N-]1	mol13835	CC1=NS(=O)(=O)c2cnccc2N1
7.58	Datawarrior	0	-1	CC1=NS(=O)(=O)c2ncccc2N1	CC1=NS(=O)(=O)c2ncccc2[N-]1	mol13836	CC1=NS(=O)(=O)c2ncccc2N1
10.83	Datawarrior	0	-1	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	Nc1cc(N)c2cccnc2c1[O-]	mol4394	Nc1cc(N)c2cccnc2c1O
6.96	Datawarrior	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
3.06	Datawarrior	1	0	Cn1c(=O)n(C)c2c([NH3+])cccc21	Cn1c(=O)n(C)c2c(N)cccc21	mol13837	Cn1c(=O)n(C)c2c(N)cccc21
7.24	Datawarrior	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
10.0	Datawarrior	0	-1	N=C(NN)c1ncnc2nc[nH]c12	N=C(NN)c1ncnc2nc[n-]c12,[N-]=C(NN)c1ncnc2nc[nH]c12	mol4850	N=C(NN)c1ncnc2nc[nH]c12
6.3	Datawarrior	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
2.0	Datawarrior	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
9.32	Datawarrior	0	-1	CC(=O)C(C(C)=O)c1ccccc1	CC(=O)[C-](C(C)=O)c1ccccc1,[CH2-]C(=O)C(C(C)=O)c1ccccc1	mol11505	CC(=O)C(C(C)=O)c1ccccc1
4.88	Datawarrior	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
5.35	Datawarrior	0	-1	CC(=Cc1ccccc1)CC(=O)O	CC(=Cc1ccccc1)CC(=O)[O-]	mol13841	CC(=Cc1ccccc1)CC(=O)O
4.36	Datawarrior	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
3.53	Datawarrior	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.43	Datawarrior	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
11.13	Datawarrior	0	-1	CC(=O)[C@H](C)C(=O)c1ccccc1	[CH2-]C(=O)[C@H](C)C(=O)c1ccccc1,CC(=O)[C-](C)C(=O)c1ccccc1	mol11503	CC(=O)C(C)C(=O)c1ccccc1
10.23	Datawarrior	0	-1	CCCCCOc1ccc(O)cc1	CCCCCOc1ccc([O-])cc1	mol13842	CCCCCOc1ccc(O)cc1
6.68	Datawarrior	0	-1	CC(C)c1cccc(=O)c(O)c1Br	CC(C)c1cccc(=O)c([O-])c1Br	mol1629	CC(C)c1cccc(=O)c(O)c1Br
6.28	Datawarrior	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1	CC(C)c1ccc(Br)c(=O)c([O-])c1	mol1631	CC(C)c1ccc(Br)c(=O)c(O)c1
5.27	Datawarrior	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
3.5	Datawarrior	0	-1	O=C(O)CS/C=C/c1ccccc1	O=C([O-])CS/C=C/c1ccccc1	mol13844	O=C(O)CS/C=C/c1ccccc1
2.23	Datawarrior	0	-1	O=[S@](O)CCCCc1ccccc1	O=[S@]([O-])CCCCc1ccccc1	mol11395	O=S(O)CCCCc1ccccc1
3.8	Datawarrior	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
4.24	Datawarrior	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
4.27	Datawarrior	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
6.53	Datawarrior	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
10.91	Datawarrior	0	-1	CCc1cc(C(C)C)c(O)cc1C	CCc1cc(C(C)C)c([O-])cc1C	mol778	CCc1cc(C(C)C)c(O)cc1C
10.85	Datawarrior	0	-1	CCc1c(O)ccc(C(C)C)c1C	CCc1c([O-])ccc(C(C)C)c1C	mol11679	CCc1c(O)ccc(C(C)C)c1C
8.1	Datawarrior	0	-1	CCCCc1cc(Cl)cc(Cl)c1O	CCCCc1cc(Cl)cc(Cl)c1[O-]	mol13846	CCCCc1cc(Cl)cc(Cl)c1O
4.27	Datawarrior	0	-1	COc1ccccc1/C=C\C(=O)O	COc1ccccc1/C=C\C(=O)[O-]	mol13849	COc1ccccc1/C=C\C(=O)O
4.57	Datawarrior	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.8	Datawarrior	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.15	Datawarrior	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
3.36	Datawarrior	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.37	Datawarrior	0	-1	Cc1ccccc1O[C@H](C)C(=O)O	Cc1ccccc1O[C@H](C)C(=O)[O-]	mol13851	Cc1ccccc1OC(C)C(=O)O
1.97	Datawarrior	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
1.36	Datawarrior	0	-1	Cc1ccc(C(=O)C(=O)O)cc1C	Cc1ccc(C(=O)C(=O)[O-])cc1C	mol13853	Cc1ccc(C(=O)C(=O)O)cc1C
1.45	Datawarrior	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
8.3	Datawarrior	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
4.38	Datawarrior	0	-1	COc1cccc(/C=C/C(=O)O)c1	COc1cccc(/C=C/C(=O)[O-])c1	mol1302	COc1cccc(/C=C/C(=O)O)c1
4.65	Datawarrior	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
3.86	Datawarrior	0	-1	CCOc1ccc(C)c(C(=O)O)c1	CCOc1ccc(C)c(C(=O)[O-])c1	mol11233	CCOc1ccc(C)c(C(=O)O)c1
4.54	Datawarrior	0	-1	CCOc1ccc(C(=O)O)c(C)c1	CCOc1ccc(C(=O)[O-])c(C)c1	mol11234	CCOc1ccc(C(=O)O)c(C)c1
3.34	Datawarrior	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
4.24	Datawarrior	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
4.24	Datawarrior	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
3.51	Datawarrior	0	-1	CCOc1cccc(C)c1C(=O)O	CCOc1cccc(C)c1C(=O)[O-]	mol11231	CCOc1cccc(C)c1C(=O)O
4.45	Datawarrior	0	-1	C=CCOc1ccc(C(=O)O)cc1	C=CCOc1ccc(C(=O)[O-])cc1	mol13858	C=CCOc1ccc(C(=O)O)cc1
4.63	Datawarrior	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.57	Datawarrior	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
3.73	Datawarrior	0	-1	CCOc1cccc(C(=O)O)c1C	CCOc1cccc(C(=O)[O-])c1C	mol11232	CCOc1cccc(C(=O)O)c1C
4.03	Datawarrior	0	-1	COc1ccc(/C=C\C(=O)O)cc1	COc1ccc(/C=C\C(=O)[O-])cc1	mol13859	COc1ccc(/C=C\C(=O)O)cc1
4.6	Datawarrior	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.72	Datawarrior	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.82	Datawarrior	0	-1	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol13860	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C
4.83	Datawarrior	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
3.1	Datawarrior	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
4.4	Datawarrior	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
-0.82	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccccc1,N#CC(C#N)=N[NH2+]c1ccccc1	N#CC(C#N)=NNc1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
6.55	Datawarrior	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
8.31	Datawarrior	1	0	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	CNCC(=O)NCCc1c[nH]cn1	mol13865	CNCC(=O)NCCc1c[nH]cn1
6.77	Datawarrior	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
9.21	Datawarrior	1	0	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	NCCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
6.84	Datawarrior	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
3.5	Datawarrior	0	-1	NC(=O)c1c(N)[nH][nH+]c1CC(=O)[O-],NC(=O)c1c(CC(=O)[O-])n[nH]c1[NH3+],NC(=O)c1c(CC(=O)O)n[nH]c1N	NC(=O)c1c(CC(=O)[O-])n[nH]c1N,NC(=O)c1c(CC(=O)O)n[n-]c1N	mol13867	NC(=O)c1c(CC(=O)O)n[nH]c1N
2.4	Datawarrior	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
9.3	Datawarrior	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
11.9	Datawarrior	-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
7.48	Datawarrior	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
10.56	Datawarrior	1	0	CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1,C[NH+](C)C1CC(C)(C)NC(C)(C)C1	CN(C)C1CC(C)(C)NC(C)(C)C1	mol13870	CN(C)C1CC(C)(C)NC(C)(C)C1
7.67	Datawarrior	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
9.91	Datawarrior	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
5.76	Datawarrior	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
2.64	Datawarrior	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
2.6	Datawarrior	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
7.51	Datawarrior	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
11.49	Datawarrior	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
4.36	Datawarrior	0	-1	O=C(O)CC[C@H]1NC(=O)CNC1=O	O=C([O-])CC[C@H]1NC(=O)CNC1=O	mol13874	O=C(O)CCC1NC(=O)CNC1=O
0.8	Datawarrior	0	-1	Cn1c(C(=O)O)cc(=O)n(C)c1=O	Cn1c(C(=O)[O-])cc(=O)n(C)c1=O	mol10201	Cn1c(C(=O)O)cc(=O)n(C)c1=O
8.02	Datawarrior	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
8.07	Datawarrior	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
3.4	Datawarrior	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
8.63	Datawarrior	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
9.19	Datawarrior	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
9.28	Datawarrior	0	-1	CCCC(=O)c1cc(C(C)=O)n[nH]1	CCCC(=O)c1cc(C(C)=O)n[n-]1	mol13880	CCCC(=O)c1cc(C(C)=O)n[nH]1
9.94	Datawarrior	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.47	Datawarrior	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
10.7	Datawarrior	0	-1	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	CC(=O)C(CN1CCCCC1)=N[O-]	mol11099	CC(=O)C(CN1CCCCC1)=NO
7.05	Datawarrior	1	0	CC(=O)C(C[NH+]1CCCCC1)=NO,CC(=O)C(CN1CCCCC1)=[NH+]O	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	mol11099	CC(=O)C(CN1CCCCC1)=NO
4.8	Datawarrior	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
2.77	Datawarrior	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
1.53	Datawarrior	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
9.89	Datawarrior	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
9.35	Datawarrior	1	0	COc1ccc(/[NH+]=C/N(C)C)cc1	COc1ccc(/N=C/N(C)C)cc1	mol13886	COc1ccc(/N=C/N(C)C)cc1
5.73	Datawarrior	1	0	NC(=O)CCCCc1cccc[nH+]1	NC(=O)CCCCc1ccccn1	mol13887	NC(=O)CCCCc1ccccn1
5.92	Datawarrior	1	0	NC(=O)CCCCc1cc[nH+]cc1	NC(=O)CCCCc1ccncc1	mol13888	NC(=O)CCCCc1ccncc1
5.6	Datawarrior	1	0	NC(=O)CCCCc1ccc[nH+]c1	NC(=O)CCCCc1cccnc1	mol13889	NC(=O)CCCCc1cccnc1
8.85	Datawarrior	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.11	Datawarrior	1	0	COc1ccccc1/[NH+]=C/N(C)C	COc1ccccc1/N=C/N(C)C	mol13891	COc1ccccc1/N=C/N(C)C
7.12	Datawarrior	1	0	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	CCN(CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
3.04	Datawarrior	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
8.6	Datawarrior	1	0	COc1cccc(/[NH+]=C/N(C)C)c1	COc1cccc(/N=C/N(C)C)c1	mol13893	COc1cccc(/N=C/N(C)C)c1
4.29	Datawarrior	1	0	C[N+](C)(C)/N=C(/O)c1ccccc1	C[N+](C)(C)/N=C(/[O-])c1ccccc1	mol13894	C[N+](C)(C)/N=C(/O)c1ccccc1
4.0	Datawarrior	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
12.1	Datawarrior	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
9.15	Datawarrior	0	-1	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	CC(=O)C(CN1CCOCC1)=N[O-]	mol13897	CC(=O)C(CN1CCOCC1)=NO
6.1	Datawarrior	1	0	CC(=O)C(C[NH+]1CCOCC1)=NO,CC(=O)C(CN1CCOCC1)=[NH+]O	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	mol13897	CC(=O)C(CN1CCOCC1)=NO
7.98	Datawarrior	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
8.72	Datawarrior	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
8.77	Datawarrior	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
8.38	Datawarrior	0	-1	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-]	mol5467	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O
3.04	Datawarrior	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
7.38	Datawarrior	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
6.6	Datawarrior	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
2.4	Datawarrior	1	0	COC(=O)c1cc(Br)c(=O)n([NH3+])c1	COC(=O)c1cc(Br)c(=O)n(N)c1	mol13903	COC(=O)c1cc(Br)c(=O)n(N)c1
6.6	Datawarrior	0	-1	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1	O=[N+]([O-])C(=N[O-])c1ccc(Cl)cc1	mol13904	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1
5.52	Datawarrior	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
5.61	Datawarrior	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
3.12	Datawarrior	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-]
4.65	Datawarrior	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
5.21	Datawarrior	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
6.32	Datawarrior	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.13	Datawarrior	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
9.98	Datawarrior	1	0	CCCC[NH2+]Cc1ccc(C)cc1	CCCCNCc1ccc(C)cc1	mol13906	CCCCNCc1ccc(C)cc1
6.19	Datawarrior	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.02	Datawarrior	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
10.78	Datawarrior	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
8.21	Datawarrior	1	0	CCCCSC(=[NH2+])c1ccccc1	CCCCSC(=N)c1ccccc1	mol13908	CCCCSC(=N)c1ccccc1
9.24	Datawarrior	1	0	CC(C)(C)SC(=[NH2+])c1ccccc1	CC(C)(C)SC(=N)c1ccccc1	mol13909	CC(C)(C)SC(=N)c1ccccc1
8.22	Datawarrior	1	0	CC(C)CSC(=[NH2+])c1ccccc1	CC(C)CSC(=N)c1ccccc1	mol13910	CC(C)CSC(=N)c1ccccc1
2.91	Datawarrior	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-]
5.09	Datawarrior	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
2.68	Datawarrior	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
2.55	Datawarrior	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
3.17	Datawarrior	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
2.91	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.13	Datawarrior	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
3.62	Datawarrior	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-]
3.65	Datawarrior	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-]
2.98	Datawarrior	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-]
3.14	Datawarrior	0	-1	NS(=O)(=O)c1ccccc1C(=O)O,[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
3.61	Datawarrior	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
3.53	Datawarrior	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
2.02	Datawarrior	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
3.33	Datawarrior	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
3.37	Datawarrior	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
3.24	Datawarrior	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
1.96	Datawarrior	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
2.73	Datawarrior	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
4.46	Datawarrior	0	-1	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O	O=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol10287	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O
2.17	Datawarrior	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
4.46	Datawarrior	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
3.48	Datawarrior	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
10.71	Datawarrior	0	-1	COc1ccc([Se]O)c([N+](=O)[O-])c1	COc1ccc([Se][O-])c([N+](=O)[O-])c1	mol13917	COc1ccc([Se]O)c([N+](=O)[O-])c1
1.41	Datawarrior	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-]
1.37	Datawarrior	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-]
7.17	Datawarrior	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
5.02	Datawarrior	1	0	COCC[NH2+]c1ccc(OC)cc1	COCCNc1ccc(OC)cc1	mol13919	COCCNc1ccc(OC)cc1
2.49	Datawarrior	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
9.87	Datawarrior	1	0	COc1ccc(CC[NH3+])cc1OC	COc1ccc(CCN)cc1OC	mol13920	COc1ccc(CCN)cc1OC
9.94	Datawarrior	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
2.61	Datawarrior	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
11.48	Datawarrior	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.7	Datawarrior	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
8.42	Datawarrior	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
7.77	Datawarrior	0	-1	CC[NH2+]CC(=O)c1ccc([O-])cc1,CCNCC(=O)c1ccc(O)cc1	CCNCC(=O)c1ccc([O-])cc1	mol13921	CCNCC(=O)c1ccc(O)cc1
2.24	Datawarrior	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
8.2	Datawarrior	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
8.34	Datawarrior	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
7.0	Datawarrior	1	0	COC(=O)[C@H]([NH3+])Cc1ccccc1	COC(=O)[C@H](N)Cc1ccccc1	mol5443	COC(=O)C(N)Cc1ccccc1
4.11	Datawarrior	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
11.35	Datawarrior	0	-1	COc1ccccc1/C=C/C=N\O	COc1ccccc1/C=C/C=N\[O-]	mol13925	COc1ccccc1/C=C/C=N\O
10.79	Datawarrior	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol13926	COc1ccccc1/C=C/C=N/O
3.44	Datawarrior	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
5.55	Datawarrior	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
3.07	Datawarrior	0	-1	N#CC(=CC(=O)O)c1ccccc1	N#CC(=CC(=O)[O-])c1ccccc1	mol13928	N#CC(=CC(=O)O)c1ccccc1
3.79	Datawarrior	0	-1	N#C[C@H](CC(=O)O)c1ccccc1	N#C[C@H](CC(=O)[O-])c1ccccc1	mol13929	N#CC(CC(=O)O)c1ccccc1
3.7	Datawarrior	1	0	COCC[NH2+]c1cccc(OC)c1	COCCNc1cccc(OC)c1	mol13930	COCCNc1cccc(OC)c1
6.58	Datawarrior	0	-1	CCc1c[nH+]c(C(=O)[O-])cc1CC,CCc1cnc(C(=O)O)cc1CC	CCc1cnc(C(=O)[O-])cc1CC	mol13931	CCc1cnc(C(=O)O)cc1CC
5.7	Datawarrior	0	-1	CCCCc1ccc(C(=O)O)nc1,CCCCc1ccc(C(=O)[O-])[nH+]c1	CCCCc1ccc(C(=O)[O-])nc1	mol13932	CCCCc1ccc(C(=O)O)nc1
4.11	Datawarrior	1	0	C[N+]1(CCCC(=O)O)CCCCC1	C[N+]1(CCCC(=O)[O-])CCCCC1	mol13933	C[N+]1(CCCC(=O)O)CCCCC1
8.1	Datawarrior	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
6.1	Datawarrior	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
6.37	Datawarrior	0	-1	CCCC1(CCC)SC(=O)NC1=O	CCCC1(CCC)SC(=O)[N-]C1=O	mol13936	CCCC1(CCC)SC(=O)NC1=O
10.95	Datawarrior	0	-1	COC(=O)c1ccc(NC=S)cc1	COC(=O)c1ccc([N-]C=S)cc1	mol13937	COC(=O)c1ccc(NC=S)cc1
10.81	Datawarrior	0	-1	COC(=O)c1cccc(NC=S)c1	COC(=O)c1cccc([N-]C=S)c1	mol13938	COC(=O)c1cccc(NC=S)c1
8.51	Datawarrior	1	0	CCc1ccc(O)c(C[NH+](C)C)c1	CCc1ccc([O-])c(C[NH+](C)C)c1,CCc1ccc(O)c(CN(C)C)c1	mol13939	CCc1ccc(O)c(CN(C)C)c1
10.82	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.81	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
9.19	Datawarrior	1	0	COCc1ccccc1C[NH+](C)C	COCc1ccccc1CN(C)C	mol13941	COCc1ccccc1CN(C)C
9.3	Datawarrior	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
9.22	Datawarrior	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
10.02	Datawarrior	1	0	C[C@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@H]([C@H](O)c1ccccc1)N(C)C	mol13943	C[C@H]([C@H](O)c1ccccc1)N(C)C
4.6	Datawarrior	1	0	COCCCC[NH2+]c1ccccc1	COCCCCNc1ccccc1	mol13944	COCCCCNc1ccccc1
8.02	Datawarrior	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
4.24	Datawarrior	1	0	CCOCC[NH2+]c1cccc(C)c1	CCOCCNc1cccc(C)c1	mol13945	CCOCCNc1cccc(C)c1
4.6	Datawarrior	1	0	CCOCC[NH2+]c1ccc(C)cc1	CCOCCNc1ccc(C)cc1	mol13946	CCOCCNc1ccc(C)cc1
4.8	Datawarrior	1	0	CCOCC[NH+](C)c1ccccc1	CCOCCN(C)c1ccccc1	mol13947	CCOCCN(C)c1ccccc1
10.65	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH+]1CC(C)(C)O	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O	mol1243	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O
6.09	Datawarrior	1	0	CCCCOC(=[NH2+])c1ccccc1	CCCCOC(=N)c1ccccc1	mol13948	CCCCOC(=N)c1ccccc1
9.4	Datawarrior	1	0	C[C@H]([NH3+])CCCc1ccc(O)cc1	C[C@H]([NH3+])CCCc1ccc([O-])cc1,C[C@H](N)CCCc1ccc(O)cc1	mol3429	CC(N)CCCc1ccc(O)cc1
10.75	Datawarrior	0	-1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	CC(C)NCCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.59	Datawarrior	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
9.8	Datawarrior	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
9.43	Datawarrior	1	0	C[N+](C)(C)CCc1cccc(O)c1	C[N+](C)(C)CCc1cccc([O-])c1	mol2339	C[N+](C)(C)CCc1cccc(O)c1
9.57	Datawarrior	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
10.0	Datawarrior	1	0	CC(C)[NH+]1C[Si](C)(C)O[Si](C)(C)C1	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1	mol13949	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1
9.24	Datawarrior	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
7.5	Datawarrior	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
3.28	Datawarrior	1	0	CCOCC[NH2+]c1ccc(Cl)cc1	CCOCCNc1ccc(Cl)cc1	mol13952	CCOCCNc1ccc(Cl)cc1
1.83	Datawarrior	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
10.32	Datawarrior	-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
2.15	Datawarrior	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
10.13	Datawarrior	-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
2.16	Datawarrior	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
10.27	Datawarrior	-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
2.24	Datawarrior	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-]
6.41	Datawarrior	-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
2.23	Datawarrior	0	-1	CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)O	CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)[O-]	mol13953	CC(=O)N1CS(=O)(=O)CC1C(=O)O
7.51	Datawarrior	0	-1	COC(=O)/C=C(\O)c1ccncc1,COC(=O)/C=C(\[O-])c1cc[nH+]cc1	COC(=O)/C=C(\[O-])c1ccncc1	mol13956	COC(=O)/C=C(\O)c1ccncc1
8.24	Datawarrior	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
4.06	Datawarrior	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
8.26	Datawarrior	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
8.98	Datawarrior	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
4.75	Datawarrior	1	0	COc1c(C)[nH+]cc(CO)c1C=O	COc1c(C)ncc(CO)c1C=O	mol13961	COc1c(C)ncc(CO)c1C=O
8.87	Datawarrior	0	-1	COC(=O)C(=NO)c1ccccc1	COC(=O)C(=N[O-])c1ccccc1	mol13962	COC(=O)C(=NO)c1ccccc1
10.85	Datawarrior	0	-1	COc1ccc(/C=N/O)cc1OC	COc1ccc(/C=N/[O-])cc1OC	mol13963	COc1ccc(/C=N/O)cc1OC
8.98	Datawarrior	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
2.72	Datawarrior	1	0	[NH3+][C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O	N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
8.18	Datawarrior	0	-1	N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[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](Cc1nc(I)[n-]c1I)C(=O)O	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
9.76	Datawarrior	-1	-2	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[n-]c1I)C(=O)O	N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
10.75	Datawarrior	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
11.1	Datawarrior	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
7.06	Datawarrior	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
5.35	Datawarrior	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
2.45	Datawarrior	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
8.0	Datawarrior	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
3.75	Datawarrior	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
7.06	Datawarrior	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
14.0	Datawarrior	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
4.95	Datawarrior	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
8.64	Datawarrior	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
9.33	Datawarrior	1	0	CC(C)(C)[NH+]1N[C@@H]2CC[C@H]1C21CC1,CC(C)(C)N1[NH2+][C@@H]2CC[C@H]1C21CC1	CC(C)(C)N1N[C@@H]2CC[C@H]1C21CC1	mol13971	CC(C)(C)N1NC2CCC1C21CC1
8.4	Datawarrior	1	0	c1ccc2c3c([nH]c2c1)C[NH2+]CC3	c1ccc2c3c([nH]c2c1)CNCC3	mol13972	c1ccc2c3c([nH]c2c1)CNCC3
5.24	Datawarrior	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.52	Datawarrior	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.98	Datawarrior	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
13.33	Datawarrior	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.28	Datawarrior	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.54	Datawarrior	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
10.7	Datawarrior	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
10.03	Datawarrior	1	0	c1coc([C@H]2C[NH+]3CCC2CC3)c1	c1coc([C@H]2CN3CCC2CC3)c1	mol13975	c1coc(C2CN3CCC2CC3)c1
5.01	Datawarrior	1	0	C1O[C@H]1C[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C1O[C@H]1CN(C[C@@H]1CO1)C[C@@H]1CO1	mol13976	C1OC1CN(CC1CO1)CC1CO1
2.01	Datawarrior	0	-1	O=c1c(O)c1-c1ccccc1	O=c1c([O-])c1-c1ccccc1	mol13977	O=c1c(O)c1-c1ccccc1
5.75	Datawarrior	0	-1	O=C1Cc2c1ccc(O)c2Br	O=C1Cc2c1ccc([O-])c2Br	mol13978	O=C1Cc2c1ccc(O)c2Br
9.6	Datawarrior	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
10.33	Datawarrior	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
9.44	Datawarrior	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
10.46	Datawarrior	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
4.53	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.03	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
-3.41	Datawarrior	2	1	c1ccc(-n2c[nH+][nH+]n2)cc1,c1ccc(-n2c[nH+]n[nH+]2)cc1,c1ccc(-n2cn[nH+][nH+]2)cc1	c1ccc(-n2cn[nH+]n2)cc1,c1ccc(-n2c[nH+]nn2)cc1,c1ccc(-n2cnn[nH+]2)cc1	mol13981	c1ccc(-n2cnnn2)cc1
6.16	Datawarrior	1	0	Cc1cc(-c2[nH]cc[nH+]2)n[nH]1,Cc1cc(-c2ncc[nH]2)[nH+][nH]1	Cc1cc(-c2ncc[nH]2)n[nH]1	mol13982	Cc1cc(-c2ncc[nH]2)n[nH]1
1.5	Datawarrior	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
3.49	Datawarrior	1	0	Cc1cnc2cnc[nH+]c2n1,Cc1cnc2c[nH+]cnc2n1,Cc1c[nH+]c2cncnc2n1,Cc1cnc2cncnc2[nH+]1	Cc1cnc2cncnc2n1	mol4829	Cc1cnc2cncnc2n1
4.87	Datawarrior	1	0	Cc1ncc2nccnc2[nH+]1,Cc1ncc2ncc[nH+]c2n1,Cc1nc2nccnc2c[nH+]1,Cc1ncc2[nH+]ccnc2n1	Cc1ncc2nccnc2n1	mol4827	Cc1ncc2nccnc2n1
2.92	Datawarrior	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
6.74	Datawarrior	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
7.27	Datawarrior	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.9	Datawarrior	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
7.63	Datawarrior	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
5.69	Datawarrior	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.02	Datawarrior	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
9.97	Datawarrior	-2	-3	S=c1[n-]c2nc[n-]c2c(=S)[nH]1,S=c1[n-]c(=S)c2[n-]cnc2[nH]1,S=c1[n-]c(=S)c2[nH]cnc2[n-]1	S=c1[n-]c(=S)c2[n-]cnc2[n-]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
7.48	Datawarrior	0	-1	Cn1c([S-])nc2c[nH+]cnc21,Cn1c([S-])nc2cnc[nH+]c21,Cn1c(S)nc2cncnc21	Cn1c([S-])nc2cncnc21	mol4892	Cn1c(S)nc2cncnc21
1.0	Datawarrior	1	0	CSc1nc[nH+]c2[nH]ncc12,CSc1ncnc2[nH][nH+]cc12,CSc1[nH+]cnc2[nH]ncc12	CSc1ncnc2[nH]ncc12	mol4961	CSc1ncnc2[nH]ncc12
9.65	Datawarrior	0	-1	CSc1ncnc2[nH]ncc12	CSc1ncnc2[n-]ncc12	mol4961	CSc1ncnc2[nH]ncc12
2.95	Datawarrior	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
7.67	Datawarrior	0	-1	CSc1nc2ncncc2[nH]1	CSc1nc2ncncc2[n-]1	mol4906	CSc1nc2ncncc2[nH]1
1.91	Datawarrior	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.91	Datawarrior	0	-1	CSc1ncc2[nH]cnc2n1	CSc1ncc2[n-]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.74	Datawarrior	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
4.56	Datawarrior	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
2.84	Datawarrior	1	0	CNc1nc[nH+]c2scnc12,CNc1[nH+]cnc2scnc12,C[NH2+]c1ncnc2scnc12,CNc1ncnc2sc[nH+]c12	CNc1ncnc2scnc12	mol4969	CNc1ncnc2scnc12
5.5	Datawarrior	0	-1	S=c1cnc2cnc[nH]c-2n1	S=c1cnc2cnc[n-]c-2n1	mol9636	S=c1cnc2cnc[nH]c-2n1
6.81	Datawarrior	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
6.52	Datawarrior	0	-1	S=c1ncc2nccnc2[nH]1	S=c1ncc2nccnc2[n-]1	mol9634	S=c1ncc2nccnc2[nH]1
6.23	Datawarrior	0	-1	Sc1ncnc2ncncc12,[S-]c1ncnc2[nH+]cncc12,[S-]c1ncnc2nc[nH+]cc12,[S-]c1nc[nH+]c2ncncc12	[S-]c1ncnc2ncncc12	mol13985	Sc1ncnc2ncncc12
5.66	Datawarrior	0	-1	O=c1c2[nH]c[nH+]c2ncn1[O-],O=c1c2[nH]cnc2[nH+]cn1[O-],O=c1c2[nH]cnc2ncn1O	O=c1c2[nH]cnc2ncn1[O-],O=c1c2[n-]cnc2ncn1O	mol13986	O=c1c2[nH]cnc2ncn1O
10.1	Datawarrior	-1	-2	O=c1c2[nH]cnc2ncn1[O-],O=c1c2[n-]cnc2ncn1O	O=c1c2[n-]cnc2ncn1[O-]	mol13986	O=c1c2[nH]cnc2ncn1O
11.08	Datawarrior	-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
7.56	Datawarrior	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
1.2	Datawarrior	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1,[O-]c1nc(O)[nH+]c2[nH+]c[nH]c12	[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	mol4870	Oc1nc(O)c2[nH]cnc2n1
5.59	Datawarrior	0	-1	O=S1(=O)N=CNc2nc[nH]c21	O=S1(=O)N=CNc2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
11.0	Datawarrior	-1	-2	O=S1(=O)N=CNc2nc[n-]c21	O=S1(=O)N=C[N-]c2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
6.19	Datawarrior	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
11.1	Datawarrior	0	-1	CN1C(=O)NCc2[nH]cnc21	CN1C(=O)NCc2[n-]cnc21	mol13988	CN1C(=O)NCc2[nH]cnc21
9.26	Datawarrior	0	-1	Cn1ncc2c(=O)[nH]cnc21	Cn1ncc2c(=O)[n-]cnc21	mol13989	Cn1ncc2c(=O)[nH]cnc21
2.62	Datawarrior	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
8.79	Datawarrior	0	-1	OCc1nc2ncncc2[nH]1	OCc1nc2ncncc2[n-]1	mol4889	OCc1nc2ncncc2[nH]1
3.14	Datawarrior	1	0	COc1nc2nc[nH+]cc2[nH]1,COc1[nH]c2cncnc2[nH+]1,COc1nc2[nH+]cncc2[nH]1	COc1nc2ncncc2[nH]1	mol4895	COc1nc2ncncc2[nH]1
7.73	Datawarrior	0	-1	COc1nc2ncncc2[nH]1	COc1nc2ncncc2[n-]1	mol4895	COc1nc2ncncc2[nH]1
2.44	Datawarrior	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
9.2	Datawarrior	0	-1	COc1ncc2[nH]cnc2n1	COc1ncc2[n-]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
8.8	Datawarrior	0	-1	O=Cc1ncnc2nc[nH]c12	O=Cc1ncnc2nc[n-]c12	mol4880	O=Cc1ncnc2nc[nH]c12
2.4	Datawarrior	1	0	O=Cc1ncnc2[nH+]c[nH]c12,O=Cc1nc[nH+]c2nc[nH]c12,O=Cc1[nH+]cnc2nc[nH]c12	O=Cc1ncnc2nc[nH]c12	mol4880	O=Cc1ncnc2nc[nH]c12
9.16	Datawarrior	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
2.21	Datawarrior	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
2.0	Datawarrior	1	0	C[n+]1cnc2nc[nH]c2c1O,C[n+]1cnc2[nH+]c[nH]c2c1[O-],C[n+]1c[nH+]c2nc[nH]c2c1[O-]	C[n+]1cnc2nc[n-]c2c1O,C[n+]1cnc2nc[nH]c2c1[O-]	mol13990	C[n+]1cnc2nc[nH]c2c1O
8.8	Datawarrior	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
9.11	Datawarrior	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
1.86	Datawarrior	2	1	Cn1cnc2c(O)[nH+]c[nH+]c21,Cn1c[nH+]c2c(O)nc[nH+]c21,Cn1c[nH+]c2c(O)[nH+]cnc21	Cn1c[nH+]c2c([O-])nc[nH+]c21,Cn1c[nH+]c2c(O)ncnc21,Cn1cnc2c(O)[nH+]cnc21,Cn1cnc2c(O)nc[nH+]c21	mol4887	Cn1cnc2c(O)ncnc21
9.19	Datawarrior	0	-1	Cn1c[nH+]c2cnc([O-])nc21,Cn1cnc2cnc(O)nc21	Cn1cnc2cnc([O-])nc21	mol4886	Cn1cnc2cnc(O)nc21
6.2	Datawarrior	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
0.9	Datawarrior	2	1	O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1,[OH+]=c1[nH]c(=[SH+])c2[nH]cnc2[nH]1,[OH+]=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
11.4	Datawarrior	-1	-2	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[n-]c2c(=S)[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[n-]1,O=c1[n-]c(=S)c2[n-]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
5.88	Datawarrior	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
10.27	Datawarrior	-1	-2	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	O=c1[n-]c(=S)[n-]c2nc[nH]c12,O=c1[n-]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[n-]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
9.6	Datawarrior	1	0	CN1C(=[NH2+])Cc2ccccc21	CN1C(=N)Cc2ccccc21	mol13992	CN1C(=N)Cc2ccccc21
6.2	Datawarrior	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
7.17	Datawarrior	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
6.65	Datawarrior	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
5.63	Datawarrior	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.63	Datawarrior	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
4.97	Datawarrior	1	0	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	Cc1ccc2c(c1)NCCN2	mol4682	Cc1ccc2c(c1)NCCN2
2.03	Datawarrior	2	1	Cc1ccc2c(c1)[NH2+]CC[NH2+]2	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	mol4682	Cc1ccc2c(c1)NCCN2
4.01	Datawarrior	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
5.36	Datawarrior	1	0	Cc1[nH+]nc2c(c1C)CCC2,Cc1n[nH+]c2c(c1C)CCC2	Cc1nnc2c(c1C)CCC2	mol4572	Cc1nnc2c(c1C)CCC2
13.64	Datawarrior	0	-1	c1ccc(-c2cn[nH]c2)cc1	c1ccc(-c2cn[n-]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
9.12	Datawarrior	1	0	CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1C2,CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1C2	CC(C)(C)N1N[C@H]2CC[C@@H]1C2	mol13994	CC(C)(C)N1NC2CCC1C2
2.8	Datawarrior	1	0	N#Cc1ccc2c(c1)CC[NH2+]2	N#Cc1ccc2c(c1)CCN2	mol13995	N#Cc1ccc2c(c1)CCN2
5.59	Datawarrior	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.46	Datawarrior	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97	Datawarrior	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
6.28	Datawarrior	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
5.66	Datawarrior	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
6.04	Datawarrior	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
12.52	Datawarrior	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
2.52	Datawarrior	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
6.55	Datawarrior	1	0	Cc1[nH+]c2ccccc2n1C	Cc1nc2ccccc2n1C	mol4503	Cc1nc2ccccc2n1C
6.2	Datawarrior	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.0	Datawarrior	1	0	c1ccc(-c2c[nH]c[nH+]2)cc1	c1ccc(-c2c[nH]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.48	Datawarrior	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
5.05	Datawarrior	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
7.62	Datawarrior	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
6.39	Datawarrior	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
6.06	Datawarrior	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
8.77	Datawarrior	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
4.32	Datawarrior	1	0	c1c[nH+]cc(-c2ccc[nH]2)c1	c1cncc(-c2ccc[nH]2)c1	mol5207	c1cncc(-c2ccc[nH]2)c1
0.95	Datawarrior	1	0	Cc1c[nH+]c2ccccc2n1,Cc1cnc2ccccc2[nH+]1	Cc1cnc2ccccc2n1	mol4677	Cc1cnc2ccccc2n1
-0.53	Datawarrior	2	1	c1cc([NH+]2CCCC2)cc[nH+]1	c1cc(N2CCCC2)cc[nH+]1,c1cc([NH+]2CCCC2)ccn1	mol13996	c1cc(N2CCCC2)ccn1
4.33	Datawarrior	1	0	Fc1cc2[nH+]c[nH]c2cc1Cl	Fc1cc2nc[nH]c2cc1Cl	mol13997	Fc1cc2nc[nH]c2cc1Cl
-1.11	Datawarrior	1	0	Sc1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2[nH+]1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
9.6	Datawarrior	0	-1	Oc1onc2c1CCNCC2,[O-]c1o[nH+]c2c1CCNCC2,[O-]c1onc2c1CC[NH2+]CC2	[O-]c1onc2c1CCNCC2	mol13998	Oc1onc2c1CCNCC2
3.3	Datawarrior	1	0	Oc1onc2c1CC[NH2+]CC2,Oc1o[nH+]c2c1CCNCC2,[O-]c1o[nH+]c2c1CC[NH2+]CC2	Oc1onc2c1CCNCC2,[O-]c1o[nH+]c2c1CCNCC2,[O-]c1onc2c1CC[NH2+]CC2	mol13998	Oc1onc2c1CCNCC2
7.52	Datawarrior	0	-1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	[O-]c1ccc2nnccc2c1	mol1415	Oc1ccc2nnccc2c1
3.65	Datawarrior	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
8.19	Datawarrior	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.12	Datawarrior	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
8.8	Datawarrior	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.85	Datawarrior	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
8.65	Datawarrior	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41	Datawarrior	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
8.33	Datawarrior	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.25	Datawarrior	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.72	Datawarrior	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
9.74	Datawarrior	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.04	Datawarrior	1	0	NC(=O)[C@@H]1CC2CC[NH+]1CC2	NC(=O)[C@@H]1CC2CCN1CC2	mol13999	NC(=O)C1CC2CCN1CC2
7.32	Datawarrior	1	0	NC(=O)C1=C[NH+]2CCC1CC2	NC(=O)C1=CN2CCC1CC2	mol14000	NC(=O)C1=CN2CCC1CC2
5.44	Datawarrior	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
7.56	Datawarrior	0	-1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	[O-]c1ccc2ccnnc2c1	mol1416	Oc1ccc2ccnnc2c1
3.31	Datawarrior	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
7.92	Datawarrior	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
1.4	Datawarrior	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
9.85	Datawarrior	0	-1	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.1	Datawarrior	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
7.95	Datawarrior	0	-1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	[O-]c1ccc2cnncc2c1	mol14002	Oc1ccc2cnncc2c1
3.94	Datawarrior	1	0	[O-]c1ccc2c[nH+][nH+]cc2c1,Oc1ccc2c[nH+]ncc2c1,Oc1ccc2cn[nH+]cc2c1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	mol14002	Oc1ccc2cnncc2c1
4.82	Datawarrior	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
12.09	Datawarrior	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
3.75	Datawarrior	1	0	COc1[nH]c2ccccc2[nH+]1	COc1nc2ccccc2[nH]1	mol14003	COc1nc2ccccc2[nH]1
7.4	Datawarrior	0	-1	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	[O-]c1cccc2nnccc12	mol2476	Oc1cccc2nnccc12
1.92	Datawarrior	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
10.01	Datawarrior	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
2.85	Datawarrior	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
8.61	Datawarrior	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
0.21	Datawarrior	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
11.99	Datawarrior	0	-1	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	[O-]c1nncc2ccccc12	mol2157	Oc1nncc2ccccc12
-2.0	Datawarrior	1	0	Oc1[nH+]ncc2ccccc12,Oc1n[nH+]cc2ccccc12	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	mol2157	Oc1nncc2ccccc12
9.1	Datawarrior	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
-1.37	Datawarrior	1	0	Oc1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2[nH+]1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
12.01	Datawarrior	0	-1	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	[O-]c1nccc2cccnc12	mol1421	Oc1nccc2cccnc12
2.64	Datawarrior	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
10.69	Datawarrior	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.3	Datawarrior	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
9.81	Datawarrior	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.12	Datawarrior	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.27	Datawarrior	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
-0.35	Datawarrior	1	0	[O-]c1c[nH+][nH+]c2ccccc12,Oc1cn[nH+]c2ccccc12,Oc1c[nH+]nc2ccccc12	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	mol1413	Oc1cnnc2ccccc12
8.15	Datawarrior	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
5.05	Datawarrior	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
10.77	Datawarrior	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.58	Datawarrior	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
5.2	Datawarrior	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
9.97	Datawarrior	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.66	Datawarrior	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
5.15	Datawarrior	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.51	Datawarrior	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.0	Datawarrior	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
5.25	Datawarrior	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
3.92	Datawarrior	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
4.5	Datawarrior	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
7.2	Datawarrior	1	0	c1ccc(C2=[NH+]CCC2)cc1	c1ccc(C2=NCCC2)cc1	mol14005	c1ccc(C2=NCCC2)cc1
6.05	Datawarrior	1	0	C1CCC(C2=[NH+]CCC2)CC1	C1CCC(C2=NCCC2)CC1	mol14006	C1CCC(C2=NCCC2)CC1
9.6	Datawarrior	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol3890	c1ccc(C2CCCN2)cc1
10.8	Datawarrior	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol3879	C1CCC(C2CCCN2)CC1
4.87	Datawarrior	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
5.1	Datawarrior	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.69	Datawarrior	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
4.3	Datawarrior	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
10.7	Datawarrior	1	0	C1CCC([NH+]2CCCC2)CC1	C1CCC(N2CCCC2)CC1	mol3878	C1CCC(N2CCCC2)CC1
6.5	Datawarrior	0	-1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	[S-]c1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.95	Datawarrior	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
6.13	Datawarrior	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.33	Datawarrior	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
-0.44	Datawarrior	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
8.58	Datawarrior	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
0.39	Datawarrior	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
3.54	Datawarrior	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
5.2	Datawarrior	1	0	c1ccc([C@H]2[NH2+]CCS2)cc1	c1ccc([C@H]2NCCS2)cc1	mol14007	c1ccc(C2NCCS2)cc1
8.29	Datawarrior	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.05	Datawarrior	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
10.21	Datawarrior	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
-1.44	Datawarrior	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
10.82	Datawarrior	0	-1	Sc1nccc2ccccc12	[S-]c1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
-1.9	Datawarrior	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.77	Datawarrior	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.92	Datawarrior	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
10.24	Datawarrior	1	0	OC[C@@H]1CC[NH+]2CC[C@H](O)[C@H]12	OC[C@@H]1CCN2CC[C@H](O)[C@H]12	mol14008	OC[C@@H]1CCN2CC[C@H](O)[C@H]12
6.91	Datawarrior	1	0	CC[NH+](C[C@H]1CO1)C[C@H]1CO1	CCN(C[C@H]1CO1)C[C@H]1CO1	mol14009	CCN(CC1CO1)CC1CO1
11.9	Datawarrior	0	-1	O=C1Nc2ccccc2C1=O	O=C1[N-]c2ccccc2C1=O	mol14010	O=C1Nc2ccccc2C1=O
9.91	Datawarrior	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.72	Datawarrior	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
8.44	Datawarrior	0	-1	Cc1cc(O)nc2c1CCO2	Cc1cc([O-])nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
2.42	Datawarrior	1	0	Cc1cc(O)[nH+]c2c1CCO2	Cc1cc(O)nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
8.82	Datawarrior	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.26	Datawarrior	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
4.93	Datawarrior	1	0	c1c[nH+]cc(-c2ccoc2)c1	c1cncc(-c2ccoc2)c1	mol14013	c1cncc(-c2ccoc2)c1
4.62	Datawarrior	1	0	c1c[nH+]cc(-c2ccco2)c1	c1cncc(-c2ccco2)c1	mol14014	c1cncc(-c2ccco2)c1
8.06	Datawarrior	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.3	Datawarrior	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
9.77	Datawarrior	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.02	Datawarrior	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
11.7	Datawarrior	0	-1	CC1=C[C@H]2CC[C@@H](O)[C@H]2N1C	CC1=C[C@H]2CC[C@@H]([O-])[C@H]2N1C	mol14015	CC1=C[C@H]2CC[C@@H](O)[C@H]2N1C
-1.2	Datawarrior	1	0	Oc1[nH+]ccc2ccccc12	Oc1nccc2ccccc12	mol4331	Oc1nccc2ccccc12
9.15	Datawarrior	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.85	Datawarrior	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
8.45	Datawarrior	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.4	Datawarrior	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
5.72	Datawarrior	1	0	c1cc(-c2ccoc2)cc[nH+]1	c1cc(-c2ccoc2)ccn1	mol14017	c1cc(-c2ccoc2)ccn1
5.6	Datawarrior	1	0	c1coc(-c2cc[nH+]cc2)c1	c1coc(-c2ccncc2)c1	mol14018	c1coc(-c2ccncc2)c1
8.85	Datawarrior	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.48	Datawarrior	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
4.65	Datawarrior	1	0	c1ccc(-c2ccoc2)[nH+]c1	c1ccc(-c2ccoc2)nc1	mol14019	c1ccc(-c2ccoc2)nc1
8.68	Datawarrior	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
4.8	Datawarrior	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.18	Datawarrior	1	0	c1ccc(-c2ccco2)[nH+]c1	c1ccc(-c2ccco2)nc1	mol14020	c1ccc(-c2ccco2)nc1
3.7	Datawarrior	1	0	C[C@@H]1[NH2+]OCc2ccccc21	C[C@@H]1NOCc2ccccc21	mol14021	CC1NOCc2ccccc21
3.6	Datawarrior	1	0	C[C@H]1O[NH2+]Cc2ccccc21	C[C@H]1ONCc2ccccc21	mol14022	CC1ONCc2ccccc21
8.88	Datawarrior	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.7	Datawarrior	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.4	Datawarrior	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.66	Datawarrior	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
6.1	Datawarrior	1	0	COc1ccc2c(c1)CC[NH2+]2	COc1ccc2c(c1)CCN2	mol14023	COc1ccc2c(c1)CCN2
8.7	Datawarrior	1	0	COc1ccc([C@H]2C[NH2+]2)cc1	COc1ccc([C@H]2CN2)cc1	mol14024	COc1ccc(C2CN2)cc1
4.64	Datawarrior	1	0	CC1=[NH+]c2ccccc2CO1	CC1=Nc2ccccc2CO1	mol14025	CC1=Nc2ccccc2CO1
8.54	Datawarrior	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.2	Datawarrior	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
1.01	Datawarrior	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol4345	[O-][n+]1ccc2ccccc2c1
0.7	Datawarrior	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol4474	[O-][n+]1cccc2ccccc21
11.74	Datawarrior	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
0.31	Datawarrior	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
11.25	Datawarrior	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.27	Datawarrior	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
4.7	Datawarrior	1	0	Cc1ccc(O)c2[n+]1CCS2	Cc1ccc([O-])c2[n+]1CCS2	mol14026	Cc1ccc(O)c2[n+]1CCS2
6.88	Datawarrior	0	-1	N#Cc1ncnc2nc[nH]c12	N#Cc1ncnc2nc[n-]c12	mol4859	N#Cc1ncnc2nc[nH]c12
4.32	Datawarrior	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
4.61	Datawarrior	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
11.11	Datawarrior	0	-1	Cc1n[nH]c2ncnc(N)c12	Cc1n[n-]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
5.02	Datawarrior	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
4.53	Datawarrior	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
10.55	Datawarrior	0	-1	CNc1ncnc2[nH]ncc12	CNc1ncnc2[n-]ncc12	mol4955	CNc1ncnc2[nH]ncc12
5.41	Datawarrior	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
11.3	Datawarrior	0	-1	Cc1nc(N)c2cn[nH]c2n1	Cc1nc(N)c2cn[n-]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
4.31	Datawarrior	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
10.04	Datawarrior	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
4.78	Datawarrior	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
9.56	Datawarrior	0	-1	CNc1nc2ncncc2[nH]1	CNc1nc2ncncc2[n-]1	mol4900	CNc1nc2ncncc2[nH]1
-0.59	Datawarrior	2	1	Cn1cnc2c(N)[nH+]c[nH+]c21,Cn1cnc2c([NH3+])[nH+]cnc21,Cn1c[nH+]c2c(N)nc[nH+]c21,Cn1c[nH+]c2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])nc[nH+]c21	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
8.2	Datawarrior	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
11.6	Datawarrior	-1	-2	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	Nc1nc([S-])c2[n-]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
9.3	Datawarrior	-1	-2	[O-]c1nc([O-])c2[nH][nH+]nc2n1,Oc1nc(O)c2[n-]nnc2n1,[O-]c1nc(O)nc2nn[nH]c12,[O-]c1nc(O)c2[nH]nnc2n1,[O-]c1nc([O-])c2[nH]n[nH+]c2n1	[O-]c1nc([O-])c2[nH]nnc2n1,[O-]c1nc(O)nc2nn[n-]c12,[O-]c1nc(O)c2[n-]nnc2n1	mol14029	Oc1nc(O)c2[nH]nnc2n1
4.2	Datawarrior	0	-1	[O-]c1nc(O)nc2[nH+]n[nH]c12,[O-]c1nc(O)c2[nH]n[nH+]c2n1,[O-]c1nc([O-])c2[nH][nH+][nH+]c2n1,[O-]c1nc(O)nc2n[nH+][nH]c12,Oc1nc(O)c2[nH]nnc2n1,[O-]c1nc(O)[nH+]c2nn[nH]c12,[O-]c1nc(O)c2[nH][nH+]nc2n1	[O-]c1nc([O-])c2[nH][nH+]nc2n1,Oc1nc(O)c2[n-]nnc2n1,[O-]c1nc(O)nc2nn[nH]c12,[O-]c1nc(O)c2[nH]nnc2n1,[O-]c1nc([O-])c2[nH]n[nH+]c2n1	mol14029	Oc1nc(O)c2[nH]nnc2n1
9.83	Datawarrior	-1	-2	[O-]Nc1ncnc2nc[nH]c12,ONc1ncnc2nc[n-]c12	[O-]Nc1ncnc2nc[n-]c12	mol4885	ONc1ncnc2nc[nH]c12
3.8	Datawarrior	1	0	[O-]Nc1[nH+]c[nH+]c2nc[nH]c12,[O-]Nc1nc[nH+]c2[nH+]c[nH]c12,O[NH2+]c1ncnc2nc[nH]c12,ONc1[nH+]cnc2nc[nH]c12,ONc1ncnc2[nH+]c[nH]c12,[O-]Nc1[nH+]cnc2[nH+]c[nH]c12,ONc1nc[nH+]c2nc[nH]c12	[O-]Nc1ncnc2[nH+]c[nH]c12,[O-]Nc1[nH+]cnc2nc[nH]c12,ONc1ncnc2nc[nH]c12,[O-]Nc1nc[nH+]c2nc[nH]c12	mol4885	ONc1ncnc2nc[nH]c12
9.39	Datawarrior	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
12.3	Datawarrior	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.3	Datawarrior	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
12.6	Datawarrior	-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	Datawarrior	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
3.25	Datawarrior	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
4.51	Datawarrior	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
8.99	Datawarrior	0	-1	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
2.62	Datawarrior	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.95	Datawarrior	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
4.46	Datawarrior	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
-1.1	Datawarrior	2	1	c1ccc(-c2cc[nH+][nH]2)[nH+]c1	c1ccc(-c2cc[nH+][nH]2)nc1,c1ccc(-c2ccn[nH]2)[nH+]c1	mol14030	c1ccc(-c2ccn[nH]2)nc1
5.46	Datawarrior	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
0.6	Datawarrior	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
8.98	Datawarrior	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
3.18	Datawarrior	1	0	Cc1n[nH]c2c([NH3+])cccc12,Cc1[nH+][nH]c2c(N)cccc12	Cc1n[nH]c2c(N)cccc12	mol14031	Cc1n[nH]c2c(N)cccc12
6.6	Datawarrior	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
3.66	Datawarrior	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
4.85	Datawarrior	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
5.04	Datawarrior	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
4.0	Datawarrior	1	0	Cc1[nH+][nH]c2cc(N)ccc12,Cc1n[nH]c2cc([NH3+])ccc12	Cc1n[nH]c2cc(N)ccc12	mol14032	Cc1n[nH]c2cc(N)ccc12
5.25	Datawarrior	1	0	Cc1[nH+][nH]c2ccc(N)cc12,Cc1n[nH]c2ccc([NH3+])cc12	Cc1n[nH]c2ccc(N)cc12	mol14033	Cc1n[nH]c2ccc(N)cc12
6.84	Datawarrior	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
2.7	Datawarrior	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
3.68	Datawarrior	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
6.29	Datawarrior	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.09	Datawarrior	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
4.6	Datawarrior	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
3.29	Datawarrior	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
6.95	Datawarrior	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
3.12	Datawarrior	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
2.81	Datawarrior	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
5.79	Datawarrior	1	0	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	Cn1cnc2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
2.36	Datawarrior	2	1	Cn1c[nH+]c2cccc([NH3+])c21	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
3.57	Datawarrior	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
12.8	Datawarrior	0	-1	NCc1nc2ccccc2[nH]1	NCc1nc2ccccc2[n-]1	mol4490	NCc1nc2ccccc2[nH]1
8.02	Datawarrior	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.28	Datawarrior	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
8.1	Datawarrior	1	0	Cc1nc2c([NH3+])cccc2[nH]1,Cc1[nH]c2cccc(N)c2[nH+]1	Cc1nc2c(N)cccc2[nH]1	mol4491	Cc1nc2c(N)cccc2[nH]1
12.3	Datawarrior	0	-1	Cc1nc2c(N)cccc2[nH]1	Cc1nc2c(N)cccc2[n-]1	mol4491	Cc1nc2c(N)cccc2[nH]1
4.8	Datawarrior	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
1.07	Datawarrior	1	0	c1ccc(-n2ccc[nH+]2)nc1,c1ccc(-n2cccn2)[nH+]c1	c1ccc(-n2cccn2)nc1	mol14034	c1ccc(-n2cccn2)nc1
-4.8	Datawarrior	2	1	c1ccc(-n2ccc[nH+]2)[nH+]c1	c1ccc(-n2ccc[nH+]2)nc1,c1ccc(-n2cccn2)[nH+]c1	mol14034	c1ccc(-n2cccn2)nc1
5.79	Datawarrior	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
3.93	Datawarrior	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
8.78	Datawarrior	0	-1	[O-]/N=C1\CCCc2no[nH+]c21,O/N=C1\CCCc2nonc21,[O-]/N=C1\CCCc2[nH+]onc21	[O-]/N=C1\CCCc2nonc21	mol14035	O/N=C1\CCCc2nonc21
5.0	Datawarrior	1	0	[NH3+]c1ccc2[nH]c(=O)[nH]c2c1	Nc1ccc2[nH]c(=O)[nH]c2c1	mol14036	Nc1ccc2[nH]c(=O)[nH]c2c1
8.78	Datawarrior	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
11.05	Datawarrior	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
8.95	Datawarrior	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
3.9	Datawarrior	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
4.18	Datawarrior	0	-1	[O-]n1n[nH+]c2cc(Cl)ccc21,On1nnc2cc(Cl)ccc21	[O-]n1nnc2cc(Cl)ccc21	mol14038	On1nnc2cc(Cl)ccc21
4.15	Datawarrior	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
3.97	Datawarrior	0	-1	[O-]n1n[nH+]c2ccc(Br)cc21,On1nnc2ccc(Br)cc21	[O-]n1nnc2ccc(Br)cc21	mol14040	On1nnc2ccc(Br)cc21
4.68	Datawarrior	0	-1	CC(=O)C(=O)CC(=O)C(C)=O	[CH2-]C(=O)C(=O)CC(=O)C(C)=O,CC(=O)C(=O)[CH-]C(=O)C(C)=O	mol14041	CC(=O)C(=O)CC(=O)C(C)=O
4.36	Datawarrior	0	-1	CC(C)(C)OOCCC(=O)O	CC(C)(C)OOCCC(=O)[O-]	mol14042	CC(C)(C)OOCCC(=O)O
1.67	Datawarrior	0	-1	CCC#CC#CC#CC(=O)O	CCC#CC#CC#CC(=O)[O-]	mol14043	CCC#CC#CC#CC(=O)O
4.7	Datawarrior	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
9.2	Datawarrior	0	-1	CCCCCC(=O)CC(C)=O	CCCC[CH-]C(=O)CC(C)=O,CCCCCC(=O)[CH-]C(C)=O,[CH2-]C(=O)CC(=O)CCCCC	mol10924	CCCCCC(=O)CC(C)=O
9.86	Datawarrior	0	-1	CC(C)C(=O)CC(=O)C(C)C	CC(C)C(=O)[CH-]C(=O)C(C)C,C[C-](C)C(=O)CC(=O)C(C)C	mol10923	CC(C)C(=O)CC(=O)C(C)C
4.97	Datawarrior	0	-1	C[Si](C)(CCl)CCCC(=O)O	C[Si](C)(CCl)CCCC(=O)[O-]	mol14045	C[Si](C)(CCl)CCCC(=O)O
5.32	Datawarrior	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
6.65	Datawarrior	0	-1	CCCC[As](=O)(O)CCCC	CCCC[As](=O)([O-])CCCC	mol14047	CCCC[As](=O)(O)CCCC
3.22	Datawarrior	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
3.25	Datawarrior	0	-1	CC(C)CP(=O)(O)CC(C)C	CC(C)CP(=O)([O-])CC(C)C	mol10724	CC(C)CP(=O)(O)CC(C)C
4.24	Datawarrior	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
5.02	Datawarrior	0	-1	CC[Si](C)(C)CCCC(=O)O	CC[Si](C)(C)CCCC(=O)[O-]	mol14049	CC[Si](C)(C)CCCC(=O)O
4.96	Datawarrior	0	-1	C[Si](C)(C)CCCCC(=O)O	C[Si](C)(C)CCCCC(=O)[O-]	mol14050	C[Si](C)(C)CCCCC(=O)O
12.74	Datawarrior	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
5.79	Datawarrior	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
10.08	Datawarrior	1	0	CC[NH+](CC)CCCCC#N	CCN(CC)CCCCC#N	mol914	CCN(CC)CCCCC#N
10.04	Datawarrior	1	0	C=CCNCCC[NH2+]CC=C	C=CCNCCCNCC=C	mol14053	C=CCNCCCNCC=C
8.18	Datawarrior	2	1	C=CC[NH2+]CCC[NH2+]CC=C	C=CCNCCC[NH2+]CC=C	mol14053	C=CCNCCCNCC=C
2.95	Datawarrior	1	0	[NH3+]CCCCCCNC(=S)S	[NH3+]CCCCCCNC(=S)[S-],NCCCCCCNC(=S)S	mol14054	NCCCCCCNC(=S)S
9.1	Datawarrior	1	0	CN(C)CCSCC[NH+](C)C	CN(C)CCSCCN(C)C	mol14055	CN(C)CCSCCN(C)C
8.0	Datawarrior	2	1	C[NH+](C)CCSCC[NH+](C)C	CN(C)CCSCC[NH+](C)C	mol14055	CN(C)CCSCCN(C)C
8.24	Datawarrior	0	-1	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol14057	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]
5.45	Datawarrior	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.4	Datawarrior	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
9.23	Datawarrior	1	0	C=CC(=O)NCCC[NH+](C)C	C=CC(=O)NCCCN(C)C	mol14058	C=CC(=O)NCCCN(C)C
8.54	Datawarrior	1	0	C=C(C)C(=O)NCC[NH+](C)C	C=C(C)C(=O)NCCN(C)C	mol14059	C=C(C)C(=O)NCCN(C)C
8.78	Datawarrior	1	0	CC[NH2+]CC(=O)N(CC)CC	CCNCC(=O)N(CC)CC	mol5350	CCNCC(=O)N(CC)CC
9.8	Datawarrior	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.21	Datawarrior	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
10.3	Datawarrior	2	1	C[Si](C)(C[NH3+])O[Si](C)(C)C[NH3+]	C[Si](C)(CN)O[Si](C)(C)C[NH3+]	mol14060	C[Si](C)(CN)O[Si](C)(C)CN
7.92	Datawarrior	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
10.64	Datawarrior	1	0	CCCCCCCCCC[NH3+]	CCCCCCCCCCN	mol949	CCCCCCCCCCN
11.18	Datawarrior	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
10.9	Datawarrior	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
11.3	Datawarrior	1	0	C=CC(C)(C)[NH+](C)C(C)(C)C	C=CC(C)(C)N(C)C(C)(C)C	mol14062	C=CC(C)(C)N(C)C(C)(C)C
11.9	Datawarrior	1	0	CCC(C)(C)[NH+](C)C(C)(C)C	CCC(C)(C)N(C)C(C)(C)C	mol14063	CCC(C)(C)N(C)C(C)(C)C
9.3	Datawarrior	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C	C#CC(C)(C)N(C)C(C)(C)C	mol14064	C#CC(C)(C)N(C)C(C)(C)C
11.3	Datawarrior	1	0	C=C[C@](C)(CC)[NH+](C)C(C)C	C=C[C@](C)(CC)N(C)C(C)C	mol14065	C=CC(C)(CC)N(C)C(C)C
10.1	Datawarrior	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
10.8	Datawarrior	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
11.6	Datawarrior	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
8.2	Datawarrior	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
9.0	Datawarrior	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
6.45	Datawarrior	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
11.0	Datawarrior	1	0	C[Si](C)(C)C[NH2+]C[Si](C)(C)C	C[Si](C)(C)CNC[Si](C)(C)C	mol2362	C[Si](C)(C)CNC[Si](C)(C)C
6.63	Datawarrior	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
9.32	Datawarrior	1	0	CC[NH+](CC)CCSC(C)C	CCN(CC)CCSC(C)C	mol14067	CCN(CC)CCSC(C)C
8.83	Datawarrior	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
7.2	Datawarrior	0	-1	CCOC(=O)C(=NO)C(C)=O	CCOC(=O)C(=N[O-])C(C)=O	mol14069	CCOC(=O)C(=NO)C(C)=O
8.31	Datawarrior	1	0	CCCC(=O)OCC[NH+](C)C	CCCC(=O)OCCN(C)C	mol1463	CCCC(=O)OCCN(C)C
8.26	Datawarrior	1	0	CCC(=O)O[C@H](C)C[NH+](C)C	CCC(=O)O[C@H](C)CN(C)C	mol5885	CCC(=O)OC(C)CN(C)C
9.15	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]CC	C=C(C)C(=O)OCCNCC	mol14070	C=C(C)C(=O)OCCNCC
8.06	Datawarrior	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
9.1	Datawarrior	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
8.9	Datawarrior	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
8.9	Datawarrior	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
9.19	Datawarrior	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
10.37	Datawarrior	1	0	CCOC(=O)CCCCC[NH3+]	CCOC(=O)CCCCCN	mol237	CCOC(=O)CCCCCN
7.63	Datawarrior	1	0	CCOC(=O)[C@H]([NH3+])CC(C)C	CCOC(=O)[C@H](N)CC(C)C	mol14073	CCOC(=O)C(N)CC(C)C
10.97	Datawarrior	0	-1	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	NCCCCCCCC(=O)[O-]	mol14074	NCCCCCCCC(=O)O
4.5	Datawarrior	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
8.26	Datawarrior	0	-1	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.05	Datawarrior	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
9.25	Datawarrior	0	-1	CCCCOC(=S)NC(C)=O	CCCCOC(=S)[N-]C(C)=O	mol14076	CCCCOC(=S)NC(C)=O
9.49	Datawarrior	1	0	C[NH+](C)CCC(=O)C(C)(C)C	CN(C)CCC(=O)C(C)(C)C	mol14077	CN(C)CCC(=O)C(C)(C)C
10.1	Datawarrior	1	0	CC[NH+](CC)CCCC(C)=O	CCN(CC)CCCC(C)=O	mol14078	CCN(CC)CCCC(C)=O
8.32	Datawarrior	1	0	CCCC(=O)SCC[NH+](C)C	CCCC(=O)SCCN(C)C	mol1464	CCCC(=O)SCCN(C)C
3.42	Datawarrior	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
3.8	Datawarrior	1	0	C[N+](C)(C)C[C@H](O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)[O-]	mol10380	C[N+](C)(C)CC(O)CC(=O)O
4.55	Datawarrior	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
10.4	Datawarrior	1	0	CCCCNC(C)=N[NH+](C)C,CCCCNC(C)=[NH+]N(C)C	CCCCNC(C)=NN(C)C	mol14080	CCCCNC(C)=NN(C)C
10.4	Datawarrior	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
9.59	Datawarrior	1	0	CN(C)CC[NH2+]CCN(C)C,CN(C)CCNCC[NH+](C)C	CN(C)CCNCCN(C)C	mol14082	CN(C)CCNCCN(C)C
3.84	Datawarrior	3	2	C[NH+](C)CC[NH2+]CC[NH+](C)C	CN(C)CC[NH2+]CC[NH+](C)C,C[NH+](C)CCNCC[NH+](C)C	mol14082	CN(C)CCNCCN(C)C
8.96	Datawarrior	1	0	CN(C)CC[NH2+]CCN(C)C,CN(C)CCNCC[NH+](C)C	CN(C)CCNCCN(C)C	mol14082	CN(C)CCNCCN(C)C
3.45	Datawarrior	0	-1	N#CCCC([N+](=O)[O-])[N+](=O)[O-]	N#CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9175	N#CCCC([N+](=O)[O-])[N+](=O)[O-]
5.05	Datawarrior	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
10.6	Datawarrior	-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
8.4	Datawarrior	0	-1	CC(=N[O-])C(CN(C)C)=[NH+]O,CC(=N[O-])C(C[NH+](C)C)=NO,CC(=NO)C(C[NH+](C)C)=N[O-],CC(=[NH+]O)C(CN(C)C)=N[O-],CC(=NO)C(CN(C)C)=NO	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-]	mol9821	CC(=NO)C(CN(C)C)=NO
12.5	Datawarrior	-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
8.17	Datawarrior	1	0	C[NH+](C)CCNC(=O)/C=N/O,CN(C)CCNC(=O)/C=[NH+]/O	CN(C)CCNC(=O)/C=N/O,C[NH+](C)CCNC(=O)/C=N/[O-]	mol14084	CN(C)CCNC(=O)/C=N/O
9.43	Datawarrior	0	-1	CN(C)CCNC(=O)/C=N/O,C[NH+](C)CCNC(=O)/C=N/[O-]	CN(C)CCNC(=O)/C=N/[O-]	mol14084	CN(C)CCNC(=O)/C=N/O
8.61	Datawarrior	1	0	C[NH2+]CCCNC(=O)/C=N/O,CNCCCNC(=O)/C=[NH+]/O	CNCCCNC(=O)/C=N/O,C[NH2+]CCCNC(=O)/C=N/[O-]	mol14085	CNCCCNC(=O)/C=N/O
10.63	Datawarrior	0	-1	CNCCCNC(=O)/C=N/O,C[NH2+]CCCNC(=O)/C=N/[O-]	CNCCCNC(=O)/C=N/[O-]	mol14085	CNCCCNC(=O)/C=N/O
7.5	Datawarrior	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
9.6	Datawarrior	1	0	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	CCCCNCCC(N)=NO,CCCC[NH2+]CCC(N)=N[O-]	mol5909	CCCCNCCC(N)=NO
3.75	Datawarrior	2	1	CCCC[NH2+]CCC(N)=[NH+]O	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	mol5909	CCCCNCCC(N)=NO
5.19	Datawarrior	1	0	C1CCC2(CC1)N1CCC[NH+]12	C1CCC2(CC1)N1CCCN12	mol14086	C1CCC2(CC1)N1CCCN12
8.2	Datawarrior	1	0	C[NH+]1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3	CN1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3	mol14088	CN1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3
2.75	Datawarrior	0	-1	Fc1cc(F)c(F)c(S)c1F	Fc1cc(F)c(F)c([S-])c1F	mol14089	Fc1cc(F)c(F)c(S)c1F
4.24	Datawarrior	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
5.52	Datawarrior	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
3.24	Datawarrior	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
6.08	Datawarrior	-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
1.94	Datawarrior	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
3.34	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)S1	O=C(O)[C@@H]1CC[C@H](C(=O)[O-])S1	mol14093	O=C(O)[C@@H]1CC[C@H](C(=O)O)S1
3.3	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)S1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])S1	mol14094	O=C(O)[C@@H]1CC[C@@H](C(=O)O)S1
3.55	Datawarrior	-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
4.55	Datawarrior	-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
3.46	Datawarrior	-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	mol14095	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se]1
4.35	Datawarrior	-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	mol14095	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se]1
3.88	Datawarrior	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
4.4	Datawarrior	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.59	Datawarrior	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.91	Datawarrior	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
2.26	Datawarrior	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
4.4	Datawarrior	0	-1	""	""	mol14097	O=C(O)C1=C/C=C/C=C\C=C1
4.3	Datawarrior	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.41	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
3.79	Datawarrior	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.73	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.97	Datawarrior	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.23	Datawarrior	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
4.88	Datawarrior	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
4.18	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
10.23	Datawarrior	0	-1	CCCOc1ccc(O)cc1	CCCOc1ccc([O-])cc1	mol14099	CCCOc1ccc(O)cc1
12.64	Datawarrior	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
5.6	Datawarrior	0	-1	CC1C(=O)CC(C)(C)CC1=O	CC1C(=O)[CH-]C(C)(C)CC1=O,C[C-]1C(=O)CC(C)(C)CC1=O	mol14101	CC1C(=O)CC(C)(C)CC1=O
2.74	Datawarrior	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
3.52	Datawarrior	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.89	Datawarrior	0	-1	CSc1ccccc1C(=O)O	CSc1ccccc1C(=O)[O-]	mol14103	CSc1ccccc1C(=O)O
3.75	Datawarrior	0	-1	O=C(O)C[Se]c1ccccc1	O=C([O-])C[Se]c1ccccc1	mol10604	O=C(O)C[Se]c1ccccc1
3.0	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1Cl	Cc1cccc(C(=O)[O-])c1Cl	mol10524	Cc1cccc(C(=O)O)c1Cl
2.92	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1I	Cc1cccc(C(=O)[O-])c1I	mol10544	Cc1cccc(C(=O)O)c1I
2.9	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1Br	Cc1cccc(C(=O)[O-])c1Br	mol10533	Cc1cccc(C(=O)O)c1Br
3.1	Datawarrior	0	-1	CC1(C)CC(=O)C(Br)C(=O)C1	CC1(C)[CH-]C(=O)C(Br)C(=O)C1,CC1(C)CC(=O)[C-](Br)C(=O)C1	mol14104	CC1(C)CC(=O)C(Br)C(=O)C1
6.41	Datawarrior	0	-1	Cc1ccc(=O)c(O)c(Br)c1	Cc1ccc(=O)c([O-])c(Br)c1	mol10541	Cc1ccc(=O)c(O)c(Br)c1
6.3	Datawarrior	0	-1	Cc1ccc(Br)c(O)c(=O)c1	Cc1ccc(Br)c([O-])c(=O)c1	mol10542	Cc1ccc(Br)c(O)c(=O)c1
8.55	Datawarrior	0	-1	CC(=O)CC(=O)c1ccc[se]1	CC(=O)[CH-]C(=O)c1ccc[se]1,[CH2-]C(=O)CC(=O)c1ccc[se]1	mol10605	CC(=O)CC(=O)c1ccc[se]1
3.64	Datawarrior	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
2.45	Datawarrior	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
1.89	Datawarrior	0	-1	O=[S@](O)CCc1ccccc1	O=[S@]([O-])CCc1ccccc1	mol10660	O=S(O)CCc1ccccc1
4.54	Datawarrior	0	-1	O=C(O)CCCc1cccs1	O=C([O-])CCCc1cccs1	mol14107	O=C(O)CCCc1cccs1
4.23	Datawarrior	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.13	Datawarrior	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
3.63	Datawarrior	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
3.75	Datawarrior	0	-1	Cc1cc(Cl)ccc1C(=O)O	Cc1cc(Cl)ccc1C(=O)[O-]	mol10531	Cc1cc(Cl)ccc1C(=O)O
2.59	Datawarrior	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
4.06	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.07	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
3.43	Datawarrior	0	-1	Cc1c(Cl)cccc1C(=O)O	Cc1c(Cl)cccc1C(=O)[O-]	mol10528	Cc1c(Cl)cccc1C(=O)O
3.62	Datawarrior	0	-1	Cc1ccc(I)cc1C(=O)O	Cc1ccc(I)cc1C(=O)[O-]	mol10549	Cc1ccc(I)cc1C(=O)O
3.79	Datawarrior	0	-1	Cc1cc(I)ccc1C(=O)O	Cc1cc(I)ccc1C(=O)[O-]	mol10550	Cc1cc(I)ccc1C(=O)O
2.7	Datawarrior	0	-1	Cc1cccc(I)c1C(=O)O	Cc1cccc(I)c1C(=O)[O-]	mol10547	Cc1cccc(I)c1C(=O)O
3.26	Datawarrior	0	-1	Cc1c(I)cccc1C(=O)O	Cc1c(I)cccc1C(=O)[O-]	mol10548	Cc1c(I)cccc1C(=O)O
3.58	Datawarrior	0	-1	Cc1ccc(Br)cc1C(=O)O	Cc1ccc(Br)cc1C(=O)[O-]	mol10539	Cc1ccc(Br)cc1C(=O)O
3.77	Datawarrior	0	-1	Cc1cc(Br)ccc1C(=O)O	Cc1cc(Br)ccc1C(=O)[O-]	mol2574	Cc1cc(Br)ccc1C(=O)O
2.71	Datawarrior	0	-1	Cc1cccc(Br)c1C(=O)O	Cc1cccc(Br)c1C(=O)[O-]	mol10536	Cc1cccc(Br)c1C(=O)O
6.6	Datawarrior	0	-1	Cc1cc(=O)c(O)ccc1Br	Cc1cc(=O)c([O-])ccc1Br	mol10543	Cc1cc(=O)c(O)ccc1Br
3.96	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
4.03	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
3.36	Datawarrior	0	-1	Cc1c(Br)cccc1C(=O)O	Cc1c(Br)cccc1C(=O)[O-]	mol10537	Cc1c(Br)cccc1C(=O)O
8.88	Datawarrior	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
6.3	Datawarrior	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
3.27	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(Cl)c1	Cc1ccc(C(=O)[O-])c(Cl)c1	mol10525	Cc1ccc(C(=O)O)c(Cl)c1
3.12	Datawarrior	0	-1	Cc1ccc(Cl)c(C(=O)O)c1	Cc1ccc(Cl)c(C(=O)[O-])c1	mol10526	Cc1ccc(Cl)c(C(=O)O)c1
3.2	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(I)c1	Cc1ccc(C(=O)[O-])c(I)c1	mol10545	Cc1ccc(C(=O)O)c(I)c1
2.95	Datawarrior	0	-1	Cc1ccc(I)c(C(=O)O)c1	Cc1ccc(I)c(C(=O)[O-])c1	mol10546	Cc1ccc(I)c(C(=O)O)c1
3.09	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.0	Datawarrior	0	-1	Cc1ccc(Br)c(C(=O)O)c1	Cc1ccc(Br)c(C(=O)[O-])c1	mol10535	Cc1ccc(Br)c(C(=O)O)c1
10.31	Datawarrior	0	-1	Cc1cc(O)ccc1C(C)C	Cc1cc([O-])ccc1C(C)C	mol11250	Cc1cc(O)ccc1C(C)C
10.27	Datawarrior	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.73	Datawarrior	0	-1	Cc1ccc(O)c(C(C)C)c1	Cc1ccc([O-])c(C(C)C)c1	mol11247	Cc1ccc(O)c(C(C)C)c1
11.95	Datawarrior	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
10.35	Datawarrior	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.85	Datawarrior	0	-1	Cc1cccc(C(C)C)c1O	Cc1cccc(C(C)C)c1[O-]	mol11248	Cc1cccc(C(C)C)c1O
10.56	Datawarrior	0	-1	Cc1cc(C(C)C)ccc1O	Cc1cc(C(C)C)ccc1[O-]	mol11249	Cc1cc(C(C)C)ccc1O
9.6	Datawarrior	0	-1	CCc1cc(O)cc(C)c1Cl	CCc1cc([O-])cc(C)c1Cl	mol14113	CCc1cc(O)cc(C)c1Cl
7.6	Datawarrior	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
8.01	Datawarrior	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
9.77	Datawarrior	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
4.2	Datawarrior	0	-1	CC1(C)C(=O)CC(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)CC1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
9.73	Datawarrior	-1	-2	CC1(C)C(=O)[CH-]C(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)[CH-]C1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
7.8	Datawarrior	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
7.24	Datawarrior	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
7.75	Datawarrior	0	-1	COc1ccc(O)c(=O)cc1	COc1ccc([O-])c(=O)cc1	mol10412	COc1ccc(O)c(=O)cc1
8.0	Datawarrior	0	-1	COc1ccccc(=O)c1O	COc1ccccc(=O)c1[O-]	mol10410	COc1ccccc(=O)c1O
4.06	Datawarrior	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.32	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
3.15	Datawarrior	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
4.04	Datawarrior	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
1.22	Datawarrior	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
3.34	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.41	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
6.39	Datawarrior	-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
8.34	Datawarrior	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
4.68	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
4.18	Datawarrior	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
4.56	Datawarrior	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
3.84	Datawarrior	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.92	Datawarrior	0	-1	Cc1ccc(O)cc1C(=O)O	Cc1ccc(O)cc1C(=O)[O-],Cc1ccc([O-])cc1C(=O)O	mol10407	Cc1ccc(O)cc1C(=O)O
4.71	Datawarrior	0	-1	Cc1cc(O)ccc1C(=O)O	Cc1cc([O-])ccc1C(=O)O,Cc1cc(O)ccc1C(=O)[O-]	mol10408	Cc1cc(O)ccc1C(=O)O
4.05	Datawarrior	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
3.35	Datawarrior	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.01	Datawarrior	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
13.96	Datawarrior	-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
3.02	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.36	Datawarrior	-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
3.11	Datawarrior	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
13.76	Datawarrior	-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
5.3	Datawarrior	0	-1	CC[C@H]1C(=O)C=C(C)OC1=O	[CH2-]C1=CC(=O)[C@H](CC)C(=O)O1,CC[c-]1c(=O)cc(C)oc1=O	mol14121	CCC1C(=O)C=C(C)OC1=O
4.45	Datawarrior	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
3.83	Datawarrior	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
4.5	Datawarrior	0	-1	COCC1=C(C(=O)O)CCC1	COCC1=C(C(=O)[O-])CCC1	mol14122	COCC1=C(C(=O)O)CCC1
10.3	Datawarrior	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
3.2	Datawarrior	0	-1	O=C(O)c1cccc(=O)cc1	O=C([O-])c1cccc(=O)cc1	mol14123	O=C(O)c1cccc(=O)cc1
9.66	Datawarrior	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
7.91	Datawarrior	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
10.09	Datawarrior	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
9.79	Datawarrior	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
3.73	Datawarrior	0	-1	O=C(O)c1cccccc1=O	O=C([O-])c1cccccc1=O	mol10390	O=C(O)c1cccccc1=O
10.68	Datawarrior	0	-1	CCOC(=O)[C@H]1CCCC1=O	CCOC(=O)[C@H]1CC[CH-]C1=O,CCOC(=O)[C-]1CCCC1=O	mol14128	CCOC(=O)C1CCCC1=O
7.38	Datawarrior	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
8.89	Datawarrior	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
7.83	Datawarrior	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
3.0	Datawarrior	0	-1	CC(=O)c1ccc(C(=O)O)s1	CC(=O)c1ccc(C(=O)[O-])s1	mol14135	CC(=O)c1ccc(C(=O)O)s1
3.45	Datawarrior	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
2.85	Datawarrior	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
8.4	Datawarrior	0	-1	N[C@@H](Cc1n[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH]n1)C(=O)O,[NH3+][C@@H](Cc1nc[nH]n1)C(=O)[O-]	N[C@@H](Cc1nc[nH]n1)C(=O)[O-],N[C@@H](Cc1nc[n-]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
10.7	Datawarrior	-1	-2	N[C@@H](Cc1nc[nH]n1)C(=O)[O-],N[C@@H](Cc1nc[n-]n1)C(=O)O	N[C@@H](Cc1nc[n-]n1)C(=O)[O-]	mol14138	NC(Cc1nc[nH]n1)C(=O)O
2.1	Datawarrior	2	1	[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)O,[NH3+][C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH][nH+]1)C(=O)O,N[C@@H](Cc1n[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1nc[nH]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
7.8	Datawarrior	0	-1	CNc1nnc(S(N)(=O)=O)s1	CNc1nnc(S([NH-])(=O)=O)s1	mol14139	CNc1nnc(S(N)(=O)=O)s1
7.64	Datawarrior	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
5.78	Datawarrior	2	1	NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
6.2	Datawarrior	1	0	COc1cc(C)nc(N[NH3+])n1,COc1cc(C)[nH+]c(NN)n1,COc1cc(C)nc([NH2+]N)n1,COc1cc(C)nc(NN)[nH+]1	COc1cc(C)nc(NN)n1	mol4197	COc1cc(C)nc(NN)n1
1.78	Datawarrior	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
4.5	Datawarrior	1	0	N#CCC[NH2+]c1ccccc1	N#CCCNc1ccccc1	mol6013	N#CCCNc1ccccc1
6.7	Datawarrior	1	0	N#CC[C@H]([NH3+])c1ccccc1	N#CC[C@H](N)c1ccccc1	mol6265	N#CCC(N)c1ccccc1
9.77	Datawarrior	1	0	Cc1cc(C)c(C[NH3+])cc1N,Cc1cc(C)c(CN)cc1[NH3+]	Cc1cc(C)c(CN)cc1N	mol14140	Cc1cc(C)c(CN)cc1N
4.57	Datawarrior	2	1	Cc1cc(C)c(C[NH3+])cc1[NH3+]	Cc1cc(C)c(C[NH3+])cc1N,Cc1cc(C)c(CN)cc1[NH3+]	mol14140	Cc1cc(C)c(CN)cc1N
10.18	Datawarrior	1	0	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	NCCCCc1ccncc1	mol14141	NCCCCc1ccncc1
5.81	Datawarrior	2	1	[NH3+]CCCCc1cc[nH+]cc1	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	mol14141	NCCCCc1ccncc1
10.16	Datawarrior	1	0	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	NCCCCc1cccnc1	mol14142	NCCCCc1cccnc1
5.52	Datawarrior	2	1	[NH3+]CCCCc1ccc[nH+]c1	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	mol14142	NCCCCc1cccnc1
10.3	Datawarrior	1	0	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	NCCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.56	Datawarrior	2	1	[NH3+]CCCCc1cccc[nH+]1	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.17	Datawarrior	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
3.7	Datawarrior	1	0	CCCCCc1ccc[nH+]n1,CCCCCc1cccn[nH+]1	CCCCCc1cccnn1	mol4046	CCCCCc1cccnn1
7.2	Datawarrior	1	0	[NH3+]NCCCc1ccccc1,N[NH2+]CCCc1ccccc1	NNCCCc1ccccc1	mol14145	NNCCCc1ccccc1
9.0	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1	CN(C)/C=N/c1ccccc1	mol14146	CN(C)/C=N/c1ccccc1
7.2	Datawarrior	1	0	CCCCCCn1cc[nH+]c1	CCCCCCn1ccnc1	mol14147	CCCCCCn1ccnc1
2.97	Datawarrior	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
9.41	Datawarrior	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.48	Datawarrior	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
12.0	Datawarrior	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
12.3	Datawarrior	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
12.35	Datawarrior	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
0.86	Datawarrior	1	0	NC(=[SH+])NCc1ccccc1	NC(=S)NCc1ccccc1	mol14151	NC(=S)NCc1ccccc1
7.14	Datawarrior	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
8.49	Datawarrior	-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
4.27	Datawarrior	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
8.98	Datawarrior	0	-1	CC(=O)c1cc(C(C)=O)[nH]n1	CC(=O)c1cc(C(C)=O)[n-]n1	mol14154	CC(=O)c1cc(C(C)=O)[nH]n1
9.12	Datawarrior	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
10.7	Datawarrior	0	-1	[O-]N=C1CCCCC/C1=[NH+]\O,ON=C1CCCCC/C1=N\O	[O-]N=C1CCCCC/C1=N\O	mol14158	ON=C1CCCCC/C1=N\O
12.3	Datawarrior	-1	-2	[O-]N=C1CCCCC/C1=N\O	[O-]N=C1CCCCC/C1=N\[O-]	mol14158	ON=C1CCCCC/C1=N\O
4.9	Datawarrior	1	0	O=N/C(=[NH+]/O)c1ccccc1	O=N/C(=N/O)c1ccccc1	mol14159	O=N/C(=N/O)c1ccccc1
3.8	Datawarrior	1	0	ONC(=[NH+]O)c1ccccc1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
10.7	Datawarrior	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
8.28	Datawarrior	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
6.97	Datawarrior	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
1.97	Datawarrior	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
8.5	Datawarrior	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.59	Datawarrior	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
3.0	Datawarrior	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
1.64	Datawarrior	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
4.88	Datawarrior	0	-1	Cc1ccc(N[N+](=O)[O-])cc1	Cc1ccc([N-][N+](=O)[O-])cc1	mol14162	Cc1ccc(N[N+](=O)[O-])cc1
7.62	Datawarrior	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
4.26	Datawarrior	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
3.04	Datawarrior	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
10.6	Datawarrior	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.11	Datawarrior	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
2.87	Datawarrior	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
1.0	Datawarrior	1	0	NS(=O)(=O)c1ccccc1[NH3+],Nc1ccccc1S([NH3+])(=O)=O	Nc1ccccc1S(N)(=O)=O	mol3374	Nc1ccccc1S(N)(=O)=O
-0.3	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])c(F)c1	Nc1ccc([N+](=O)[O-])c(F)c1	mol14165	Nc1ccc([N+](=O)[O-])c(F)c1
-0.88	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
6.8	Datawarrior	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
3.52	Datawarrior	1	0	CC(=O)N(C)c1ccc[nH+]c1	CC(=O)N(C)c1cccnc1	mol3748	CC(=O)N(C)c1cccnc1
5.21	Datawarrior	1	0	NC(=O)CCc1ccc[nH+]c1	NC(=O)CCc1cccnc1	mol14166	NC(=O)CCc1cccnc1
10.5	Datawarrior	0	-1	C=CCc1c(C)[nH+]n(C)c1[O-],C=CCc1c(C)nn(C)c1O	C=CCc1c(C)nn(C)c1[O-]	mol14167	C=CCc1c(C)nn(C)c1O
4.62	Datawarrior	1	0	CC(=O)N(C)c1cc[nH+]cc1	CC(=O)N(C)c1ccncc1	mol3749	CC(=O)N(C)c1ccncc1
4.46	Datawarrior	1	0	CC(=O)Nc1ccc([NH3+])cc1	CC(=O)Nc1ccc(N)cc1	mol14168	CC(=O)Nc1ccc(N)cc1
5.58	Datawarrior	1	0	NC(=O)CCc1cc[nH+]cc1	NC(=O)CCc1ccncc1	mol14169	NC(=O)CCc1ccncc1
2.01	Datawarrior	1	0	CC(=O)N(C)c1cccc[nH+]1	CC(=O)N(C)c1ccccn1	mol1276	CC(=O)N(C)c1ccccn1
5.09	Datawarrior	1	0	NC(=O)CCc1cccc[nH+]1	NC(=O)CCc1ccccn1	mol14170	NC(=O)CCc1ccccn1
8.12	Datawarrior	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
2.4	Datawarrior	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
8.6	Datawarrior	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
7.12	Datawarrior	1	0	CC(=O)/[NH+]=c1\ccccn1C	CC(=O)/N=c1\ccccn1C	mol14174	CC(=O)/N=c1\ccccn1C
8.32	Datawarrior	0	-1	C[C@@H](/N=N/O)c1ccccc1	C[C@@H](/N=N/[O-])c1ccccc1	mol14175	CC(/N=N/O)c1ccccc1
5.32	Datawarrior	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.14	Datawarrior	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
4.03	Datawarrior	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
9.77	Datawarrior	1	0	COc1ccc([NH3+])cc1CN,COc1ccc(N)cc1C[NH3+]	COc1ccc(N)cc1CN	mol14176	COc1ccc(N)cc1CN
5.24	Datawarrior	2	1	COc1ccc([NH3+])cc1C[NH3+]	COc1ccc([NH3+])cc1CN,COc1ccc(N)cc1C[NH3+]	mol14176	COc1ccc(N)cc1CN
9.77	Datawarrior	1	0	COc1ccc(C[NH3+])cc1N,COc1ccc(CN)cc1[NH3+]	COc1ccc(CN)cc1N	mol14177	COc1ccc(CN)cc1N
4.16	Datawarrior	2	1	COc1ccc(C[NH3+])cc1[NH3+]	COc1ccc(C[NH3+])cc1N,COc1ccc(CN)cc1[NH3+]	mol14177	COc1ccc(CN)cc1N
10.5	Datawarrior	0	-1	CCCc1c(C)[nH]n(C)c1=O	CCCc1c(C)[n-]n(C)c1=O	mol14178	CCCc1c(C)[nH]n(C)c1=O
4.37	Datawarrior	1	0	Cc1cc(N(C)C)cc[n+]1O,Cc1cc([NH+](C)C)cc[n+]1[O-]	Cc1cc(N(C)C)cc[n+]1[O-]	mol14181	Cc1cc(N(C)C)cc[n+]1O
-0.61	Datawarrior	1	0	Cc1cc(C#N)cc(C)[n+]1O	Cc1cc(C#N)cc(C)[n+]1[O-]	mol14182	Cc1cc(C#N)cc(C)[n+]1O
0.9	Datawarrior	1	0	CSc1[nH+]c(C)cc(=O)n1C	CSc1nc(C)cc(=O)n1C	mol4152	CSc1nc(C)cc(=O)n1C
0.9	Datawarrior	1	0	CCSc1[nH+]ccc([O-])[n+]1C,CCSc1nccc(O)[n+]1C	CCSc1nccc([O-])[n+]1C	mol14183	CCSc1nccc(O)[n+]1C
8.85	Datawarrior	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	mol9755	CC(=O)NC1CC(=O)NC1=O
7.81	Datawarrior	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
0.65	Datawarrior	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
7.32	Datawarrior	0	-1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	O=C(O)[C@@H](O)Cc1c[n-]cn1,O=C([O-])[C@@H](O)Cc1c[nH]cn1	mol14185	O=C(O)C(O)Cc1c[nH]cn1
2.99	Datawarrior	1	0	O=C(O)[C@@H](O)Cc1c[nH]c[nH+]1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	mol14185	O=C(O)C(O)Cc1c[nH]cn1
5.23	Datawarrior	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
2.86	Datawarrior	0	-1	CCN(c1nnn[nH]1)[N+](=O)[O-]	CCN(c1nnn[n-]1)[N+](=O)[O-]	mol14186	CCN(c1nnn[nH]1)[N+](=O)[O-]
2.02	Datawarrior	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
10.39	Datawarrior	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
4.95	Datawarrior	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
3.78	Datawarrior	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
10.63	Datawarrior	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	mol14188	CC(C)[C@H]1CC[C@H](C)C[C@@H]1N
10.52	Datawarrior	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
4.3	Datawarrior	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
9.78	Datawarrior	1	0	C[C@H]([NH3+])CCc1ccccc1	C[C@H](N)CCc1ccccc1	mol3411	CC(N)CCc1ccccc1
9.62	Datawarrior	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
10.04	Datawarrior	1	0	CC[NH2+]Cc1ccc(C)cc1	CCNCc1ccc(C)cc1	mol14189	CCNCc1ccc(C)cc1
5.11	Datawarrior	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.84	Datawarrior	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.57	Datawarrior	1	0	C=C[C@@H](C)[NH2+]c1ccccc1	C=C[C@@H](C)Nc1ccccc1	mol14190	C=CC(C)Nc1ccccc1
5.47	Datawarrior	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
3.25	Datawarrior	1	0	C#C[C@@H](C)[NH2+]c1ccccc1	C#C[C@@H](C)Nc1ccccc1	mol14192	C#CC(C)Nc1ccccc1
9.87	Datawarrior	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3483	CNC(C)Cc1ccccc1
10.52	Datawarrior	1	0	C[NH2+][C@@H](C)CC1CCCCC1	CN[C@@H](C)CC1CCCCC1	mol3299	CNC(C)CC1CCCCC1
10.58	Datawarrior	1	0	C[NH2+]CCCc1ccccc1	CNCCCc1ccccc1	mol1875	CNCCCc1ccccc1
9.87	Datawarrior	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
5.67	Datawarrior	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
11.25	Datawarrior	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
4.26	Datawarrior	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
10.13	Datawarrior	1	0	CC(C)([NH3+])Cc1ccccc1	CC(C)(N)Cc1ccccc1	mol14193	CC(C)(N)Cc1ccccc1
7.15	Datawarrior	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
11.34	Datawarrior	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
8.71	Datawarrior	1	0	Cc1ccccc1C[NH+](C)C	Cc1ccccc1CN(C)C	mol14194	Cc1ccccc1CN(C)C
5.85	Datawarrior	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
10.7	Datawarrior	1	0	CCCC[NH+]1CCCC[C@@H]1C	CCCCN1CCCC[C@@H]1C	mol3568	CCCCN1CCCCC1C
6.6	Datawarrior	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
11.06	Datawarrior	0	-1	CC(=S)Nc1ccc(Cl)cc1	CC(=S)[N-]c1ccc(Cl)cc1	mol14195	CC(=S)Nc1ccc(Cl)cc1
13.0	Datawarrior	0	-1	CC(=S)NCc1ccccc1	CC(=S)[N-]Cc1ccccc1	mol14196	CC(=S)NCc1ccccc1
-2.3	Datawarrior	1	0	CN(C)C(=[SH+])c1ccccc1	CN(C)C(=S)c1ccccc1	mol14197	CN(C)C(=S)c1ccccc1
4.36	Datawarrior	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
4.64	Datawarrior	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
4.68	Datawarrior	1	0	Cc1cccc([NH2+]CCS)c1	Cc1cccc(NCCS)c1,Cc1cccc([NH2+]CC[S-])c1	mol14198	Cc1cccc(NCCS)c1
5.08	Datawarrior	1	0	Cc1ccc([NH2+]CCS)cc1	Cc1ccc(NCCS)cc1,Cc1ccc([NH2+]CC[S-])cc1	mol14199	Cc1ccc(NCCS)cc1
9.6	Datawarrior	0	-1	Cc1ccccc1[NH2+]CC[S-],Cc1ccccc1NCCS	Cc1ccccc1NCC[S-]	mol14200	Cc1ccccc1NCCS
6.05	Datawarrior	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
6.42	Datawarrior	1	0	C/[NH+]=C(/SC)c1ccccc1	C/N=C(/SC)c1ccccc1	mol14202	C/N=C(/SC)c1ccccc1
10.45	Datawarrior	1	0	C[Si](C)(C[NH3+])c1ccccc1	C[Si](C)(CN)c1ccccc1	mol1118	C[Si](C)(CN)c1ccccc1
10.28	Datawarrior	0	-1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	[S-]CCNCc1ccccc1	mol14203	SCCNCc1ccccc1
7.86	Datawarrior	1	0	SCC[NH2+]Cc1ccccc1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	mol14203	SCCNCc1ccccc1
6.74	Datawarrior	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
10.93	Datawarrior	-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
7.42	Datawarrior	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
10.11	Datawarrior	-1	-2	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	O=[N+]([O-])c1cc([O-])ccc1[O-]	mol9657	O=[N+]([O-])c1cc(O)ccc1O
6.64	Datawarrior	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
11.48	Datawarrior	-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
2.83	Datawarrior	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
2.68	Datawarrior	0	-1	O=C(O)c1sccc1[N+](=O)[O-]	O=C([O-])c1sccc1[N+](=O)[O-]	mol14204	O=C(O)c1sccc1[N+](=O)[O-]
3.24	Datawarrior	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
2.68	Datawarrior	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
3.2	Datawarrior	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
7.55	Datawarrior	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
3.72	Datawarrior	1	0	COc1ccc([NH2+]CO)cc1	COc1ccc(NCO)cc1	mol14206	COc1ccc(NCO)cc1
9.98	Datawarrior	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
5.4	Datawarrior	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
9.7	Datawarrior	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
8.89	Datawarrior	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.9	Datawarrior	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
9.26	Datawarrior	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
8.36	Datawarrior	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.07	Datawarrior	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
9.5	Datawarrior	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
9.38	Datawarrior	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
-1.6	Datawarrior	1	0	COc1ccc(C(N)=[OH+])cc1	COc1ccc(C(N)=O)cc1	mol3440	COc1ccc(C(N)=O)cc1
13.05	Datawarrior	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
8.03	Datawarrior	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
8.6	Datawarrior	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
10.63	Datawarrior	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
8.89	Datawarrior	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
2.44	Datawarrior	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
3.6	Datawarrior	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.53	Datawarrior	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
10.54	Datawarrior	0	-1	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	COc1c([O-])cccc1CN	mol2569	COc1c(O)cccc1CN
8.89	Datawarrior	1	0	COc1c(O)cccc1C[NH3+]	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	mol2569	COc1c(O)cccc1CN
10.47	Datawarrior	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
8.94	Datawarrior	1	0	COc1cc(C[NH3+])ccc1O	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	mol1915	COc1cc(CN)ccc1O
11.06	Datawarrior	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
8.7	Datawarrior	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
8.05	Datawarrior	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
8.31	Datawarrior	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
4.42	Datawarrior	1	0	COc1ccc(CO[NH3+])cc1	COc1ccc(CON)cc1	mol14213	COc1ccc(CON)cc1
3.55	Datawarrior	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.86	Datawarrior	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
10.98	Datawarrior	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
8.04	Datawarrior	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
10.59	Datawarrior	0	-1	COc1cccc(/C=N/O)c1	COc1cccc(/C=N/[O-])c1	mol14217	COc1cccc(/C=N/O)c1
10.89	Datawarrior	0	-1	COc1ccccc1/C=N/O	COc1ccccc1/C=N/[O-]	mol14218	COc1ccccc1/C=N/O
8.08	Datawarrior	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
4.1	Datawarrior	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
6.66	Datawarrior	1	0	CC(=O)CC[NH+]1CCOCC1	CC(=O)CCN1CCOCC1	mol14220	CC(=O)CCN1CCOCC1
3.72	Datawarrior	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
8.45	Datawarrior	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
2.01	Datawarrior	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol14226	C[N+]1(CC(=O)O)CCCCC1
9.48	Datawarrior	0	-1	O=C(O)CN=C1CCCCC1,O=C([O-])C[NH+]=C1CCCCC1	O=C([O-])CN=C1CCCCC1	mol5368	O=C(O)CN=C1CCCCC1
5.86	Datawarrior	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
5.2	Datawarrior	0	-1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	Nc1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
3.49	Datawarrior	1	0	[NH3+]c1ccc(CC(=O)O)cc1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
9.64	Datawarrior	0	-1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	NCc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.59	Datawarrior	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
3.2	Datawarrior	1	0	Cc1cccc([NH3+])c1C(=O)O	Cc1cccc([NH3+])c1C(=O)[O-],Cc1cccc(N)c1C(=O)O	mol10635	Cc1cccc(N)c1C(=O)O
10.57	Datawarrior	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
9.04	Datawarrior	0	-1	NS(=O)(=O)c1cccc(Cl)c1	[NH-]S(=O)(=O)c1cccc(Cl)c1	mol14229	NS(=O)(=O)c1cccc(Cl)c1
9.5	Datawarrior	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
4.95	Datawarrior	0	-1	O=S(=O)(NBr)c1ccccc1	O=S(=O)([N-]Br)c1ccccc1	mol9935	O=S(=O)(NBr)c1ccccc1
9.34	Datawarrior	0	-1	NS(=O)(=O)c1ccc(F)cc1	[NH-]S(=O)(=O)c1ccc(F)cc1	mol14230	NS(=O)(=O)c1ccc(F)cc1
6.42	Datawarrior	0	-1	CCC1(CC)SC(=O)NC1=O	CCC1(CC)SC(=O)[N-]C1=O	mol14231	CCC1(CC)SC(=O)NC1=O
9.51	Datawarrior	0	-1	Cc1cccc(S(N)(=O)=O)c1	Cc1cccc(S([NH-])(=O)=O)c1	mol14232	Cc1cccc(S(N)(=O)=O)c1
9.89	Datawarrior	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
6.25	Datawarrior	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	mol14235	CCCC1NC(C(=O)O)CS1
5.7	Datawarrior	1	0	OCCCCc1ccc[nH+]c1	OCCCCc1cccnc1	mol14236	OCCCCc1cccnc1
1.6	Datawarrior	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
7.3	Datawarrior	1	0	Cc1cc(CO)c(C)c(C)[nH+]1	Cc1cc(CO)c(C)c(C)n1	mol14237	Cc1cc(CO)c(C)c(C)n1
5.86	Datawarrior	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
10.96	Datawarrior	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.6	Datawarrior	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
4.53	Datawarrior	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.05	Datawarrior	1	0	COCC[NH2+]c1ccccc1	COCCNc1ccccc1	mol14239	COCCNc1ccccc1
3.73	Datawarrior	1	0	Cc1ccc([NH+](C)CO)cc1	Cc1ccc(N(C)CO)cc1	mol14240	Cc1ccc(N(C)CO)cc1
6.01	Datawarrior	1	0	OCCCCc1cc[nH+]cc1	OCCCCc1ccncc1	mol14241	OCCCCc1ccncc1
9.79	Datawarrior	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
8.21	Datawarrior	0	-1	Cc1cc(O)cc(C)c1C#N	Cc1cc([O-])cc(C)c1C#N	mol1423	Cc1cc(O)cc(C)c1C#N
9.51	Datawarrior	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
8.27	Datawarrior	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
5.83	Datawarrior	1	0	OCCCCc1cccc[nH+]1	OCCCCc1ccccn1	mol14243	OCCCCc1ccccn1
9.31	Datawarrior	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.06	Datawarrior	1	0	Cc1ccc([C@@H](O)C[NH3+])cc1	Cc1ccc([C@@H](O)CN)cc1	mol14244	Cc1ccc(C(O)CN)cc1
8.81	Datawarrior	1	0	C[C@H]([NH3+])[C@H](O)c1ccccc1	C[C@H](N)[C@H](O)c1ccccc1	mol14245	C[C@H](N)[C@H](O)c1ccccc1
10.89	Datawarrior	0	-1	O/N=C\C=C\c1ccccc1	[O-]/N=C\C=C\c1ccccc1	mol14246	O/N=C\C=C\c1ccccc1
10.55	Datawarrior	0	-1	O/N=C/C=C/c1ccccc1	[O-]/N=C/C=C/c1ccccc1	mol14247	O/N=C/C=C/c1ccccc1
9.36	Datawarrior	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.3	Datawarrior	1	0	C[C@@H]([NH3+])Cc1ccc(O)cc1	C[C@@H]([NH3+])Cc1ccc([O-])cc1,C[C@@H](N)Cc1ccc(O)cc1	mol3432	CC(N)Cc1ccc(O)cc1
8.3	Datawarrior	1	0	[NH3+]CCC(=O)c1ccccc1	NCCC(=O)c1ccccc1	mol14248	NCCC(=O)c1ccccc1
7.1	Datawarrior	1	0	Cc1cc(C)c(CO)c(C)[nH+]1	Cc1cc(C)c(CO)c(C)n1	mol14249	Cc1cc(C)c(CO)c(C)n1
4.89	Datawarrior	1	0	C[NH+](CCO)c1ccccc1	CN(CCO)c1ccccc1	mol14250	CN(CCO)c1ccccc1
8.83	Datawarrior	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
8.88	Datawarrior	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
7.46	Datawarrior	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
8.07	Datawarrior	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
4.32	Datawarrior	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol14251	Cc1ccc([N+](C)(C)O)cc1
4.78	Datawarrior	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol14252	Cc1ccccc1[N+](C)(C)O
8.25	Datawarrior	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.68	Datawarrior	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
11.74	Datawarrior	0	-1	COc1ccc(NC=S)cc1	COc1ccc([N-]C=S)cc1	mol14254	COc1ccc(NC=S)cc1
9.04	Datawarrior	1	0	[NH3+]C[C@@H](O)c1ccc(Cl)cc1	NC[C@@H](O)c1ccc(Cl)cc1	mol14255	NCC(O)c1ccc(Cl)cc1
1.42	Datawarrior	0	-1	N#Cc1ccc(C(=O)S)cc1	N#Cc1ccc(C(=O)[S-])cc1	mol14256	N#Cc1ccc(C(=O)S)cc1
3.02	Datawarrior	1	0	C[NH+](CO)c1ccc(Cl)cc1	CN(CO)c1ccc(Cl)cc1	mol14257	CN(CO)c1ccc(Cl)cc1
6.08	Datawarrior	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
2.06	Datawarrior	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
3.7	Datawarrior	0	-1	O=Cc1cccnc1C(=O)O,O=Cc1ccc[nH+]c1C(=O)[O-]	O=Cc1cccnc1C(=O)[O-]	mol14260	O=Cc1cccnc1C(=O)O
3.21	Datawarrior	0	-1	CC(=O)N1CCC[C@@H]1C(=O)O	CC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14261	CC(=O)N1CCCC1C(=O)O
7.39	Datawarrior	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
8.05	Datawarrior	0	-1	O/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c(O)c1,[O-]c1cc(O)ccc1/C=[NH+]/O	[O-]c1cc(O)ccc1/C=N/O,[O-]/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c([O-])c1,[O-]c1ccc(/C=N/O)c(O)c1	mol14262	O/N=C/c1ccc(O)cc1O
12.95	Datawarrior	-1	-2	COc1ccc[nH+]c1C([O-])[O-],COc1cccnc1C([O-])O,COc1cccnc1[C-](O)O	COc1cccnc1[C-]([O-])O,COc1cccnc1C([O-])[O-]	mol14263	COc1cccnc1C(O)O
5.7	Datawarrior	0	-1	CCC1(CC)OC(=O)NC1=O	CCC1(CC)OC(=O)[N-]C1=O	mol14264	CCC1(CC)OC(=O)NC1=O
11.7	Datawarrior	0	-1	COc1cnccc1C(O)O	COc1c[nH+]ccc1C([O-])[O-],COc1cnccc1C([O-])O	mol14265	COc1cnccc1C(O)O
2.8	Datawarrior	1	0	CC1(C)CCC(C(=O)O)=[N+]1O	CC1(C)CCC(C(=O)O)=[N+]1[O-],CC1(C)CCC(C(=O)[O-])=[N+]1O	mol14266	CC1(C)CCC(C(=O)O)=[N+]1[O-]
7.1	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
7.65	Datawarrior	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
7.4	Datawarrior	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
5.13	Datawarrior	0	-1	Cc1[nH+]c(C(=O)O)ccc1[O-],Cc1nc(C(=O)O)ccc1O,Cc1[nH+]c(C(=O)[O-])ccc1O	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
9.49	Datawarrior	-1	-2	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	Cc1nc(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
2.94	Datawarrior	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol14270	CC(=O)N1CSCC1C(=O)O
3.5	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.36	Datawarrior	0	-1	O=[N+]([O-])c1cc(Br)ccc1O	O=[N+]([O-])c1cc(Br)ccc1[O-]	mol14271	O=[N+]([O-])c1cc(Br)ccc1O
10.47	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1[Se]O	O=[N+]([O-])c1ccccc1[Se][O-]	mol14272	O=[N+]([O-])c1ccccc1[Se]O
8.38	Datawarrior	0	-1	CCn1nnnc1NC(C)=O	CCn1nnnc1[N-]C(C)=O	mol14273	CCn1nnnc1NC(C)=O
9.65	Datawarrior	1	0	CC(C)N1CCC([NH2+]N)CC1,CC(C)[NH+]1CCC(NN)CC1,CC(C)N1CCC(N[NH3+])CC1	CC(C)N1CCC(NN)CC1	mol5807	CC(C)N1CCC(NN)CC1
5.75	Datawarrior	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
4.58	Datawarrior	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
10.06	Datawarrior	-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
11.5	Datawarrior	-1	-2	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]cc([N+](=O)[O-])c(=O)[n-]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
5.42	Datawarrior	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
1.8	Datawarrior	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
1.53	Datawarrior	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
1.76	Datawarrior	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
6.0	Datawarrior	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
6.06	Datawarrior	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
6.78	Datawarrior	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
6.49	Datawarrior	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
9.17	Datawarrior	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
9.21	Datawarrior	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
9.11	Datawarrior	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
9.12	Datawarrior	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
16.0	Datawarrior	-1	-2	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	N[C@H](Cc1c[n-]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
2.2	Datawarrior	1	0	N[C@H](Cn1ccc[nH+]1)C(=O)O,[NH3+][C@H](Cn1ccc[nH+]1)C(=O)[O-],[NH3+][C@H](Cn1cccn1)C(=O)O	N[C@H](Cn1ccc[nH+]1)C(=O)[O-],[NH3+][C@H](Cn1cccn1)C(=O)[O-],N[C@H](Cn1cccn1)C(=O)O	mol9763	NC(Cn1cccn1)C(=O)O
0.48	Datawarrior	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
3.56	Datawarrior	1	0	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	NNC(=O)c1ccc(N)cc1	mol5265	NNC(=O)c1ccc(N)cc1
2.05	Datawarrior	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
12.45	Datawarrior	0	-1	NNC(=O)c1cccc(N)c1	N[N-]C(=O)c1cccc(N)c1	mol5261	NNC(=O)c1cccc(N)c1
3.75	Datawarrior	1	0	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	NNC(=O)c1cccc(N)c1	mol5261	NNC(=O)c1cccc(N)c1
2.57	Datawarrior	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
12.8	Datawarrior	0	-1	NNC(=O)c1ccccc1N	[NH-]c1ccccc1C(=O)NN,N[N-]C(=O)c1ccccc1N	mol5257	NNC(=O)c1ccccc1N
3.47	Datawarrior	1	0	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	NNC(=O)c1ccccc1N	mol5257	NNC(=O)c1ccccc1N
1.85	Datawarrior	2	1	[NH3+]NC(=O)c1ccccc1[NH3+]	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	mol5257	NNC(=O)c1ccccc1N
4.5	Datawarrior	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
2.2	Datawarrior	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
4.2	Datawarrior	1	0	Cn1ccc([NH+](C)C)nc1=O,CN(C)c1ccn(C)c(=O)[nH+]1	CN(C)c1ccn(C)c(=O)n1	mol10233	CN(C)c1ccn(C)c(=O)n1
7.94	Datawarrior	2	1	C1C[C@H]2C[C@@H]1[NH2+][NH2+]2	C1C[C@@H]2C[C@H]1N[NH2+]2	mol14275	C1CC2CC1NN2
9.3	Datawarrior	1	0	[NH3+][C@]12CC[C@H](C1)C2	N[C@]12CC[C@H](C1)C2	mol14276	NC12CCC(C1)C2
3.24	Datawarrior	0	-1	CCCCCCP(=O)(O)CCCCCC	CCCCCCP(=O)([O-])CCCCCC	mol14277	CCCCCCP(=O)(O)CCCCCC
4.78	Datawarrior	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
4.9	Datawarrior	0	-1	CC#CC#CC=C=C[C@H](O)CCC(=O)O	CC#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11659	CC#CC#CC=C=CC(O)CCC(=O)O
10.09	Datawarrior	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
10.11	Datawarrior	1	0	CCN(CC)CCOCC[NH+](CC)CC	CCN(CC)CCOCCN(CC)CC	mol14280	CCN(CC)CCOCCN(CC)CC
8.61	Datawarrior	2	1	CC[NH+](CC)CCOCC[NH+](CC)CC	CCN(CC)CCOCC[NH+](CC)CC	mol14280	CCN(CC)CCOCCN(CC)CC
9.49	Datawarrior	0	-1	NC(=O)CCCCCCCCC(=O)NO	NC(=O)CCCCCCCCC(=O)N[O-]	mol14281	NC(=O)CCCCCCCCC(=O)NO
10.62	Datawarrior	1	0	CCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCN	mol3263	CCCCCCCCCCCCCCN
9.85	Datawarrior	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
7.02	Datawarrior	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
8.77	Datawarrior	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
9.6	Datawarrior	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
9.1	Datawarrior	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
9.1	Datawarrior	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
8.5	Datawarrior	1	0	CCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3243	CCCCCCN(CC(C)O)CC(C)O
10.7	Datawarrior	0	-1	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	NCCCCCC#CC#CCCC(=O)[O-]	mol14285	NCCCCCC#CC#CCCC(=O)O
4.17	Datawarrior	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
4.65	Datawarrior	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
9.7	Datawarrior	-1	-2	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)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](N)C[S-])C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
7.05	Datawarrior	0	-1	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-]	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)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
2.97	Datawarrior	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
8.93	Datawarrior	1	0	CN(C)CCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCNC(=O)/C=N/O	C[NH+](C)CCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCNC(=O)/C=N/O	mol14287	CN(C)CCCCCCNC(=O)/C=N/O
10.43	Datawarrior	0	-1	C[NH+](C)CCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCNC(=O)/C=N/O	CN(C)CCCCCCNC(=O)/C=N/[O-]	mol14287	CN(C)CCCCCCNC(=O)/C=N/O
4.57	Datawarrior	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
3.44	Datawarrior	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
3.76	Datawarrior	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
10.25	Datawarrior	0	-1	CC(=O)C(Cc1ccc(Cl)cc1)C(C)=O	CC(=O)[C-](Cc1ccc(Cl)cc1)C(C)=O,[CH2-]C(=O)C(Cc1ccc(Cl)cc1)C(C)=O	mol14289	CC(=O)C(Cc1ccc(Cl)cc1)C(C)=O
6.3	Datawarrior	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
11.22	Datawarrior	0	-1	CC(C)(C)CCCCc1ccc(O)cc1	CC(C)(C)CCCCc1ccc([O-])cc1	mol14290	CC(C)(C)CCCCc1ccc(O)cc1
3.38	Datawarrior	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
4.49	Datawarrior	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
10.73	Datawarrior	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
10.71	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1ccccc1O,CC(C)(/C=C/C(=O)O)c1ccccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1ccccc1[O-]	mol14293	CC(C)(/C=C/C(=O)O)c1ccccc1O
-0.84	Datawarrior	1	0	Cc1ccc(C)c([NH2+]N=C(C#N)C#N)c1,Cc1ccc(C)c(N[NH+]=C(C#N)C#N)c1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.75	Datawarrior	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
-0.82	Datawarrior	1	0	Cc1cccc(C)c1[NH2+]N=C(C#N)C#N,Cc1cccc(C)c1N[NH+]=C(C#N)C#N	Cc1cccc(C)c1NN=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
6.6	Datawarrior	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
4.7	Datawarrior	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
-0.67	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1c(Cl)cccc1Cl,N#CC(C#N)=N[NH2+]c1c(Cl)cccc1Cl	N#CC(C#N)=NNc1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
6.77	Datawarrior	1	0	[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	NCC(=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]cn1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.61	Datawarrior	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
8.14	Datawarrior	0	-1	NCC(=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]cn1)C(=O)O	NCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
5.8	Datawarrior	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
6.67	Datawarrior	0	-1	[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-]	N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.4	Datawarrior	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
7.82	Datawarrior	0	-1	[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-]	N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.95	Datawarrior	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
1.4	Datawarrior	1	0	Cc1c[nH+]c([C@@H](O)[C@H](O)[C@H](O)CO)cn1,Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH+]1	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	mol14302	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1
9.17	Datawarrior	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
9.7	Datawarrior	0	-1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[n-]1	mol14304	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1
7.37	Datawarrior	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
12.07	Datawarrior	-1	-2	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)[N-]C1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
1.75	Datawarrior	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
8.06	Datawarrior	1	0	CC[NH2+]CC(=O)Nc1c(C)cccc1C	CCNCC(=O)Nc1c(C)cccc1C	mol14306	CCNCC(=O)Nc1c(C)cccc1C
8.0	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.21	Datawarrior	1	0	CC[NH+](CC)CC(=O)NC1CCCCC1	CCN(CC)CC(=O)NC1CCCCC1	mol14308	CCN(CC)CC(=O)NC1CCCCC1
7.36	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH+](C)C	Cc1cccc(C)c1NC(=O)CN(C)C	mol14309	Cc1cccc(C)c1NC(=O)CN(C)C
1.7	Datawarrior	1	0	CC(C)Cc1c[nH+]c(CC(C)C)c(O)n1,CC(C)Cc1cnc(CC(C)C)c(O)[nH+]1	CC(C)Cc1cnc(CC(C)C)c(O)n1,CC(C)Cc1c[nH+]c(CC(C)C)c([O-])n1	mol3989	CC(C)Cc1cnc(CC(C)C)c(O)n1
2.01	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(N)=O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(N)=O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O	mol14310	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O
9.47	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(N)=O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(N)=O	mol14310	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O
9.8	Datawarrior	1	0	N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1	N=C(N)Nc1nc(N)nc(NC(=N)N)n1	mol4262	N=C(N)Nc1nc(N)nc(NC(=N)N)n1
7.0	Datawarrior	2	1	N=C(N)Nc1nc(NC(=N)N)[nH+]c(N)[nH+]1,N=C(N)Nc1nc([NH3+])nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])[nH+]1,N=C(N)Nc1nc(NC(N)=[NH2+])nc(N)[nH+]1,N=C(N)Nc1nc([NH3+])[nH+]c(NC(=N)N)n1,N=C(N)Nc1nc(N)[nH+]c(NC(N)=[NH2+])n1,NC(=[NH2+])Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)[nH+]1,N=C(N)Nc1nc([NH3+])nc(NC(=N)N)[nH+]1	N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1	mol4262	N=C(N)Nc1nc(N)nc(NC(=N)N)n1
5.84	Datawarrior	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
5.1	Datawarrior	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
5.18	Datawarrior	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
4.05	Datawarrior	1	0	OCNc1nc(NCO)nc([NH2+]CO)n1,OCNc1nc(NCO)[nH+]c(NCO)n1	OCNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
4.97	Datawarrior	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
10.17	Datawarrior	1	0	CCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCNCc1ccc(C)cc1	mol14311	CCCCCCNCc1ccc(C)cc1
6.41	Datawarrior	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
4.58	Datawarrior	0	-1	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O,C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
10.21	Datawarrior	-1	-2	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O	C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
2.09	Datawarrior	1	0	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O,C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
4.43	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.1	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.23	Datawarrior	0	-1	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.62	Datawarrior	-1	-2	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.12	Datawarrior	1	0	CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.0	Datawarrior	0	-1	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
10.4	Datawarrior	-1	-2	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)[O-]	CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
2.1	Datawarrior	1	0	CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)O	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
5.0	Datawarrior	0	-1	C/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1	C/C=C(\C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol14316	C/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1
2.1	Datawarrior	1	0	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)[NH2+]Cc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.22	Datawarrior	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
10.45	Datawarrior	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	O=C([O-])[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
4.0	Datawarrior	1	0	CCOP(=O)(C[NH+]1CCOCC1)OCC	CCOP(=O)(CN1CCOCC1)OCC	mol14318	CCOP(=O)(CN1CCOCC1)OCC
11.4	Datawarrior	-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
4.11	Datawarrior	1	0	COCC[NH+](CCOC)c1ccccc1	COCCN(CCOC)c1ccccc1	mol14320	COCCN(CCOC)c1ccccc1
9.8	Datawarrior	1	0	C[NH2+][C@H](C)Cc1ccc(OC)c(OC)c1	CN[C@H](C)Cc1ccc(OC)c(OC)c1	mol3457	CNC(C)Cc1ccc(OC)c(OC)c1
7.6	Datawarrior	1	0	CC(C)(C)[NH+]1CCCC(=O)[C@H](O)CCC1	CC(C)(C)N1CCCC(=O)[C@H](O)CCC1	mol3558	CC(C)(C)N1CCCC(=O)C(O)CCC1
10.86	Datawarrior	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
8.62	Datawarrior	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
7.74	Datawarrior	0	-1	CC(C)CNCC(=O)c1ccc(O)cc1,CC(C)C[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)CNCC(=O)c1ccc([O-])cc1	mol14322	CC(C)CNCC(=O)c1ccc(O)cc1
8.55	Datawarrior	0	-1	CCCC[NH2+]CC(=O)c1ccc([O-])cc1,CCCCNCC(=O)c1ccc(O)cc1	CCCCNCC(=O)c1ccc([O-])cc1	mol14323	CCCCNCC(=O)c1ccc(O)cc1
4.64	Datawarrior	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
3.95	Datawarrior	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
9.45	Datawarrior	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.7	Datawarrior	1	0	C[NH+](C)CCCC(=O)Oc1ccccc1	CN(C)CCCC(=O)Oc1ccccc1	mol14327	CN(C)CCCC(=O)Oc1ccccc1
8.23	Datawarrior	1	0	CCOC(=O)C[C@@H]([NH2+]C)c1ccccc1	CCOC(=O)C[C@@H](NC)c1ccccc1	mol14328	CCOC(=O)CC(NC)c1ccccc1
4.44	Datawarrior	1	0	C[N+]1(CCCCCC(=O)O)CCCCC1	C[N+]1(CCCCCC(=O)[O-])CCCCC1	mol14329	C[N+]1(CCCCCC(=O)O)CCCCC1
7.9	Datawarrior	0	-1	CC(C)(C)NCC(=O)c1ccc(O)cc1,CC(C)(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)(C)NCC(=O)c1ccc([O-])cc1	mol14330	CC(C)(C)NCC(=O)c1ccc(O)cc1
3.9	Datawarrior	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
11.48	Datawarrior	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.55	Datawarrior	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
8.3	Datawarrior	1	0	CCC[NH+](CCC)Cc1ccccc1O	CCCN(CCC)Cc1ccccc1O,CCC[NH+](CCC)Cc1ccccc1[O-]	mol14333	CCCN(CCC)Cc1ccccc1O
11.4	Datawarrior	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
7.55	Datawarrior	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
8.51	Datawarrior	1	0	CC(C)Cc1ccc(O)c(C[NH+](C)C)c1	CC(C)Cc1ccc([O-])c(C[NH+](C)C)c1,CC(C)Cc1ccc(O)c(CN(C)C)c1	mol14335	CC(C)Cc1ccc(O)c(CN(C)C)c1
11.57	Datawarrior	0	-1	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	CCN(CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
5.95	Datawarrior	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
3.5	Datawarrior	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
7.7	Datawarrior	-1	-2	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	O=C(O)CNC(=O)c1cccc([O-])c1[O-],O=C([O-])CNC(=O)c1cccc([O-])c1O,O=C([O-])CNC(=O)c1cccc(O)c1[O-]	mol14337	O=C(O)CNC(=O)c1cccc(O)c1O
4.35	Datawarrior	0	-1	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.08	Datawarrior	-1	-2	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.94	Datawarrior	1	0	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
5.44	Datawarrior	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
3.27	Datawarrior	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
3.06	Datawarrior	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
3.26	Datawarrior	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-]
1.05	Datawarrior	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
6.25	Datawarrior	-1	-2	CO[P@@](=O)([O-])NS(=O)(=O)c1ccccc1,CO[P@@](=O)(O)[N-]S(=O)(=O)c1ccccc1	CO[P@@](=O)([O-])[N-]S(=O)(=O)c1ccccc1	mol14342	COP(=O)(O)NS(=O)(=O)c1ccccc1
3.1	Datawarrior	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
4.64	Datawarrior	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
7.01	Datawarrior	1	0	CC(=O)O[NH2+]c1cc(=O)n(C)c(=O)n1C	CC(=O)ONc1cc(=O)n(C)c(=O)n1C	mol10689	CC(=O)ONc1cc(=O)n(C)c(=O)n1C
9.26	Datawarrior	0	-1	C[NH+](C)c1ccc(NC(=O)/C=N/[O-])cc1,CN(C)c1ccc(NC(=O)/C=N/O)cc1	CN(C)c1ccc(NC(=O)/C=N/[O-])cc1	mol14346	CN(C)c1ccc(NC(=O)/C=N/O)cc1
4.94	Datawarrior	1	0	C[NH+](C)c1ccc(NC(=O)/C=N/O)cc1,CN(C)c1ccc(NC(=O)/C=[NH+]/O)cc1	C[NH+](C)c1ccc(NC(=O)/C=N/[O-])cc1,CN(C)c1ccc(NC(=O)/C=N/O)cc1	mol14346	CN(C)c1ccc(NC(=O)/C=N/O)cc1
10.87	Datawarrior	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
8.6	Datawarrior	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
11.04	Datawarrior	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
5.04	Datawarrior	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
6.3	Datawarrior	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	mol14349	COC(=O)C(Cc1c[nH]cn1)NC(C)=O
15.52	Datawarrior	0	-1	CO	C[O-]	mol690	CO
10.76	Datawarrior	1	0	C[NH3+]	CN	mol846	CN
3.69	Datawarrior	0	-1	O=CO	O=C[O-]	mol720	O=CO
12.83	Datawarrior	0	-1	OCO	[O-]CO	mol14352	OCO
11.5	Datawarrior	0	-1	COO	CO[O-]	mol8900	COO
15.54	Datawarrior	0	-1	CCO	CC[O-]	mol8728	CCO
1.1	Datawarrior	1	0	[NH+]#CN	N#CN	mol5776	N#CN
7.87	Datawarrior	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
10.84	Datawarrior	1	0	CC[NH3+]	CCN	mol171	CCN
10.98	Datawarrior	1	0	C[NH2+]C	CNC	mol851	CNC
1.71	Datawarrior	1	0	C[NH2+]Cl	CNCl	mol14354	CNCl
3.67	Datawarrior	0	-1	N#CO	N#C[O-]	mol14355	N#CO
6.05	Datawarrior	1	0	C[NH2+]O	CNO	mol3077	CNO
4.62	Datawarrior	1	0	CO[NH3+]	CON	mol3068	CON
6.05	Datawarrior	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
10.4	Datawarrior	1	0	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	CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0	Datawarrior	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
8.92	Datawarrior	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
8.87	Datawarrior	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
2.7	Datawarrior	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C	mol14360	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C
0.0	Datawarrior	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C	mol14360	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C
4.0	Datawarrior	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1,CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1ccnc1	mol14361	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1ccnc1
9.54	Datawarrior	0	-1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc(O)c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14363	CCCCN(C(=O)c1cccc(O)c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
9.12	Datawarrior	0	-1	CCCCN(C(=O)c1ccc(O)cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14364	CCCCN(C(=O)c1ccc(O)cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
10.94	Datawarrior	-1	-2	[O-]c1c([C@H](Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12	Oc1c([C-]([N-]c2nc3ccccc3s2)c2ccccn2)ccc2cccnc12,[O-]c1c([C@H]([N-]c2nc3ccccc3s2)c2ccccn2)ccc2cccnc12,[O-]c1c([C-](Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12	mol14365	Oc1c(C(Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12
4.65	Datawarrior	1	0	""	""	mol14366	CC1C(=NO)C[C@@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]23C
4.7	Datawarrior	1	0	""	""	mol14366	CC1C(=NO)C[C@@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]23C
5.34	Datawarrior	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
8.68	Datawarrior	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
8.07	Datawarrior	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
7.2	Datawarrior	2	1	""	""	mol14369	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCCC[N+](C)(C)C
8.35	Datawarrior	1	0	""	""	mol14370	C=C1[C@@H]2CC3C4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]47C6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2
9.07	Datawarrior	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
9.05	Datawarrior	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
9.07	Datawarrior	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
4.8	Datawarrior	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
9.1	Datawarrior	0	-1	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
2.7	Datawarrior	0	-1	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(C[C@H]2CCOC2)C[C@]12O[C@H]2C(=O)O	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(C[C@H]2CCOC2)C[C@]12O[C@H]2C(=O)[O-]	mol14375	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(CC2CCOC2)C[C@]12O[C@H]2C(=O)O
8.85	Datawarrior	1	0	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](C[NH+]7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	mol14378	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O
7.9	Datawarrior	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
9.8	Datawarrior	-2	-3	O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[n-]cnc3c2)c1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[nH]cnc3c2)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]c[nH+]c4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[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-])c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[n-]cnc3c2)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1	mol14379	O=S(=O)(O)c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1
8.84	Datawarrior	1	0	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	mol14380	COc1cc(OC)c(OC)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
6.54	Datawarrior	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
8.5	Datawarrior	1	0	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	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	Datawarrior	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
7.9	Datawarrior	1	0	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	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
4.8	Datawarrior	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
8.7	Datawarrior	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
8.9	Datawarrior	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
3.7	Datawarrior	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
5.1	Datawarrior	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
8.5	Datawarrior	0	-1	CCOCCn1c(N2CCCN(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-])cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
3.8	Datawarrior	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
4.9	Datawarrior	1	0	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	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(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
8.0	Datawarrior	0	-1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.1	Datawarrior	0	-1	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.45	Datawarrior	0	-1	""	""	mol14393	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1C6[C@@]5(S(=O)(=O)O)C[C@H]43
3.12	Datawarrior	1	0	""	""	mol14394	COc1cc2c(cc1OC)[C@]13CCN4C(S(=O)(=O)O)C5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
4.4	Datawarrior	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	mol14395	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1
11.0	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC	mol3272	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
3.94	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc([O-])c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14396	O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
4.98	Datawarrior	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
4.2	Datawarrior	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
1.51	Datawarrior	2	1	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=[OH+])n(-c2ccccc2)n1C,Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2[OH2+])c(=O)n(-c2ccccc2)n1C	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=O)n(-c2ccccc2)n1C	mol14397	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=O)n(-c2ccccc2)n1C
8.78	Datawarrior	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
8.84	Datawarrior	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
8.7	Datawarrior	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
8.61	Datawarrior	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-]
9.07	Datawarrior	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
0.25	Datawarrior	1	0	c1ccc2c(c1)CC[C@H]2[NH+](c1ccc2ccccc2c1)[C@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@H]2N(c1ccc2ccccc2c1)[C@H]1CCc2ccccc21	mol14403	c1ccc2c(c1)CCC2N(c1ccc2ccccc2c1)C1CCc2ccccc21
5.01	Datawarrior	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
5.86	Datawarrior	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	mol14406	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43
7.54	Datawarrior	0	-1	O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3C[NH+]4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46,O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	mol14407	O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
7.53	Datawarrior	0	-1	""	""	mol14408	O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@H]5C2[C@@]3(S(=O)(=O)O)C[C@H]46
3.2	Datawarrior	1	0	""	""	mol14409	O=C1C[C@@H]2OCC=C3C(S(=O)(=O)O)N4CC[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
9.44	Datawarrior	-1	-2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2	mol14412	Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
8.6	Datawarrior	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
9.15	Datawarrior	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol14413	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.7	Datawarrior	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol14414	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
7.6	Datawarrior	-1	-2	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=[NH+]C(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C	mol14415	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C
4.3	Datawarrior	1	0	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)O)[C@@H]2O)[C@]2(C)C[C@H](C)[C@]3(O[C@]1(C)C=C3C)O2	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)[O-])[C@@H]2O)[C@]2(C)C[C@H](C)[C@]3(O[C@]1(C)C=C3C)O2	mol14416	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)O)[C@@H]2O)[C@]2(C)C[C@H](C)C3(O[C@]1(C)C=C3C)O2
6.3	Datawarrior	0	-1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14418	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
5.63	Datawarrior	1	0	COC(=O)N1c2ccccc2[C@@]23CC[NH+]4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	mol14419	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5O)[C@H]43
7.53	Datawarrior	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
9.2	Datawarrior	1	0	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	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	Datawarrior	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
10.34	Datawarrior	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
8.7	Datawarrior	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
11.8	Datawarrior	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CCN3CCNCCNCCNCC3)cccc12	mol14424	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12
5.5	Datawarrior	1	0	CCCCCCCCCCCCCCCCCc1c2ccccc2[nH+]c2ccccc12	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12	mol14425	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12
4.3	Datawarrior	0	-1	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1[O-]	mol14426	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O
12.0	Datawarrior	-3	-4	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C([O-])=C1O	O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C([O-])=C1O	mol14426	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O
12.55	Datawarrior	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
11.81	Datawarrior	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
3.4	Datawarrior	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
10.57	Datawarrior	0	-1	COc1ccc(CC(C(C)=O)C(C)=O)cc1	COc1ccc(C[C-](C(C)=O)C(C)=O)cc1,[CH2-]C(=O)C(Cc1ccc(OC)cc1)C(C)=O	mol14429	COc1ccc(CC(C(C)=O)C(C)=O)cc1
4.46	Datawarrior	0	-1	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1O,CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1[O-]	mol14431	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O
10.0	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1O,CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1[O-]	mol14431	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O
6.5	Datawarrior	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
-0.81	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccc(CCCl)cc1,N#CC(C#N)=N[NH2+]c1ccc(CCCl)cc1	N#CC(C#N)=NNc1ccc(CCCl)cc1	mol14432	N#CC(C#N)=NNc1ccc(CCCl)cc1
6.7	Datawarrior	-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
-0.96	Datawarrior	1	0	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)O,N#CC(C#N)=[NH+][NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)O	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)[O-],N#CC(C#N)=NNc1ccccc1C(=O)O	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
6.76	Datawarrior	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
2.73	Datawarrior	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
8.08	Datawarrior	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
7.08	Datawarrior	1	0	[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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.89	Datawarrior	1	0	[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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.74	Datawarrior	1	0	[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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96	Datawarrior	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
2.7	Datawarrior	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
2.63	Datawarrior	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
9.48	Datawarrior	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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.61	Datawarrior	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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.35	Datawarrior	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	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.24	Datawarrior	1	0	CN1CCCCCC[NH+](C)CCCCCC1	CN1CCCCCCN(C)CCCCCC1	mol14438	CN1CCCCCCN(C)CCCCCC1
3.05	Datawarrior	1	0	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-],N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
9.1	Datawarrior	0	-1	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-],N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
2.55	Datawarrior	0	-1	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1O	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1[O-],Cc1cc(C([O-])=C(C#N)C#N)cc(C)c1O	mol14440	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1O
1.06	Datawarrior	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
6.39	Datawarrior	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
7.22	Datawarrior	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
7.46	Datawarrior	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
12.36	Datawarrior	-1	-2	CCC(CC)C1(CC)C(=O)[N-]C(=S)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=S)[N-]C1=O	mol11648	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
7.95	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
8.07	Datawarrior	1	0	CC[NH+](CC)CC(=O)NCc1ccccc1	CCN(CC)CC(=O)NCc1ccccc1	mol14445	CCN(CC)CC(=O)NCc1ccccc1
8.01	Datawarrior	1	0	CCC[NH2+]CC(=O)Nc1c(C)cccc1C	CCCNCC(=O)Nc1c(C)cccc1C	mol14446	CCCNCC(=O)Nc1c(C)cccc1C
8.13	Datawarrior	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
7.32	Datawarrior	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
6.45	Datawarrior	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
8.45	Datawarrior	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
5.2	Datawarrior	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
5.77	Datawarrior	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
9.3	Datawarrior	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
8.08	Datawarrior	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
12.38	Datawarrior	-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
9.0	Datawarrior	1	0	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	Cc1cc([C@@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1	mol14451	Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
6.3	Datawarrior	2	1	Cc1cc([C@@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)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	mol14451	Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
7.47	Datawarrior	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
10.99	Datawarrior	0	-1	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1[O-],CCN(CC)Cc1cc([N+](=O)[O-])ccc1O	CCN(CC)Cc1cc([N+](=O)[O-])ccc1[O-]	mol14453	CCN(CC)Cc1cc([N+](=O)[O-])ccc1O
5.75	Datawarrior	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
10.02	Datawarrior	1	0	CCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCNCc1ccc(C)cc1	mol14454	CCCCCCCNCc1ccc(C)cc1
3.8	Datawarrior	0	-1	O=C(O)/C=C\C(=O)NOCc1ccccc1	O=C([O-])/C=C\C(=O)NOCc1ccccc1	mol14455	O=C(O)/C=C\C(=O)NOCc1ccccc1
10.0	Datawarrior	-1	-2	O=C([O-])/C=C\C(=O)NOCc1ccccc1	O=C([O-])/C=C\C(=O)[N-]OCc1ccccc1	mol14455	O=C(O)/C=C\C(=O)NOCc1ccccc1
4.6	Datawarrior	0	-1	O=C(O)CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)NOCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
10.2	Datawarrior	-1	-2	O=C([O-])CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)[N-]OCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
1.95	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC
9.52	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC
2.77	Datawarrior	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
10.15	Datawarrior	-1	-2	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	O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1[O-]	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
7.95	Datawarrior	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
2.12	Datawarrior	1	0	O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O	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-]	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
11.2	Datawarrior	-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
5.75	Datawarrior	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
7.5	Datawarrior	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
8.9	Datawarrior	1	0	CC[NH+](CC)CCOC(=O)c1ccccc1	CCN(CC)CCOC(=O)c1ccccc1	mol1766	CCN(CC)CCOC(=O)c1ccccc1
4.75	Datawarrior	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
10.0	Datawarrior	1	0	C[NH+](C)CCCCC(=O)Oc1ccccc1	CN(C)CCCCC(=O)Oc1ccccc1	mol14462	CN(C)CCCCC(=O)Oc1ccccc1
9.53	Datawarrior	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
7.66	Datawarrior	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
9.69	Datawarrior	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
11.48	Datawarrior	0	-1	C[NH+](C)Cc1cc(CC(C)(C)C)ccc1[O-],CN(C)Cc1cc(CC(C)(C)C)ccc1O	CN(C)Cc1cc(CC(C)(C)C)ccc1[O-]	mol14466	CN(C)Cc1cc(CC(C)(C)C)ccc1O
8.66	Datawarrior	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
5.13	Datawarrior	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
11.76	Datawarrior	0	-1	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
2.4	Datawarrior	1	0	COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)O	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)[O-]	mol14469	COC(=O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1C(C)O
9.41	Datawarrior	0	-1	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)[O-]	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)[O-]	mol14469	COC(=O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1C(C)O
1.8	Datawarrior	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
6.5	Datawarrior	-1	-2	CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1,CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1	CCO[P@](=O)([O-])[N-]S(=O)(=O)c1ccccc1	mol14470	CCOP(=O)(O)NS(=O)(=O)c1ccccc1
3.1	Datawarrior	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
6.8	Datawarrior	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
4.8	Datawarrior	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
9.55	Datawarrior	1	0	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	CCN(CC)CCNc1cc(C)nc(N)n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.6	Datawarrior	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
9.8	Datawarrior	1	0	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	CCN(CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.97	Datawarrior	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
5.5	Datawarrior	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
4.6	Datawarrior	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
9.56	Datawarrior	0	-1	C[NH+](C)Cc1ccc(NC(=O)/C=N/[O-])cc1,CN(C)Cc1ccc(NC(=O)/C=N/O)cc1	CN(C)Cc1ccc(NC(=O)/C=N/[O-])cc1	mol14477	CN(C)Cc1ccc(NC(=O)/C=N/O)cc1
8.43	Datawarrior	1	0	C[NH+](C)Cc1ccc(NC(=O)/C=N/O)cc1,CN(C)Cc1ccc(NC(=O)/C=[NH+]/O)cc1	C[NH+](C)Cc1ccc(NC(=O)/C=N/[O-])cc1,CN(C)Cc1ccc(NC(=O)/C=N/O)cc1	mol14477	CN(C)Cc1ccc(NC(=O)/C=N/O)cc1
9.12	Datawarrior	0	-1	CN(C)Cc1cccc(NC(=O)/C=N/O)c1,C[NH+](C)Cc1cccc(NC(=O)/C=N/[O-])c1	CN(C)Cc1cccc(NC(=O)/C=N/[O-])c1	mol14478	CN(C)Cc1cccc(NC(=O)/C=N/O)c1
8.28	Datawarrior	1	0	C[NH+](C)Cc1cccc(NC(=O)/C=N/O)c1,CN(C)Cc1cccc(NC(=O)/C=[NH+]/O)c1	CN(C)Cc1cccc(NC(=O)/C=N/O)c1,C[NH+](C)Cc1cccc(NC(=O)/C=N/[O-])c1	mol14478	CN(C)Cc1cccc(NC(=O)/C=N/O)c1
9.49	Datawarrior	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
10.8	Datawarrior	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
3.11	Datawarrior	1	0	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1	C[N+](C)(C)[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol14480	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1
3.16	Datawarrior	1	0	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1	C[N+](C)(C)[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol14481	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1
3.52	Datawarrior	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
2.01	Datawarrior	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
9.61	Datawarrior	-1	-2	[O-]C(O)=C1c2ccccc2-c2ccccc21	[O-]C([O-])=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
8.04	Datawarrior	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
11.47	Datawarrior	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
3.24	Datawarrior	0	-1	O=C(O)[C@]12C[C@@]3(F)C[C@](F)(C[C@](F)(C3)C1)C2	O=C([O-])[C@]12C[C@@]3(F)C[C@](F)(C[C@](F)(C3)C1)C2	mol14485	O=C(O)C12CC3(F)CC(F)(CC(F)(C3)C1)C2
3.38	Datawarrior	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
3.44	Datawarrior	-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
2.71	Datawarrior	-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
8.42	Datawarrior	0	-1	c1coc(CSc2ncnc3nc[nH]c23)c1	c1coc(CSc2ncnc3nc[n-]c23)c1	mol14489	c1coc(CSc2ncnc3nc[nH]c23)c1
5.99	Datawarrior	0	-1	O=C1c2ncnc([O-])c2C(=O)c2[nH+]c[nH]c21,O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21,O=C1c2[nH]cnc2C(=O)c2c([O-])nc[nH+]c21	O=C1c2ncnc(O)c2C(=O)c2nc[n-]c21,O=C1c2ncnc([O-])c2C(=O)c2nc[nH]c21	mol14490	O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21
11.01	Datawarrior	1	0	Cn1c2ccccc2c(=[NH2+])c2ccccc21	Cn1c2ccccc2c(=N)c2ccccc21	mol14491	Cn1c2ccccc2c(=N)c2ccccc21
4.62	Datawarrior	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
5.94	Datawarrior	1	0	Cc1ccnc2c1ccc1c(C)cc[nH+]c12	Cc1ccnc2c1ccc1c(C)ccnc12	mol5092	Cc1ccnc2c1ccc1c(C)ccnc12
5.71	Datawarrior	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
4.98	Datawarrior	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
5.62	Datawarrior	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.23	Datawarrior	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.57	Datawarrior	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
5.44	Datawarrior	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
6.02	Datawarrior	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
7.14	Datawarrior	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
10.35	Datawarrior	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
6.15	Datawarrior	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
5.96	Datawarrior	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
3.9	Datawarrior	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
3.03	Datawarrior	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
6.95	Datawarrior	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.74	Datawarrior	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
7.45	Datawarrior	1	0	Cc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol14493	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2
7.26	Datawarrior	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
3.4	Datawarrior	1	0	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	Nc1cccc(-c2nc3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
0.07	Datawarrior	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
2.6	Datawarrior	1	0	[NH3+]c1ccccc1-c1nc2ccccc2s1,Nc1ccccc1-c1[nH+]c2ccccc2s1	Nc1ccccc1-c1nc2ccccc2s1	mol14495	Nc1ccccc1-c1nc2ccccc2s1
-1.8	Datawarrior	2	1	[NH3+]c1ccccc1-c1[nH+]c2ccccc2s1	[NH3+]c1ccccc1-c1nc2ccccc2s1,Nc1ccccc1-c1[nH+]c2ccccc2s1	mol14495	Nc1ccccc1-c1nc2ccccc2s1
3.0	Datawarrior	1	0	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	Nc1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
0.1	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
-1.62	Datawarrior	1	0	[O-][n+]1c2ccccc2[n+](O)c2ccccc21	[O-][n+]1c2ccccc2[n+]([O-])c2ccccc21	mol14497	[O-][n+]1c2ccccc2[n+](O)c2ccccc21
9.26	Datawarrior	0	-1	CN1c2ccccc2[NH2+]c2c([O-])cccc21,CN1c2ccccc2Nc2c(O)cccc21,C[NH+]1c2ccccc2Nc2c([O-])cccc21	CN1c2ccccc2Nc2c([O-])cccc21	mol14498	CN1c2ccccc2Nc2c(O)cccc21
10.1	Datawarrior	0	-1	CN1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2Nc2ccc([O-])cc21	CN1c2ccccc2Nc2ccc([O-])cc21	mol14500	CN1c2ccccc2Nc2ccc(O)cc21
1.0	Datawarrior	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
7.2	Datawarrior	0	-1	Cc1ccc2[nH+]c3ccc([O-])cc3nc2c1,Cc1ccc2nc3ccc([O-])cc3[nH+]c2c1,Cc1ccc2nc3ccc(O)cc3nc2c1	Cc1ccc2nc3ccc([O-])cc3nc2c1	mol14501	Cc1ccc2nc3ccc(O)cc3nc2c1
14.56	Datawarrior	0	-1	COc1ccc2[nH]c3c(C)nccc3c2c1	COc1ccc2[n-]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
7.09	Datawarrior	1	0	COc1ccc2[nH]c3c(C)[nH+]ccc3c2c1	COc1ccc2[nH]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
14.54	Datawarrior	0	-1	COc1ccc2[nH]c3c(c2c1)CCN=C3C	COc1ccc2[n-]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
9.21	Datawarrior	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
13.46	Datawarrior	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.73	Datawarrior	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
15.34	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
9.72	Datawarrior	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
15.6	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3
7.71	Datawarrior	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
4.85	Datawarrior	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
7.05	Datawarrior	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
6.63	Datawarrior	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
3.0	Datawarrior	1	0	C[n+]1c2ccccc2nc2ccc(O)cc21,C[n+]1c2ccccc2[nH+]c2ccc([O-])cc21	C[n+]1c2ccccc2nc2ccc([O-])cc21	mol14507	C[n+]1c2ccccc2nc2ccc(O)cc21
10.85	Datawarrior	0	-1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	[O-]c1cc2ccccc2cc1C1=NCCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
7.01	Datawarrior	1	0	Oc1cc2ccccc2cc1C1=[NH+]CCN1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
5.61	Datawarrior	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
7.44	Datawarrior	0	-1	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
5.26	Datawarrior	-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
6.59	Datawarrior	-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
2.6	Datawarrior	1	0	Nc1nc[nH+]c2c1nnn2Cc1ccco1,Nc1ncnc2c1[nH+]nn2Cc1ccco1,Nc1ncnc2c1n[nH+]n2Cc1ccco1,[NH3+]c1ncnc2c1nnn2Cc1ccco1,Nc1[nH+]cnc2c1nnn2Cc1ccco1	Nc1ncnc2c1nnn2Cc1ccco1	mol14509	Nc1ncnc2c1nnn2Cc1ccco1
4.5	Datawarrior	1	0	Cc1ccc2[nH+]c3ccc(C)cc3cc2c1	Cc1ccc2nc3ccc(C)cc3cc2c1	mol14510	Cc1ccc2nc3ccc(C)cc3cc2c1
-0.48	Datawarrior	1	0	Cc1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol14511	Cc1ccc(N(CC2CO2)CC2CO2)cc1
5.75	Datawarrior	1	0	c1ccc(C[NH+](C[C@H]2CO2)C[C@H]2CO2)cc1	c1ccc(CN(C[C@H]2CO2)C[C@H]2CO2)cc1	mol14512	c1ccc(CN(CC2CO2)CC2CO2)cc1
3.82	Datawarrior	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
7.0	Datawarrior	1	0	COc1c2ccccc2[nH+]c2ccccc12	COc1c2ccccc2nc2ccccc12	mol5013	COc1c2ccccc2nc2ccccc12
3.48	Datawarrior	1	0	c1ccc(C2=[NH+]c3ccccc3CO2)cc1	c1ccc(C2=Nc3ccccc3CO2)cc1	mol14513	c1ccc(C2=Nc3ccccc3CO2)cc1
2.38	Datawarrior	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
3.98	Datawarrior	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
9.2	Datawarrior	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.89	Datawarrior	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
4.19	Datawarrior	1	0	Nc1[nH+]cnc2c1ncn2C1CCCCC1,[NH3+]c1ncnc2c1ncn2C1CCCCC1,Nc1ncnc2c1[nH+]cn2C1CCCCC1,Nc1nc[nH+]c2c1ncn2C1CCCCC1	Nc1ncnc2c1ncn2C1CCCCC1	mol14514	Nc1ncnc2c1ncn2C1CCCCC1
3.92	Datawarrior	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
4.2	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1,c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1,c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
10.2	Datawarrior	0	-1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	c1nc(NC2CCCCC2)c2[n-]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
4.01	Datawarrior	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
10.0	Datawarrior	0	-1	c1coc(CNc2ncnc3nc[nH]c23)c1	c1coc(CNc2ncnc3nc[n-]c23)c1	mol11324	c1coc(CNc2ncnc3nc[nH]c23)c1
3.8	Datawarrior	1	0	c1coc(CNc2[nH+]cnc3nc[nH]c23)c1,c1coc(CNc2ncnc3[nH+]c[nH]c23)c1,c1coc(C[NH2+]c2ncnc3nc[nH]c23)c1,c1coc(CNc2nc[nH+]c3nc[nH]c23)c1	c1coc(CNc2ncnc3nc[nH]c23)c1	mol11324	c1coc(CNc2ncnc3nc[nH]c23)c1
10.12	Datawarrior	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
9.46	Datawarrior	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
10.14	Datawarrior	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
9.39	Datawarrior	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
11.49	Datawarrior	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
11.0	Datawarrior	1	0	Nc1c2ccccc2nc2cccc([NH3+])c12,Nc1cccc2[nH+]c3ccccc3c(N)c12,Nc1cccc2nc3ccccc3c([NH3+])c12	Nc1cccc2nc3ccccc3c(N)c12	mol14517	Nc1cccc2nc3ccccc3c(N)c12
4.47	Datawarrior	1	0	Cn1c(-c2ccccn2)[nH+]c2ccccc21,Cn1c(-c2cccc[nH+]2)nc2ccccc21	Cn1c(-c2ccccn2)nc2ccccc21	mol14518	Cn1c(-c2ccccn2)nc2ccccc21
-1.27	Datawarrior	2	1	Cn1c(-c2cccc[nH+]2)[nH+]c2ccccc21	Cn1c(-c2ccccn2)[nH+]c2ccccc21,Cn1c(-c2cccc[nH+]2)nc2ccccc21	mol14518	Cn1c(-c2ccccn2)nc2ccccc21
6.18	Datawarrior	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
4.84	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n2ccnc12,Cc1cc(-c2ccccc2)nn2cc[nH+]c12	Cc1cc(-c2ccccc2)nn2ccnc12	mol14519	Cc1cc(-c2ccccc2)nn2ccnc12
5.09	Datawarrior	1	0	Cc1cn2nc(-c3ccccc3)ccc2[nH+]1,Cc1cn2[nH+]c(-c3ccccc3)ccc2n1	Cc1cn2nc(-c3ccccc3)ccc2n1	mol14520	Cc1cn2nc(-c3ccccc3)ccc2n1
9.65	Datawarrior	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
8.11	Datawarrior	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
7.65	Datawarrior	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
9.3	Datawarrior	1	0	Nc1c2ccccc2nc2c([NH3+])cccc12,Nc1c2ccccc2[nH+]c2c(N)cccc12,Nc1cccc2c([NH3+])c3ccccc3nc12	Nc1c2ccccc2nc2c(N)cccc12	mol14521	Nc1c2ccccc2nc2c(N)cccc12
4.8	Datawarrior	1	0	Cc1ccc2[nH+]c3ccc(N)cc3nc2c1,Cc1ccc2nc3ccc(N)cc3[nH+]c2c1,Cc1ccc2nc3ccc([NH3+])cc3nc2c1	Cc1ccc2nc3ccc(N)cc3nc2c1	mol14522	Cc1ccc2nc3ccc(N)cc3nc2c1
2.26	Datawarrior	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
8.89	Datawarrior	1	0	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	C[n+]1ccc(-c2nc3ccccc3[n-]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
4.75	Datawarrior	0	-1	Cc1cc(C)c2c(O)c(CC(=O)O)oc2c1	Cc1cc(C)c2c([O-])c(CC(=O)O)oc2c1,Cc1cc(C)c2c(O)c(CC(=O)[O-])oc2c1	mol14524	Cc1cc(C)c2c(O)c(CC(=O)O)oc2c1
3.3	Datawarrior	0	-1	O=C(O)c1cc(-c2ccccc2)oc(=O)c1	O=C([O-])c1cc(-c2ccccc2)oc(=O)c1	mol14525	O=C(O)c1cc(-c2ccccc2)oc(=O)c1
1.51	Datawarrior	0	-1	O=C(O)c1cc(=O)cc(-c2ccccc2)o1	O=C([O-])c1cc(=O)cc(-c2ccccc2)o1	mol11652	O=C(O)c1cc(=O)cc(-c2ccccc2)o1
4.46	Datawarrior	0	-1	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C([O-])Cc1ccc(-c2ccccc2)cc1	mol14526	O=C(O)Cc1ccc(-c2ccccc2)cc1
4.78	Datawarrior	0	-1	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O	C/C=C/C1=C([O-])C(=O)c2ccccc2C1=O	mol14530	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O
7.74	Datawarrior	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
3.95	Datawarrior	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
3.53	Datawarrior	0	-1	O=C(O)c1ccccc1Oc1ccccc1	O=C([O-])c1ccccc1Oc1ccccc1	mol986	O=C(O)c1ccccc1Oc1ccccc1
4.52	Datawarrior	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
6.6	Datawarrior	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
5.0	Datawarrior	0	-1	O=C([O-])CCc1n[nH+]nn1-c1ccccc1,O=C(O)CCc1nnnn1-c1ccccc1,O=C([O-])CCc1nn[nH+]n1-c1ccccc1,O=C([O-])CCc1[nH+]nnn1-c1ccccc1	O=C([O-])CCc1nnnn1-c1ccccc1	mol14532	O=C(O)CCc1nnnn1-c1ccccc1
6.9	Datawarrior	0	-1	COc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,COc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2O)n1	COc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol14533	COc1cc(C)nc(-n2nc(C)cc2O)n1
10.3	Datawarrior	-1	-2	Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)[nH+]1	Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)n1	mol14534	Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1
5.5	Datawarrior	0	-1	Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)[nH+]1,Cc1cc(O)n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)[nH+]1,Cc1cc([O-])n(-c2nc(O)c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c(O)[nH+]2)n1,Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)[nH+]1	Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)[nH+]1	mol14534	Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1
7.7	Datawarrior	0	-1	NS(=O)(=O)c1nnc(Nc2ccccc2)s1	[NH-]S(=O)(=O)c1nnc(Nc2ccccc2)s1	mol14535	NS(=O)(=O)c1nnc(Nc2ccccc2)s1
11.11	Datawarrior	-1	-2	[NH-]S(=O)(=O)c1nnc(Nc2ccccc2)s1	[NH-]S(=O)(=O)c1nnc([N-]c2ccccc2)s1	mol14535	NS(=O)(=O)c1nnc(Nc2ccccc2)s1
4.77	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nncs2)cc1	mol4255	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
2.15	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2n[nH+]cs2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH+]ncs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nncs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nncs2)cc1	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1	mol4255	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
9.72	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2ncc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)cc1	mol14536	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
2.5	Datawarrior	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
9.7	Datawarrior	1	0	C(=C/C[NH+]1CCCCC1)\CN1CCCCC1	C(=C/CN1CCCCC1)\CN1CCCCC1	mol14537	C(=C/CN1CCCCC1)\CN1CCCCC1
7.9	Datawarrior	2	1	C(=C/C[NH+]1CCCCC1)\C[NH+]1CCCCC1	C(=C/C[NH+]1CCCCC1)\CN1CCCCC1	mol14537	C(=C/CN1CCCCC1)\CN1CCCCC1
12.1	Datawarrior	1	0	C[C@@H]1CC(/C=C2\CC(C)(C)C[NH2+]2)=NC1(C)C,C[C@@H]1CC(/C=C2\CC(C)(C)CN2)=[NH+]C1(C)C	C[C@@H]1CC(/C=C2\CC(C)(C)CN2)=NC1(C)C	mol14538	CC1CC(/C=C2\CC(C)(C)CN2)=NC1(C)C
12.13	Datawarrior	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
8.3	Datawarrior	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
3.7	Datawarrior	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.1	Datawarrior	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
5.0	Datawarrior	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
3.8	Datawarrior	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
4.9	Datawarrior	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
3.7	Datawarrior	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.64	Datawarrior	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
3.38	Datawarrior	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
4.7	Datawarrior	0	-1	CCOC(=O)N1CCc2noc(O)c2CC1,CCOC(=O)N1CCc2[nH+]oc([O-])c2CC1	CCOC(=O)N1CCc2noc([O-])c2CC1	mol14539	CCOC(=O)N1CCc2noc(O)c2CC1
1.41	Datawarrior	1	0	O=C(O)c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.67	Datawarrior	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
9.01	Datawarrior	0	-1	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol14541	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
8.61	Datawarrior	1	0	c1coc(CNCC[NH2+]Cc2ccco2)c1	c1coc(CNCCNCc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
5.74	Datawarrior	2	1	c1coc(C[NH2+]CC[NH2+]Cc2ccco2)c1	c1coc(CNCC[NH2+]Cc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
-1.27	Datawarrior	1	0	O=[N+]([O-])c1cccc([NH2+]c2ccccc2)c1	O=[N+]([O-])c1cccc(Nc2ccccc2)c1	mol14542	O=[N+]([O-])c1cccc(Nc2ccccc2)c1
-2.5	Datawarrior	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
8.2	Datawarrior	0	-1	O=S(=O)(Nc1ccccn1)c1ccccc1	O=S(=O)([N-]c1ccccn1)c1ccccc1	mol11642	O=S(=O)(Nc1ccccn1)c1ccccc1
4.1	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(CCl)n2C	COc1ccc(OC)c2c1nc(CCl)n2C	mol14543	COc1ccc(OC)c2c1nc(CCl)n2C
7.41	Datawarrior	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
6.07	Datawarrior	1	0	CCOc1ccc2[nH]c(CC(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(CC(C)C)nc2c1	mol14544	CCOc1ccc2[nH]c(CC(C)C)nc2c1
5.9	Datawarrior	1	0	COc1ccc([NH2+]c2ccc(N)cc2)cc1,COc1ccc(Nc2ccc([NH3+])cc2)cc1	COc1ccc(Nc2ccc(N)cc2)cc1	mol14545	COc1ccc(Nc2ccc(N)cc2)cc1
1.44	Datawarrior	1	0	CN(C(=O)c1ccccc1)c1cccc[nH+]1	CN(C(=O)c1ccccc1)c1ccccn1	mol1279	CN(C(=O)c1ccccc1)c1ccccn1
8.2	Datawarrior	0	-1	CCCCc1c(-c2ccccc2)n[nH]c1O,CCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCc1c(-c2ccccc2)n[n-]c1O	mol14546	CCCCc1c(-c2ccccc2)n[nH]c1O
3.66	Datawarrior	1	0	CN(C(=O)c1ccccc1)c1ccc[nH+]c1	CN(C(=O)c1ccccc1)c1cccnc1	mol3751	CN(C(=O)c1ccccc1)c1cccnc1
3.8	Datawarrior	1	0	NC(=O)[C@H](c1ccccc1)c1cccc[nH+]1	NC(=O)[C@H](c1ccccc1)c1ccccn1	mol14549	NC(=O)C(c1ccccc1)c1ccccn1
9.89	Datawarrior	1	0	Cn1ccc(=[NH+]C(=O)c2ccccc2)cc1	Cn1ccc(=NC(=O)c2ccccc2)cc1	mol3625	Cn1ccc(=NC(=O)c2ccccc2)cc1
7.85	Datawarrior	1	0	O=C(C[NH+]1CCCCC1)Nc1ccccc1	O=C(CN1CCCCC1)Nc1ccccc1	mol14550	O=C(CN1CCCCC1)Nc1ccccc1
4.68	Datawarrior	1	0	CN(C(=O)c1ccccc1)c1cc[nH+]cc1	CN(C(=O)c1ccccc1)c1ccncc1	mol3752	CN(C(=O)c1ccccc1)c1ccncc1
2.92	Datawarrior	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.37	Datawarrior	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.06	Datawarrior	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	mol14551	CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1
9.3	Datawarrior	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	mol14552	O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
9.47	Datawarrior	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])cc2)N1	mol14553	O=C1CNC(=O)C(Cc2ccc(O)cc2)N1
6.98	Datawarrior	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.0	Datawarrior	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.24	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(CO)n2C	COc1ccc(OC)c2c1nc(CO)n2C	mol14554	COc1ccc(OC)c2c1nc(CO)n2C
6.0	Datawarrior	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
8.22	Datawarrior	0	-1	Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1[O-]	Nc1n[nH]c(N)c1/N=N/c1ccccc1[O-],Nc1n[n-]c(N)c1/N=N/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
3.51	Datawarrior	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
7.81	Datawarrior	1	0	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	Nc1[nH][nH+]c(N)c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c(N)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
3.48	Datawarrior	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
6.82	Datawarrior	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1	mol3476	Cc1cc(C)cc(C(=N)c2ccccc2)c1
6.79	Datawarrior	1	0	Cc1ccc(C)c(C(=[NH2+])c2ccccc2)c1	Cc1ccc(C)c(C(=N)c2ccccc2)c1	mol3474	Cc1ccc(C)c(C(=N)c2ccccc2)c1
6.79	Datawarrior	1	0	Cc1ccc(C(=[NH2+])c2ccccc2)c(C)c1	Cc1ccc(C(=N)c2ccccc2)c(C)c1	mol3473	Cc1ccc(C(=N)c2ccccc2)c(C)c1
7.71	Datawarrior	1	0	Cc1cccc(C)c1C(=[NH2+])c1ccccc1	Cc1cccc(C)c1C(=N)c1ccccc1	mol3475	Cc1cccc(C)c1C(=N)c1ccccc1
10.29	Datawarrior	0	-1	Fc1cccc(NC(=S)c2ccccc2)c1	Fc1cccc([N-]C(=S)c2ccccc2)c1	mol14560	Fc1cccc(NC(=S)c2ccccc2)c1
10.77	Datawarrior	0	-1	Fc1ccc(NC(=S)c2ccccc2)cc1	Fc1ccc([N-]C(=S)c2ccccc2)cc1	mol14561	Fc1ccc(NC(=S)c2ccccc2)cc1
10.76	Datawarrior	0	-1	S=C(Nc1ccccc1)c1ccc(Cl)cc1	S=C([N-]c1ccccc1)c1ccc(Cl)cc1	mol14562	S=C(Nc1ccccc1)c1ccc(Cl)cc1
10.49	Datawarrior	0	-1	S=C(Nc1ccccc1)c1cccc(Br)c1	S=C([N-]c1ccccc1)c1cccc(Br)c1	mol14563	S=C(Nc1ccccc1)c1cccc(Br)c1
10.85	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1ccccc1	S=C([N-]c1ccc(Cl)cc1)c1ccccc1	mol14564	S=C(Nc1ccc(Cl)cc1)c1ccccc1
10.42	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1ccccc1	S=C([N-]c1ccc(Br)cc1)c1ccccc1	mol14565	S=C(Nc1ccc(Br)cc1)c1ccccc1
12.16	Datawarrior	0	-1	S=C(NCc1ccccc1)c1ccccc1	S=C([N-]Cc1ccccc1)c1ccccc1	mol14566	S=C(NCc1ccccc1)c1ccccc1
11.5	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccccc2)cc1	Cc1ccc(C(=S)[N-]c2ccccc2)cc1	mol14567	Cc1ccc(C(=S)Nc2ccccc2)cc1
10.21	Datawarrior	0	-1	Cc1ccccc1NC(=S)c1ccccc1	Cc1ccccc1[N-]C(=S)c1ccccc1	mol14568	Cc1ccccc1NC(=S)c1ccccc1
10.81	Datawarrior	0	-1	Cc1ccc(NC(=S)c2ccccc2)cc1	Cc1ccc([N-]C(=S)c2ccccc2)cc1	mol14569	Cc1ccc(NC(=S)c2ccccc2)cc1
10.87	Datawarrior	0	-1	Cc1ccccc1C(=S)Nc1ccccc1	Cc1ccccc1C(=S)[N-]c1ccccc1	mol14570	Cc1ccccc1C(=S)Nc1ccccc1
4.43	Datawarrior	1	0	[NH2+]=C(SCc1ccccc1)c1ccccc1	N=C(SCc1ccccc1)c1ccccc1	mol14571	N=C(SCc1ccccc1)c1ccccc1
7.87	Datawarrior	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
6.5	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)c1ccccc1	O=C(CCN1CCOCC1)c1ccccc1	mol14572	O=C(CCN1CCOCC1)c1ccccc1
8.85	Datawarrior	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
5.67	Datawarrior	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
8.22	Datawarrior	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
7.29	Datawarrior	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	COc1ccccc1C(=N)c1ccccc1	mol3477	COc1ccccc1C(=N)c1ccccc1
10.46	Datawarrior	1	0	[NH3+][C@H](c1ccccc1)[C@H](O)c1ccccc1	N[C@H](c1ccccc1)[C@H](O)c1ccccc1	mol14574	N[C@H](c1ccccc1)[C@H](O)c1ccccc1
9.23	Datawarrior	1	0	O=C(CC[NH+]1CCCCC1)c1ccccc1	O=C(CCN1CCCCC1)c1ccccc1	mol14575	O=C(CCN1CCCCC1)c1ccccc1
1.41	Datawarrior	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
6.59	Datawarrior	1	0	COc1cccc(C(=[NH2+])c2ccccc2)c1	COc1cccc(C(=N)c2ccccc2)c1	mol3478	COc1cccc(C(=N)c2ccccc2)c1
8.4	Datawarrior	1	0	C[n+]1ccccc1/C=C/c1ccc(O)cc1	C[n+]1ccccc1/C=C/c1ccc([O-])cc1	mol14579	C[n+]1ccccc1/C=C/c1ccc(O)cc1
11.12	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.97	Datawarrior	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
8.08	Datawarrior	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
5.13	Datawarrior	0	-1	O=C(c1ccccc1)c1ccc(=O)n(O)c1	O=C(c1ccccc1)c1ccc(=O)n([O-])c1	mol14585	O=C(c1ccccc1)c1ccc(=O)n(O)c1
6.73	Datawarrior	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O	O=[N+]([O-])c1cc(-c2ccccc2)ccc1[O-]	mol786	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
9.14	Datawarrior	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
9.01	Datawarrior	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
9.62	Datawarrior	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
3.58	Datawarrior	0	-1	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O	Cn1c(=O)c2[n-]c([N+](=O)[O-])nc2n(C)c1=O	mol14589	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O
1.6	Datawarrior	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
9.94	Datawarrior	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
10.42	Datawarrior	1	0	NC(=[NH2+])N(c1ccccc1)c1ccccc1	N=C(N)N(c1ccccc1)c1ccccc1	mol14592	N=C(N)N(c1ccccc1)c1ccccc1
3.04	Datawarrior	1	0	Cc1ccc(/N=[NH+]/c2ccc(N)cc2)cc1,Cc1ccc(/N=N/c2ccc([NH3+])cc2)cc1	Cc1ccc(/N=N/c2ccc(N)cc2)cc1	mol3389	Cc1ccc(/N=N/c2ccc(N)cc2)cc1
2.88	Datawarrior	1	0	Cc1cccc(/N=N/c2ccc([NH3+])cc2)c1,Cc1cccc(/N=[NH+]/c2ccc(N)cc2)c1	Cc1cccc(/N=N/c2ccc(N)cc2)c1	mol3388	Cc1cccc(/N=N/c2ccc(N)cc2)c1
4.2	Datawarrior	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
6.7	Datawarrior	1	0	CC[NH+]=c1sc(-c2ccccc2)nn1CC,CCN=c1sc(-c2ccccc2)[nH+]n1CC	CCN=c1sc(-c2ccccc2)nn1CC	mol14594	CCN=c1sc(-c2ccccc2)nn1CC
3.09	Datawarrior	1	0	CCN(CC)c1n[nH+]c(-c2ccccc2)s1,CCN(CC)c1[nH+]nc(-c2ccccc2)s1,CC[NH+](CC)c1nnc(-c2ccccc2)s1	CCN(CC)c1nnc(-c2ccccc2)s1	mol7592	CCN(CC)c1nnc(-c2ccccc2)s1
4.95	Datawarrior	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
2.2	Datawarrior	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
6.65	Datawarrior	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
7.25	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.35	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
5.91	Datawarrior	0	-1	O=S(=O)(Nc1ncccn1)c1ccccc1	O=S(=O)([N-]c1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
0.15	Datawarrior	1	0	O=S(=O)(Nc1nccc[nH+]1)c1ccccc1,O=S(=O)([NH2+]c1ncccn1)c1ccccc1	O=S(=O)(Nc1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
0.77	Datawarrior	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
0.18	Datawarrior	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
4.53	Datawarrior	1	0	COc1ccc(/N=[NH+]/c2ccncc2)cc1,COc1ccc(/N=N/c2cc[nH+]cc2)cc1	COc1ccc(/N=N/c2ccncc2)cc1	mol14599	COc1ccc(/N=N/c2ccncc2)cc1
2.2	Datawarrior	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
6.9	Datawarrior	0	-1	O=C(CCl)Nc1nnc(-c2ccccc2)s1	O=C([CH-]Cl)Nc1nnc(-c2ccccc2)s1,O=C(CCl)[N-]c1nnc(-c2ccccc2)s1	mol14601	O=C(CCl)Nc1nnc(-c2ccccc2)s1
5.85	Datawarrior	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
6.35	Datawarrior	-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
7.75	Datawarrior	-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
8.6	Datawarrior	-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
7.15	Datawarrior	-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
11.68	Datawarrior	0	-1	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[nH]n1	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[n-]n1	mol14607	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[nH]n1
6.5	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncco2)cc1	mol14608	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1
9.2	Datawarrior	1	0	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	N=C(N)Nc1nccc(-c2csc(N)n2)n1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.7	Datawarrior	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
11.28	Datawarrior	1	0	CCCCNCCCCCC[NH2+]CCCC	CCCCNCCCCCCNCCCC	mol3241	CCCCNCCCCCCNCCCC
11.01	Datawarrior	1	0	CC(C)(C)NCCCCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCCCCNC(C)(C)C	mol3242	CC(C)(C)NCCCCCCNC(C)(C)C
2.25	Datawarrior	-1	-2	N#CC(C#N)=C([C-](C#N)C#N)C(C#N)C#N	N#CC(C#N)=C([C-](C#N)C#N)[C-](C#N)C#N	mol14610	N#CC(C#N)=C(C(C#N)C#N)C(C#N)C#N
10.61	Datawarrior	1	0	CCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCN	mol3265	CCCCCCCCCCCCCCCN
9.2	Datawarrior	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
8.9	Datawarrior	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
8.2	Datawarrior	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
10.6	Datawarrior	0	-1	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	CCCCCCCCCCNCCC(=O)[O-]	mol14611	CCCCCCCCCCNCCC(=O)O
3.57	Datawarrior	1	0	CCCCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	mol14611	CCCCCCCCCCNCCC(=O)O
10.74	Datawarrior	0	-1	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	NCCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
4.21	Datawarrior	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
8.14	Datawarrior	1	0	C=CCN(CC=C)CCCNC(=O)/C=[NH+]/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/O	C=CCN(CC=C)CCCNC(=O)/C=N/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/[O-]	mol14613	C=CCN(CC=C)CCCNC(=O)/C=N/O
9.34	Datawarrior	0	-1	C=CCN(CC=C)CCCNC(=O)/C=N/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/[O-]	C=CCN(CC=C)CCCNC(=O)/C=N/[O-]	mol14613	C=CCN(CC=C)CCCNC(=O)/C=N/O
8.73	Datawarrior	1	0	CCC[NH+](CCC)CCCNC(=O)/C=N/O,CCCN(CCC)CCCNC(=O)/C=[NH+]/O	CCCN(CCC)CCCNC(=O)/C=N/O,CCC[NH+](CCC)CCCNC(=O)/C=N/[O-]	mol14614	CCCN(CCC)CCCNC(=O)/C=N/O
10.35	Datawarrior	0	-1	CCCN(CCC)CCCNC(=O)/C=N/O,CCC[NH+](CCC)CCCNC(=O)/C=N/[O-]	CCCN(CCC)CCCNC(=O)/C=N/[O-]	mol14614	CCCN(CCC)CCCNC(=O)/C=N/O
8.98	Datawarrior	1	0	C[NH+](C)CCCCCCCNC(=O)/C=N/O,CN(C)CCCCCCCNC(=O)/C=[NH+]/O	C[NH+](C)CCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCNC(=O)/C=N/O	mol14615	CN(C)CCCCCCCNC(=O)/C=N/O
10.47	Datawarrior	0	-1	C[NH+](C)CCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCNC(=O)/C=N/[O-]	mol14615	CN(C)CCCCCCCNC(=O)/C=N/O
2.15	Datawarrior	0	-1	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-])C[NH+](CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]	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	mol14616	O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
7.75	Datawarrior	-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
9.54	Datawarrior	1	0	CCN(CC)CCC[NH2+]S(=O)(=O)c1ccc(OC)c(OC)c1OC,CC[NH+](CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN(CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol14617	CCN(CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC
7.46	Datawarrior	1	0	C/C=C1/C[NH+]2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14,C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)[NH2+]c1ccccc14	C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14	mol14618	C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
10.1	Datawarrior	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	mol14619	COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
4.32	Datawarrior	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
4.25	Datawarrior	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
4.24	Datawarrior	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
4.19	Datawarrior	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
3.45	Datawarrior	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
6.2	Datawarrior	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
3.33	Datawarrior	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
1.1	Datawarrior	2	1	O=C(O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CC[NH+]1CCOCC1	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	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.07	Datawarrior	0	-1	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	O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
9.0	Datawarrior	1	0	CN(C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12,C[NH+](C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	mol14627	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12
4.16	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12	CN(C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12,C[NH+](C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	mol14627	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12
7.54	Datawarrior	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
7.73	Datawarrior	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
9.2	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1	mol14628	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1
5.1	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	mol14628	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1
10.04	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.89	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.4	Datawarrior	0	-1	CCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14630	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.28	Datawarrior	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
9.5	Datawarrior	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
6.1	Datawarrior	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
2.62	Datawarrior	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](NC(=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	mol14633	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
3.75	Datawarrior	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	mol14634	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.07	Datawarrior	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	mol14634	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.7	Datawarrior	0	-1	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@@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](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14635	O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
3.15	Datawarrior	0	-1	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@@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](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14635	O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
6.83	Datawarrior	1	0	CC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1320	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
8.4	Datawarrior	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
6.85	Datawarrior	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
2.5	Datawarrior	2	1	NC(=O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1	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	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
5.85	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1/N=N/c1ccccc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1/N=N/c1ccccc1	mol14638	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1/N=N/c1ccccc1
6.56	Datawarrior	1	0	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	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.2	Datawarrior	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
8.9	Datawarrior	0	-1	O=[N+]([O-])c1ccc([P@@](=O)(Nc2nccs2)Oc2ccccc2)cc1	O=[N+]([O-])c1ccc([P@@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol14640	O=[N+]([O-])c1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
4.6	Datawarrior	0	-1	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc([NH3+])cc3)C(=O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)[O-]	mol14641	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O
6.16	Datawarrior	1	0	COc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC	mol14642	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC
3.8	Datawarrior	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
8.7	Datawarrior	1	0	CCN1CCC[C@H]1C[NH2+]S(=O)(=O)c1ccc(OC)c(OC)c1OC,CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol14644	CCN1CCCC1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC
8.36	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	mol14645	CC1=C(CC(C)NCC(O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C
7.24	Datawarrior	1	0	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol14646	CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.54	Datawarrior	0	-1	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol14646	CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O
7.34	Datawarrior	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
8.8	Datawarrior	1	0	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.14	Datawarrior	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
3.1	Datawarrior	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)[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-])[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-])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](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-])[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]([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-])[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-])[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]([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)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
7.6	Datawarrior	-1	-2	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](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)[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]([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)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)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-])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)N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
10.3	Datawarrior	-2	-3	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](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](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-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
3.5	Datawarrior	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	mol14650	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
3.7	Datawarrior	1	0	c1ccc2cc(NCC[NH2+]c3ccc4ccccc4c3)ccc2c1	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1	mol14651	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1
1.8	Datawarrior	2	1	c1ccc2cc([NH2+]CC[NH2+]c3ccc4ccccc4c3)ccc2c1	c1ccc2cc(NCC[NH2+]c3ccc4ccccc4c3)ccc2c1	mol14651	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1
6.0	Datawarrior	0	-1	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc(O)ccc12,N#Cc1c(-c2[nH+]c3cc(Cl)ccc3o2)c(=O)oc2cc([O-])ccc12	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc([O-])ccc12	mol14652	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc(O)ccc12
8.26	Datawarrior	1	0	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	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.22	Datawarrior	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](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.67	Datawarrior	1	0	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,CC[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol14653	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
7.65	Datawarrior	1	0	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12
2.76	Datawarrior	2	1	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12,C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1([OH2+])C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12,C=C[C@]1([OH2+])CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1([OH2+])CN2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12
6.1	Datawarrior	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
3.37	Datawarrior	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]1O	mol14656	CCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
11.1	Datawarrior	-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
3.89	Datawarrior	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]1O)C(C)C	mol14658	CC(C)C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
8.04	Datawarrior	0	-1	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-]	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.91	Datawarrior	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
7.58	Datawarrior	0	-1	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C	CCCNc1ccncc1S(=O)(=O)[N-]C(=O)NC(C)C	mol14660	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C
6.62	Datawarrior	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
6.95	Datawarrior	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
11.8	Datawarrior	-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
10.22	Datawarrior	-2	-3	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-]	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
6.18	Datawarrior	-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
2.4	Datawarrior	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
9.46	Datawarrior	1	0	CCCCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCCCNCc1ccc(C)cc1	mol14663	CCCCCCCCCCCNCc1ccc(C)cc1
7.8	Datawarrior	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
7.07	Datawarrior	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
4.9	Datawarrior	0	-1	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(Cc2ccccc2)C(=O)c2ccccc21	mol14667	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
3.18	Datawarrior	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
-2.54	Datawarrior	1	0	Clc1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,Clc1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,Clc1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1	Clc1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	mol14669	Clc1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
6.17	Datawarrior	0	-1	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,COCc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O,COCc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O	COCc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14670	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
8.71	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
3.63	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.7	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.94	Datawarrior	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
2.69	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2nc[nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.91	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[n-]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.49	Datawarrior	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
3.81	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
5.72	Datawarrior	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	mol14675	O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
13.0	Datawarrior	-2	-3	O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[n-]1	O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3O)c2[n-]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](CO)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3[O-])c2[n-]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3O)c2[n-]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3[O-])c2[nH]1,O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H]([O-])[C@@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H]([O-])[C@@H]3O)c2[nH]1	mol14675	O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
8.05	Datawarrior	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
2.16	Datawarrior	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
10.65	Datawarrior	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
-3.31	Datawarrior	2	1	""	[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
9.55	Datawarrior	0	-1	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1,S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
8.65	Datawarrior	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
2.69	Datawarrior	2	1	Cc1ccc2c(c1)sc(-c1ccc([NH+](C)C)cc1)[n+]2C	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C	mol5766	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
4.7	Datawarrior	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	mol14677	Cc1cc2ncn([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2cc1C
4.58	Datawarrior	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	mol14678	Cc1cc2ncn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2cc1C
9.3	Datawarrior	1	0	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2nccc([C@@H](O)[C@H]3CCCCN3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
4.34	Datawarrior	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
3.71	Datawarrior	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
0.85	Datawarrior	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
3.22	Datawarrior	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
0.27	Datawarrior	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
4.76	Datawarrior	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
8.0	Datawarrior	0	-1	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14684	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
4.01	Datawarrior	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	mol14687	OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@H](O)[C@H]1O
0.35	Datawarrior	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
-0.61	Datawarrior	1	0	O=[N+]([O-])c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14689	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1
5.26	Datawarrior	1	0	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,CN(C)c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14690	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
3.82	Datawarrior	1	0	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,CN(C)c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14690	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
6.54	Datawarrior	2	1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@@H](Cc2c[nH+]c[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
5.56	Datawarrior	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
8.46	Datawarrior	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
1.26	Datawarrior	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
1.34	Datawarrior	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
3.9	Datawarrior	1	0	OC(c1ccccc1)(c1ccccc1)c1cccc[nH+]1	OC(c1ccccc1)(c1ccccc1)c1ccccn1	mol3718	OC(c1ccccc1)(c1ccccc1)c1ccccn1
9.94	Datawarrior	1	0	[NH3+]CCCCOc1c2ccccc2cc2ccccc12	NCCCCOc1c2ccccc2cc2ccccc12	mol14694	NCCCCOc1c2ccccc2cc2ccccc12
10.28	Datawarrior	0	-1	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C@H](C[O-])c1ccccc1,O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C-](CO)c1ccccc1	mol14695	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)C(CO)c1ccccc1
7.79	Datawarrior	1	0	CO[C@H]1C=CC2=CC[NH+]3CC[C@H](CO)C(=CCO)[C@]23C1	CO[C@H]1C=CC2=CCN3CC[C@H](CO)C(=CCO)[C@]23C1	mol14696	CO[C@H]1C=CC2=CCN3CC[C@H](CO)C(=CCO)[C@]23C1
8.42	Datawarrior	1	0	CO[C@H]1CC=C2CC[NH+]3CC[C@H](CO)C(=CCO)[C@]23C1	CO[C@H]1CC=C2CCN3CC[C@H](CO)C(=CCO)[C@]23C1	mol14697	CO[C@H]1CC=C2CCN3CC[C@H](CO)C(=CCO)[C@]23C1
7.8	Datawarrior	1	0	CO[C@H]1C=CC2=CC[NH+]3CCC(CO)=C(CCO)[C@]23C1	CO[C@H]1C=CC2=CCN3CCC(CO)=C(CCO)[C@]23C1	mol14698	CO[C@H]1C=CC2=CCN3CCC(CO)=C(CCO)[C@]23C1
8.69	Datawarrior	1	0	CO[C@H]1CC=C2CC[NH+]3CCC(CO)=C(CCO)[C@]23C1	CO[C@H]1CC=C2CCN3CCC(CO)=C(CCO)[C@]23C1	mol14699	CO[C@H]1CC=C2CCN3CCC(CO)=C(CCO)[C@]23C1
9.61	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2	mol14700	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2
8.34	Datawarrior	0	-1	[NH3+]c1nc([S-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[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](CO)[C@H](O)[C@@H]3O)c2[nH+]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)c2n1	mol14701	Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
7.68	Datawarrior	0	-1	Nc1nc([Se-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([SeH])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	Nc1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol14702	Nc1nc([SeH])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
12.3	Datawarrior	-1	-2	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[n-]1	COc1cc(C([NH-])=O)ccc1-c1nc2nn(C)cc2[n-]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
3.98	Datawarrior	1	0	COc1cc(C(N)=O)ccc1-c1[nH]c2cn(C)nc2[nH+]1,COc1cc(C(N)=O)ccc1-c1nc2[nH+]n(C)cc2[nH]1	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
11.74	Datawarrior	0	-1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[n-]1	mol14704	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1
3.8	Datawarrior	1	0	COc1cc(C(N)=O)ccc1-c1nc2c([nH]1)[nH+]cn2C,COc1cc(C(N)=O)ccc1-c1[nH]c2ncn(C)c2[nH+]1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1	mol14704	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1
8.91	Datawarrior	0	-1	COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[n-]c3n2)ccc1O	mol14705	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O
2.79	Datawarrior	1	0	COc1cc(/C=N/c2[nH+]cc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(/C=N/c2nc3[nH]c[nH+]c3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(/C=N/c2ncc3[nH+]c[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1O,COc1cc(/C=[NH+]/c2ncc3[nH+]c[nH]c3n2)ccc1[O-]	COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O	mol14705	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O
1.9	Datawarrior	2	1	[NH3+]c1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([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,Nc1[nH+]c(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	Nc1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	mol14706	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
9.41	Datawarrior	0	-1	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	Nc1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol14706	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
10.42	Datawarrior	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
-3.15	Datawarrior	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.4	Datawarrior	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
10.06	Datawarrior	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
9.5	Datawarrior	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
5.3	Datawarrior	2	1	C[NH+](C)CCCCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCCCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCCCN1C=Nc2cccc3cccc1c23	mol14709	CN(C)CCCCN1C=Nc2cccc3cccc1c23
5.53	Datawarrior	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
5.27	Datawarrior	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
6.16	Datawarrior	1	0	COc1ccc(-c2nc3c[nH+]ccc3n2C)c(OC)c1,COc1ccc(-c2[nH+]c3cnccc3n2C)c(OC)c1	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1	mol14711	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1
6.32	Datawarrior	0	-1	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.08	Datawarrior	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
6.12	Datawarrior	1	0	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
12.25	Datawarrior	0	-1	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	C[N-]C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
3.91	Datawarrior	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
3.89	Datawarrior	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
6.16	Datawarrior	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
3.7	Datawarrior	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
2.88	Datawarrior	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
6.8	Datawarrior	0	-1	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1	O=C([N-]c1nnc(-c2ccccc2)s1)c1ccccc1	mol14722	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1
4.16	Datawarrior	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
3.76	Datawarrior	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
3.76	Datawarrior	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
3.28	Datawarrior	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	mol14726	O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](O)[C@H](O)[C@H]1O
3.02	Datawarrior	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	mol14727	O=C(O)[C@@H]1O[C@H](Oc2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O
6.77	Datawarrior	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
6.99	Datawarrior	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
4.43	Datawarrior	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
6.91	Datawarrior	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
6.39	Datawarrior	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
4.86	Datawarrior	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
7.32	Datawarrior	0	-1	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C	CCOC(=O)c1n[n-]c2c(c1=O)c(=O)n(C)c(=O)n2C	mol11586	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C
8.31	Datawarrior	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
9.4	Datawarrior	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
5.2	Datawarrior	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
9.0	Datawarrior	-1	-2	O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=C([O-])c1cc([O-])nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14735	O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
4.02	Datawarrior	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
2.25	Datawarrior	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
5.15	Datawarrior	0	-1	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	O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],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-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
3.12	Datawarrior	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
10.15	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
12.06	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
2.28	Datawarrior	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
5.15	Datawarrior	0	-1	O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
3.14	Datawarrior	1	0	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	O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
10.16	Datawarrior	-2	-3	O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
12.16	Datawarrior	-2	-3	O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.28	Datawarrior	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
5.2	Datawarrior	0	-1	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
3.15	Datawarrior	1	0	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	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
10.17	Datawarrior	-2	-3	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
12.15	Datawarrior	-2	-3	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
10.07	Datawarrior	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
10.5	Datawarrior	-1	-2	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
7.0	Datawarrior	0	-1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
10.35	Datawarrior	-1	-2	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
6.98	Datawarrior	0	-1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
1.8	Datawarrior	1	0	CC(C)(S)[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
2.81	Datawarrior	1	0	CC(C)(S)[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
10.2	Datawarrior	0	-1	CCCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol14742	CCCCCCCCc1c(-c2ccccc2)n[nH]c1O
5.61	Datawarrior	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
9.1	Datawarrior	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
9.2	Datawarrior	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
8.7	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC	mol14745	CCN1CCCC1CNC(=O)c1c(O)cccc1OC
9.54	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC	mol14745	CCN1CCCC1CNC(=O)c1c(O)cccc1OC
11.04	Datawarrior	0	-1	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.82	Datawarrior	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
10.02	Datawarrior	1	0	CC(C)[NH+](CCc1ccccc1)CCc1ccccc1	CC(C)N(CCc1ccccc1)CCc1ccccc1	mol14747	CC(C)N(CCc1ccccc1)CCc1ccccc1
11.2	Datawarrior	0	-1	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1	C[C@@H]1C[C-]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)[N-]C(=O)C2)C(=O)[C@@H](C)C1,C[C@@H]1C[C@@H]([C@H]([O-])CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,C[C-]1C[C@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O	mol12046	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
7.12	Datawarrior	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
10.87	Datawarrior	-1	-2	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1[O-]	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
7.93	Datawarrior	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
10.4	Datawarrior	-1	-2	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
6.87	Datawarrior	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
11.69	Datawarrior	-1	-2	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
2.84	Datawarrior	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
7.52	Datawarrior	1	0	CC[NH+](CC)CCOC(=O)c1ccc2ccccc2c1	CCN(CC)CCOC(=O)c1ccc2ccccc2c1	mol14752	CCN(CC)CCOC(=O)c1ccc2ccccc2c1
7.5	Datawarrior	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@@H](C(=O)c1ccc([O-])cc1)N(C)Cc1ccccc1	mol14753	CC(C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1
7.63	Datawarrior	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
8.5	Datawarrior	1	0	Cc1ccc([C@@H](OCC[NH+](C)C)c2ccccc2)cc1	Cc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1	mol14755	Cc1ccc(C(OCCN(C)C)c2ccccc2)cc1
11.34	Datawarrior	1	0	CC(C)C[NH2+][C@H](c1ccccc1)[C@H](O)c1ccccc1	CC(C)CN[C@H](c1ccccc1)[C@H](O)c1ccccc1	mol14756	CC(C)CN[C@H](c1ccccc1)[C@H](O)c1ccccc1
8.75	Datawarrior	1	0	C[NH+](C)CCOC(C)(c1ccccc1)c1ccccc1	CN(C)CCOC(C)(c1ccccc1)c1ccccc1	mol14757	CN(C)CCOC(C)(c1ccccc1)c1ccccc1
8.64	Datawarrior	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
2.86	Datawarrior	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
2.39	Datawarrior	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
2.87	Datawarrior	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
3.3	Datawarrior	1	0	[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]1O,[NH3+]c1ccccc1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	mol14761	Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
2.97	Datawarrior	1	0	[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,[NH3+]c1cccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1	mol14762	Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
3.1	Datawarrior	1	0	[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](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	mol14763	Nc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
10.71	Datawarrior	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
2.6	Datawarrior	1	0	CCc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1C,CCc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1C	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C	mol14765	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C
2.59	Datawarrior	2	1	CCc1cc(/N=[NH+]/c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)ccc1C,CCc1cc(/[NH+]=N/c2ccc([NH+](C)C)cc2)ccc1C	CCc1cc(/N=N/c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(/N=[NH+]/c2ccc(N(C)C)cc2)ccc1C	mol14766	CCc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1C
10.25	Datawarrior	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.94	Datawarrior	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.7	Datawarrior	0	-1	CCO[P@@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CCO[P@@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol14767	CCOP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
5.96	Datawarrior	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
9.87	Datawarrior	1	0	Oc1ccccc1CN1CCCNCCC[NH2+]CCC1,Oc1ccccc1C[NH+]1CCCNCCCNCCC1,[O-]c1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1CN1CCCNCCCNCCC1,[O-]c1ccccc1CN1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCCNCCCNCCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
6.64	Datawarrior	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
2.36	Datawarrior	1	0	C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1,C1COCCOCc2nc([nH+][nH]2)COCCOCCO1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.55	Datawarrior	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
2.03	Datawarrior	1	0	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol14771	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
4.95	Datawarrior	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	mol14772	CCCCCCCC/C=C\CCCCCCCC(=O)O
5.01	Datawarrior	0	-1	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)[O-]	mol14773	CCCCCCCCCCCCCCCCCC(=O)O
6.7	Datawarrior	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
6.5	Datawarrior	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol14775	CCCCCCCCCCCCN(CCO)CC(C)O
4.82	Datawarrior	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
4.9	Datawarrior	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.72	Datawarrior	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
9.97	Datawarrior	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
4.9	Datawarrior	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
5.7	Datawarrior	1	0	OCc1ccc(-c2[nH+]ccc3c2[nH]c2ccccc23)o1	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1	mol14777	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
8.57	Datawarrior	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	mol14778	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21
8.47	Datawarrior	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[n-]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol14779	CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
7.85	Datawarrior	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	mol14780	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3.28	Datawarrior	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	mol14780	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
8.49	Datawarrior	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[n-]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3.25	Datawarrior	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	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
7.18	Datawarrior	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
6.38	Datawarrior	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
8.29	Datawarrior	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
7.58	Datawarrior	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
8.92	Datawarrior	0	-1	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
7.08	Datawarrior	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
2.0	Datawarrior	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
6.27	Datawarrior	-2	-3	O=C([O-])CN(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-])CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)O)c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C([O-])CN(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)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(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,O=C([O-])CN(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(CN(CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(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-])c1[O-]	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
11.6	Datawarrior	-4	-5	O=C([O-])CN(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(CN(CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)[O-])c1[O-]	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
2.2	Datawarrior	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
6.2	Datawarrior	0	-1	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol14787	CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.0	Datawarrior	1	0	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc([NH3+])nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)[nH+]c3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	mol14788	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C
3.9	Datawarrior	2	1	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)[nH+]c3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	mol14789	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C
3.41	Datawarrior	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
6.7	Datawarrior	0	-1	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14791	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
9.2	Datawarrior	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
7.99	Datawarrior	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
6.54	Datawarrior	1	0	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1O,NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O,NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
10.16	Datawarrior	-1	-2	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
11.0	Datawarrior	0	-1	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1O,NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O,NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
1.89	Datawarrior	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
5.08	Datawarrior	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
6.95	Datawarrior	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
3.6	Datawarrior	2	1	c1ccc(Cc2cc(-c3ccccc3)[nH+][nH+]c2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCC[NH+]2CCOCC2)cc1	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	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.7	Datawarrior	1	0	CNC(=O)/C=C(\c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F,CNC(=O)/C=C(\c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F	CNC(=O)/C=C(\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	mol14797	CNC(=O)/C=C(\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F
8.74	Datawarrior	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
8.91	Datawarrior	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
8.91	Datawarrior	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	mol14801	COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
5.9	Datawarrior	0	-1	O=C1c2ccccc2C(=O)C1Cc1ccccc1	O=C1c2ccccc2C(=O)[C-]1Cc1ccccc1	mol12058	O=C1c2ccccc2C(=O)C1Cc1ccccc1
7.55	Datawarrior	0	-1	Oc1ccccc1-c1cc2ccccc2cc1O	[O-]c1ccccc1-c1cc2ccccc2cc1O,[O-]c1cc2ccccc2cc1-c1ccccc1O	mol12059	Oc1ccccc1-c1cc2ccccc2cc1O
7.8	Datawarrior	0	-1	O=c1oc2cc(O)ccc2cc1-c1ccccc1	O=c1oc2cc([O-])ccc2cc1-c1ccccc1	mol14802	O=c1oc2cc(O)ccc2cc1-c1ccccc1
9.75	Datawarrior	0	-1	O=c1cc(-c2cccc(O)c2)oc2ccccc12	O=c1cc(-c2cccc([O-])c2)oc2ccccc12	mol14803	O=c1cc(-c2cccc(O)c2)oc2ccccc12
9.09	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
7.39	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)ccc12	O=c1cc(-c2ccccc2)oc2cc([O-])ccc12	mol14805	O=c1cc(-c2ccccc2)oc2cc(O)ccc12
8.85	Datawarrior	0	-1	O=c1cc(-c2ccccc2O)oc2ccccc12	O=c1cc(-c2ccccc2[O-])oc2ccccc12	mol14806	O=c1cc(-c2ccccc2O)oc2ccccc12
8.27	Datawarrior	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccccc12	O=c1cc(-c2ccc([O-])cc2)oc2ccccc12	mol14807	O=c1cc(-c2ccc(O)cc2)oc2ccccc12
7.82	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2c(O)cccc12	O=c1cc(-c2ccccc2)oc2c([O-])cccc12	mol14808	O=c1cc(-c2ccccc2)oc2c(O)cccc12
6.6	Datawarrior	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
1.8	Datawarrior	1	0	O[C@@H]1[C@H](O)[C@@H](n2c[nH+]c3cncnc32)OC[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](n2cnc3c[nH+]cnc32)OC[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](n2cnc3cnc[nH+]c32)OC[C@@H]1O	O[C@@H]1[C@H](O)[C@@H](n2cnc3cncnc32)OC[C@@H]1O	mol14810	O[C@@H]1[C@H](O)[C@@H](n2cnc3cncnc32)OC[C@@H]1O
2.4	Datawarrior	1	0	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)[nH+]c12	Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12	mol14811	Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12
1.9	Datawarrior	1	0	[NH3+]c1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1,Nc1cccc2c1[nH+]nn2[C@@H]1C[C@@H](O)[C@H](CO)O1,Nc1cccc2c1n[nH+]n2[C@@H]1C[C@@H](O)[C@H](CO)O1	Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1	mol14812	Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1
1.8	Datawarrior	1	0	Nc1cccc2n[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)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	mol14813	Nc1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12
6.15	Datawarrior	0	-1	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O	Cc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14814	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
1.15	Datawarrior	2	1	Cc1nc2c(n1C)C(=O)c1[nH+]c[nH+]c(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O	Cc1[nH+]c2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O,Cc1nc2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1ncnc(O)c1C2=O	mol14814	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
6.5	Datawarrior	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCCCC1	c1cc(N2CCCCC2)ccc1N1CCCCC1	mol14815	c1cc(N2CCCCC2)ccc1N1CCCCC1
5.6	Datawarrior	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
6.07	Datawarrior	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
6.31	Datawarrior	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
5.54	Datawarrior	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
6.45	Datawarrior	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
6.5	Datawarrior	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
3.92	Datawarrior	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	mol14816	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@@H]1O
4.15	Datawarrior	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
6.45	Datawarrior	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
8.0	Datawarrior	0	-1	Oc1onc2c1CCN(Cc1ccccc1)CC2,[O-]c1o[nH+]c2c1CCN(Cc1ccccc1)CC2,[O-]c1onc2c1CC[NH+](Cc1ccccc1)CC2	[O-]c1onc2c1CCN(Cc1ccccc1)CC2	mol14818	Oc1onc2c1CCN(Cc1ccccc1)CC2
3.3	Datawarrior	1	0	[O-]c1o[nH+]c2c1CC[NH+](Cc1ccccc1)CC2,Oc1onc2c1CC[NH+](Cc1ccccc1)CC2,Oc1o[nH+]c2c1CCN(Cc1ccccc1)CC2	Oc1onc2c1CCN(Cc1ccccc1)CC2,[O-]c1o[nH+]c2c1CCN(Cc1ccccc1)CC2,[O-]c1onc2c1CC[NH+](Cc1ccccc1)CC2	mol14818	Oc1onc2c1CCN(Cc1ccccc1)CC2
4.2	Datawarrior	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
4.67	Datawarrior	1	0	COc1ccc(-c2cn3ccsc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3ccsc3n2)c(OC)c1	mol14820	COc1ccc(-c2cn3ccsc3n2)c(OC)c1
3.9	Datawarrior	1	0	O=C(O)c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
6.34	Datawarrior	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
2.74	Datawarrior	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2s1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1	mol14822	O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
6.77	Datawarrior	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
4.68	Datawarrior	0	-1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[n-]1,O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
1.9	Datawarrior	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
5.2	Datawarrior	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
4.4	Datawarrior	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
5.6	Datawarrior	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
4.7	Datawarrior	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
3.0	Datawarrior	1	0	CC(=O)Nc1cccc2cc3ccccc3[nH+]c12	CC(=O)Nc1cccc2cc3ccccc3nc12	mol14829	CC(=O)Nc1cccc2cc3ccccc3nc12
6.7	Datawarrior	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
3.01	Datawarrior	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
0.06	Datawarrior	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
3.68	Datawarrior	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
0.5	Datawarrior	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
1.81	Datawarrior	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
7.0	Datawarrior	1	0	C=CCC[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	C=CCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	mol14834	C=CCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
2.38	Datawarrior	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
7.17	Datawarrior	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
3.1	Datawarrior	1	0	Nc1ncnc2[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,[NH3+]c1ncnc2nn([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,Nc1nc[nH+]c2nn([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](O)[C@H](CO)O3)nc12	mol14836	Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12
3.45	Datawarrior	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
1.04	Datawarrior	1	0	Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14838	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.91	Datawarrior	1	0	Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14839	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
9.42	Datawarrior	0	-1	CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C,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	mol14840	CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
0.41	Datawarrior	1	0	Clc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14841	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.4	Datawarrior	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.7	Datawarrior	1	0	Clc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14843	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.65	Datawarrior	1	0	Brc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14844	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1
3.66	Datawarrior	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
4.38	Datawarrior	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
4.95	Datawarrior	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
4.2	Datawarrior	1	0	c1ccc(CCNc2[nH+]cnc3nc[nH]c23)cc1,c1ccc(CCNc2ncnc3[nH+]c[nH]c23)cc1,c1ccc(CC[NH2+]c2ncnc3nc[nH]c23)cc1,c1ccc(CCNc2nc[nH+]c3nc[nH]c23)cc1	c1ccc(CCNc2ncnc3nc[nH]c23)cc1	mol4907	c1ccc(CCNc2ncnc3nc[nH]c23)cc1
10.1	Datawarrior	0	-1	c1ccc(CCNc2ncnc3nc[nH]c23)cc1	c1ccc(CCNc2ncnc3nc[n-]c23)cc1	mol4907	c1ccc(CCNc2ncnc3nc[nH]c23)cc1
3.96	Datawarrior	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
3.15	Datawarrior	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
9.68	Datawarrior	0	-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	Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1	mol14845	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1
8.62	Datawarrior	0	-1	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1	Oc1ccc(/C=N/c2ncc3nc[n-]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14846	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
3.27	Datawarrior	1	0	Oc1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3[nH+]2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]c[nH+]c3c[nH+]2)cc1,Oc1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2[nH+]cc3nc[nH]c3[nH+]2)cc1	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1	mol14846	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
9.19	Datawarrior	0	-1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2n1,Oc1ccccc1/C=N/c1ncc2nc[n-]c2n1	mol14847	Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1
3.38	Datawarrior	1	0	[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2[nH+]1,[O-]c1ccccc1/C=[NH+]/c1ncc2[nH+]c[nH]c2n1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1[nH+]cc2nc[nH]c2[nH+]1,[O-]c1ccccc1/C=[NH+]/c1nc2[nH]cnc2c[nH+]1,Oc1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]c[nH+]c2c[nH+]1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1	mol14847	Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1
8.22	Datawarrior	0	-1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.66	Datawarrior	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
2.86	Datawarrior	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
7.27	Datawarrior	0	-1	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
7.2	Datawarrior	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
4.66	Datawarrior	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
3.28	Datawarrior	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
4.64	Datawarrior	2	1	C[NH+](C)CCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCN1C=Nc2cccc3cccc1c23	mol14852	CN(C)CCN1C=Nc2cccc3cccc1c23
6.76	Datawarrior	1	0	COc1ccc(-c2cn3cc[nH+]c3[nH]2)c(OC)c1	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1	mol14853	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1
2.95	Datawarrior	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
7.3	Datawarrior	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
11.82	Datawarrior	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
4.2	Datawarrior	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
6.0	Datawarrior	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
-0.78	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1,N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
9.82	Datawarrior	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
9.6	Datawarrior	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
2.93	Datawarrior	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-]
1.08	Datawarrior	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
10.4	Datawarrior	-1	-2	CC/C=C/Cc1nccn1[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)[O-])C(C)(C)[S-]	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
7.2	Datawarrior	0	-1	CC/C=C/Cc1nccn1[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/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/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-]	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
2.0	Datawarrior	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)O)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	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
9.75	Datawarrior	-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
6.15	Datawarrior	0	-1	O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]	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-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.15	Datawarrior	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
8.96	Datawarrior	1	0	CC[NH+](CC)CCC(=O)Nc1c(C)cccc1C	CCN(CC)CCC(=O)Nc1c(C)cccc1C	mol14866	CCN(CC)CCC(=O)Nc1c(C)cccc1C
8.11	Datawarrior	1	0	CC[NH+](CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	mol14867	CCN(CC)C(C)C(=O)Nc1c(C)cccc1C
7.9	Datawarrior	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
3.55	Datawarrior	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
9.65	Datawarrior	-1	-2	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
9.0	Datawarrior	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
8.4	Datawarrior	1	0	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
5.5	Datawarrior	2	1	C[C@H](O)C[NH+](CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
8.42	Datawarrior	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
5.3	Datawarrior	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
5.19	Datawarrior	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
9.48	Datawarrior	1	0	CCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCNCc1ccc(C)cc1	mol14871	CCCCCCCCCNCc1ccc(C)cc1
9.2	Datawarrior	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
5.05	Datawarrior	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
2.84	Datawarrior	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
9.59	Datawarrior	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
3.5	Datawarrior	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
4.35	Datawarrior	0	-1	CCOC(=O)[C@]1(CCC(=O)O)CCC(=O)NC1=O	CCOC(=O)[C@]1(CCC(=O)[O-])CCC(=O)NC1=O	mol14876	CCOC(=O)C1(CCC(=O)O)CCC(=O)NC1=O
4.26	Datawarrior	0	-1	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1O,CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1[O-]	mol14877	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O
7.24	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1O,CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	mol14877	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O
6.92	Datawarrior	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
10.4	Datawarrior	0	-1	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	C[C@@H]1N[C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	mol14878	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O
4.6	Datawarrior	1	0	C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)O)CC[C@@H]1O	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	mol14878	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O
9.84	Datawarrior	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
11.4	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=[N-])N(C)C)cc1,Cc1ccc(S(=O)(=O)[N-]CCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
8.05	Datawarrior	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
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCN	mol3269	CCCCCCCCCCCCCCCCCN
8.1	Datawarrior	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	Datawarrior	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
8.1	Datawarrior	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
10.6	Datawarrior	0	-1	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCCCCCNCCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
3.55	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
2.99	Datawarrior	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
8.07	Datawarrior	0	-1	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-]	CC(C)C[C@H](N)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
10.52	Datawarrior	0	-1	CN(C)CCCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCCCCCNC(=O)/C=N/[O-]	mol14884	CN(C)CCCCCCCCCNC(=O)/C=N/O
8.99	Datawarrior	1	0	C[NH+](C)CCCCCCCCCNC(=O)/C=N/O,CN(C)CCCCCCCCCNC(=O)/C=[NH+]/O	CN(C)CCCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCCNC(=O)/C=N/[O-]	mol14884	CN(C)CCCCCCCCCNC(=O)/C=N/O
5.3	Datawarrior	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
5.66	Datawarrior	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
9.4	Datawarrior	1	0	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	mol14887	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
9.2	Datawarrior	1	0	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCC[NH+]1C3	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3	mol14888	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3
7.7	Datawarrior	1	0	O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@@H]23)[C@H]2CCCCN12	O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12	mol14890	O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12
7.7	Datawarrior	1	0	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	mol14891	O=C1[C@H]2C[C@H](CN3CCCC[C@@H]23)C2=CCCCN12
4.89	Datawarrior	1	0	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CC[NH+]12	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12	mol14892	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12
9.25	Datawarrior	1	0	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](C[NH+]4CCCC[C@H]34)[C@@H]2C1	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1	mol14893	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
4.67	Datawarrior	1	0	[NH3+]c1ccc2c(c1)-c1c(ccc3ccccc13)C2	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2	mol14894	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2
4.39	Datawarrior	1	0	c1ccc2[nH+]c3ccc4ccccc4c3cc2c1	c1ccc2nc3ccc4ccccc4c3cc2c1	mol5148	c1ccc2nc3ccc4ccccc4c3cc2c1
8.84	Datawarrior	1	0	O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2	O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2	mol14895	OC1(c2cc3ccccc3o2)CN2CCC1CC2
7.5	Datawarrior	1	0	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	Cc1c2ccncc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
5.3	Datawarrior	2	1	Cc1c2cc[nH+]cc2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
4.22	Datawarrior	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
11.21	Datawarrior	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
11.23	Datawarrior	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
4.7	Datawarrior	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
5.13	Datawarrior	0	-1	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O	CC(C)CCC1=C([O-])C(=O)c2ccccc2C1=O	mol14900	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
2.78	Datawarrior	0	-1	O=C(O)C(=O)C(c1ccccc1)c1ccccc1	O=C([O-])C(=O)C(c1ccccc1)c1ccccc1	mol14901	O=C(O)C(=O)C(c1ccccc1)c1ccccc1
3.64	Datawarrior	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
8.2	Datawarrior	1	0	NC(=Nc1ccccc1)Nc1nc(N)nc([NH3+])n1,NC(=Nc1ccccc1)Nc1nc(N)[nH+]c(N)n1,NC(=Nc1ccccc1)Nc1nc(N)nc(N)[nH+]1,NC(Nc1nc(N)nc(N)n1)=[NH+]c1ccccc1	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1	mol4275	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1
5.0	Datawarrior	0	-1	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
5.64	Datawarrior	-1	-2	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	C(CSCCc1nnn[n-]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
4.79	Datawarrior	0	-1	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
5.37	Datawarrior	-1	-2	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	C(COCCc1nnn[n-]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
8.99	Datawarrior	1	0	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
5.39	Datawarrior	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
10.41	Datawarrior	1	0	CC(C)/N=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1,CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]cn2)cc1	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1	mol14905	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1
5.25	Datawarrior	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
8.72	Datawarrior	1	0	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1	mol14906	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1
5.52	Datawarrior	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
8.83	Datawarrior	1	0	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
6.51	Datawarrior	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
4.64	Datawarrior	1	0	S=C(/N=N/c1ccccc1)N[NH2+]c1ccccc1,S=C(/N=[NH+]/c1ccccc1)NNc1ccccc1	S=C(/N=N/c1ccccc1)NNc1ccccc1	mol14908	S=C(/N=N/c1ccccc1)NNc1ccccc1
8.1	Datawarrior	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
8.0	Datawarrior	0	-1	O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1	O=c1[n-]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1,O=c1[n-]c(=O)c(SSc2c[nH]c(=O)[nH]c2=O)c[nH]1	mol14910	O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
5.49	Datawarrior	0	-1	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
7.1	Datawarrior	-1	-2	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	Nc1ccnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
5.52	Datawarrior	0	-1	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
1.11	Datawarrior	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
0.05	Datawarrior	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
7.87	Datawarrior	-1	-2	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
6.56	Datawarrior	0	-1	[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
1.23	Datawarrior	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
0.15	Datawarrior	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
3.66	Datawarrior	1	0	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1ccnc(/[NH+]=C/c2ccc([N+](=O)[O-])cc2)n1,Cc1cc[nH+]c(/N=C/c2ccc([N+](=O)[O-])cc2)n1	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)n1	mol14913	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
5.8	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc(Cl)nc2)cc1	mol14914	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1
8.47	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)cn2)cc1	mol3620	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1
6.59	Datawarrior	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
2.08	Datawarrior	2	1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
8.82	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
4.19	Datawarrior	1	0	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
8.05	Datawarrior	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
3.2	Datawarrior	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
4.0	Datawarrior	1	0	Cc1ccc(NCC[NH2+]c2ccc(C)cc2)cc1	Cc1ccc(NCCNc2ccc(C)cc2)cc1	mol14917	Cc1ccc(NCCNc2ccc(C)cc2)cc1
2.7	Datawarrior	2	1	Cc1ccc([NH2+]CC[NH2+]c2ccc(C)cc2)cc1	Cc1ccc(NCC[NH2+]c2ccc(C)cc2)cc1	mol14917	Cc1ccc(NCCNc2ccc(C)cc2)cc1
9.29	Datawarrior	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
8.6	Datawarrior	1	0	CCC[NH+](CCC)CCc1c[nH]c2ccccc12	CCCN(CCC)CCc1c[nH]c2ccccc12	mol4317	CCCN(CCC)CCc1c[nH]c2ccccc12
10.72	Datawarrior	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
11.18	Datawarrior	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
3.34	Datawarrior	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
5.89	Datawarrior	-1	-2	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)O,Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)[O-],Cc1[nH+]n(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	mol14921	Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)O
8.36	Datawarrior	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
7.09	Datawarrior	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
11.71	Datawarrior	-1	-2	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.25	Datawarrior	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
12.16	Datawarrior	-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
7.65	Datawarrior	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
6.31	Datawarrior	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
6.78	Datawarrior	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
7.15	Datawarrior	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
9.81	Datawarrior	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
-0.9	Datawarrior	1	0	O=c1[nH+]c(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=c1nc(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14930	O=c1nc(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
8.6	Datawarrior	0	-1	CCCCCCc1c(-c2ccccc2)n[nH]c1O,CCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCc1c(-c2ccccc2)n[n-]c1O	mol14931	CCCCCCc1c(-c2ccccc2)n[nH]c1O
7.8	Datawarrior	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
8.19	Datawarrior	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
7.6	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1	Cc1cccc(C)c1NC(=O)CN1CCCCC1	mol14934	Cc1cccc(C)c1NC(=O)CN1CCCCC1
4.3	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	mol14935	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
1.05	Datawarrior	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	mol14936	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1
10.85	Datawarrior	0	-1	O=[N+]([O-])c1ccc(C(=NO)c2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=N[O-])c2ccccc2)cc1	mol14938	O=[N+]([O-])c1ccc(C(=NO)c2ccccc2)cc1
7.69	Datawarrior	-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([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	mol14940	O=P(O)(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO
4.84	Datawarrior	0	-1	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([nH+]1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO	mol14940	O=P(O)(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO
9.33	Datawarrior	-1	-2	C(CNCCc1nnn[nH]1)NCCc1nnn[n-]1	C(CNCCc1nnn[n-]1)NCCc1nnn[n-]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
3.11	Datawarrior	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
6.3	Datawarrior	2	1	C(CNCCc1[nH]nn[nH+]1)NCCc1nn[nH+][nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+][nH+][nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1n[nH+]n[nH]1,C(C[NH2+]CCc1[nH]nn[nH+]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1nn[nH+][nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1[nH]nn[nH+]1,C(CNCCc1nn[nH+][nH]1)NCCc1n[nH+]n[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1n[nH+]n[nH]1,C(CNCCc1[nH]n[nH+][nH+]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1n[nH+]n[nH]1,C(C[NH2+]CCc1nnn[nH]1)[NH2+]CCc1nnn[nH]1,C(CNCCc1[nH][nH+]n[nH+]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nn[nH+][nH]1)NCCc1nnn[nH]1	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	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
4.09	Datawarrior	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
4.68	Datawarrior	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
3.4	Datawarrior	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
3.32	Datawarrior	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
9.4	Datawarrior	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
4.59	Datawarrior	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
9.51	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	mol14944	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
9.26	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	mol14945	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
7.62	Datawarrior	0	-1	SCCN(Cc1ccccc1)Cc1ccccc1,[S-]CC[NH+](Cc1ccccc1)Cc1ccccc1	[S-]CCN(Cc1ccccc1)Cc1ccccc1	mol14946	SCCN(Cc1ccccc1)Cc1ccccc1
10.18	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Cl)c(Cl)c2)cc1	mol14947	Cc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1
8.3	Datawarrior	1	0	COc1ccc(C(=[NH2+])c2ccccc2)c(OC)c1	COc1ccc(C(=N)c2ccccc2)c(OC)c1	mol3472	COc1ccc(C(=N)c2ccccc2)c(OC)c1
7.5	Datawarrior	1	0	O=C(CCCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCCN1CCOCC1)c1ccccc1	mol14948	O=C(CCCCN1CCOCC1)c1ccccc1
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccccc1	O=C([CH-]C(=O)c1ccccc1)Nc1ccccc1,O=C(CC(=O)c1ccccc1)[N-]c1ccccc1	mol12032	O=C(CC(=O)c1ccccc1)Nc1ccccc1
3.2	Datawarrior	1	0	Cc1ccc([NH+]2CCCC(=O)[C@H](O)CCC2)cc1	Cc1ccc(N2CCCC(=O)[C@H](O)CCC2)cc1	mol14949	Cc1ccc(N2CCCC(=O)C(O)CCC2)cc1
5.52	Datawarrior	1	0	Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1	Cc1ncc(CO)c(C)c1OCc1ccccc1	mol3629	Cc1ncc(CO)c(C)c1OCc1ccccc1
8.97	Datawarrior	1	0	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1	mol14950	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1
8.67	Datawarrior	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
8.6	Datawarrior	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
10.71	Datawarrior	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
8.17	Datawarrior	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
7.81	Datawarrior	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
6.1	Datawarrior	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](O)[C@@H]1O	mol14955	OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@H](O)[C@@H]1O
8.5	Datawarrior	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
11.26	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	COc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol14957	COc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.99	Datawarrior	0	-1	COc1ccc(NC(=S)c2cccc(Br)c2)cc1	COc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol14958	COc1ccc(NC(=S)c2cccc(Br)c2)cc1
10.93	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(Cl)cc2)cc1	mol14959	COc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1
10.95	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Br)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(Br)cc2)cc1	mol14960	COc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
11.81	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(C)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(C)cc2)cc1	mol14961	COc1ccc(C(=S)Nc2ccc(C)cc2)cc1
4.51	Datawarrior	1	0	[OH+]=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1	O=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1	mol14962	O=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1
3.2	Datawarrior	0	-1	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)O	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)[O-]	mol14963	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)O
6.0	Datawarrior	0	-1	O=C(NOC(=O)c1ccccc1)c1ccccc1	O=C([N-]OC(=O)c1ccccc1)c1ccccc1	mol14964	O=C(NOC(=O)c1ccccc1)c1ccccc1
3.88	Datawarrior	1	0	CCOC(=O)c1c[nH+]c2ccccc2c1OCC	CCOC(=O)c1cnc2ccccc2c1OCC	mol14965	CCOC(=O)c1cnc2ccccc2c1OCC
7.1	Datawarrior	1	0	COc1cccc(C(=O)CC[NH+]2CCOCC2)c1	COc1cccc(C(=O)CCN2CCOCC2)c1	mol14966	COc1cccc(C(=O)CCN2CCOCC2)c1
8.88	Datawarrior	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.66	Datawarrior	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.95	Datawarrior	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
8.9	Datawarrior	-1	-2	OCCN(CCc1nnn[n-]1)CCc1nnn[nH]1	OCCN(CCc1nnn[n-]1)CCc1nnn[n-]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
4.23	Datawarrior	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
4.6	Datawarrior	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
7.0	Datawarrior	-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
4.18	Datawarrior	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
1.22	Datawarrior	1	0	[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	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-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
-0.35	Datawarrior	2	1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
9.44	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccc(N)n2)cc1	mol4102	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1
9.67	Datawarrior	1	0	Cc1ccccc1NC(=[NH2+])Nc1ccccc1C	Cc1ccccc1NC(=N)Nc1ccccc1C	mol14971	Cc1ccccc1NC(=N)Nc1ccccc1C
6.1	Datawarrior	1	0	CCCCNc1n[nH+]c(-c2ccccc2)cc1C,CCCCNc1[nH+]nc(-c2ccccc2)cc1C,CCCC[NH2+]c1nnc(-c2ccccc2)cc1C	CCCCNc1nnc(-c2ccccc2)cc1C	mol14972	CCCCNc1nnc(-c2ccccc2)cc1C
2.33	Datawarrior	2	1	Cc1cccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)c1	Cc1cccc(/N=N/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/N=[NH+]/c2ccc(N(C)C)cc2)c1	mol14973	Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1
8.95	Datawarrior	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
8.0	Datawarrior	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
9.23	Datawarrior	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
4.04	Datawarrior	1	0	CNc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C,C[NH2+]c1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C	CNc1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C	mol14975	CNc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C
0.18	Datawarrior	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
3.33	Datawarrior	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
8.31	Datawarrior	0	-1	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	O=C([N-]/N=C/c1ccccc1O)c1ccncc1,O=C(N/N=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
11.26	Datawarrior	-1	-2	O=C([N-]/N=C/c1ccccc1O)c1ccncc1,O=C(N/N=C/c1ccccc1[O-])c1ccncc1	O=C([N-]/N=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
7.18	Datawarrior	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
7.12	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)nc2)cc1	mol3637	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1
5.37	Datawarrior	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
9.3	Datawarrior	0	-1	CCO[P@](=O)(Nc1nccs1)c1ccc(N)cc1	CCO[P@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol14980	CCOP(=O)(Nc1nccs1)c1ccc(N)cc1
6.63	Datawarrior	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
6.97	Datawarrior	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
10.5	Datawarrior	-1	-2	O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],O=c1nc(NO)ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1[O-],O=c1nc(NO)ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1[O-],O=c1nc([N-]O)ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O,O=c1nc(NO)ccn1[C@H]1O[C@@H](C[O-])[C@H]([O-])[C@@H]1O,O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O,O=c1nc([N-]O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],O=c1nc(N[O-])ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O,O=c1nc([N-][O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,O=c1nc([N-]O)ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O	mol14983	O=c1nc(NO)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.9	Datawarrior	1	0	[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[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)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	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
5.9	Datawarrior	0	-1	[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](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	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.26	Datawarrior	1	0	[O-]Nc1cc[n+]([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,OC[C@@H]1O[C@H]([n+]2ccc(NO)nc2O)[C@@H](O)[C@H]1O,[O-]c1nc([NH2+]O)cc[n+]1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	[O-]c1nc(NO)cc[n+]1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[O-]Nc1cc[n+]([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1	mol14985	OC[C@@H]1O[C@H]([n+]2ccc(NO)nc2O)[C@@H](O)[C@H]1O
3.55	Datawarrior	1	0	Nc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO,[NH3+]c1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	Nc1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	mol14986	Nc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO
7.06	Datawarrior	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
5.59	Datawarrior	0	-1	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)c[nH+]1)c1ccc([O-])cc1,O=S(=O)([NH2+]c1ncc(Cl)cn1)c1ccc([O-])cc1	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)cn1)c1ccc([O-])cc1	mol14988	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1
8.84	Datawarrior	-1	-2	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)cn1)c1ccc([O-])cc1	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc([O-])cc1	mol14988	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1
7.5	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([O-])c[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([O-])cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(O)cn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([O-])cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(O)cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([O-])cn2)cc1	mol14989	Nc1ccc(S(=O)(=O)Nc2ccc(O)cn2)cc1
7.6	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2[nH+]cccc2[O-])cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccc2[O-])cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccc2O)cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	mol14990	Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1
4.16	Datawarrior	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
5.2	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1,Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2O)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2[O-])cc1	mol14992	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1
7.4	Datawarrior	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
6.7	Datawarrior	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
6.67	Datawarrior	1	0	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	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14996	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.5	Datawarrior	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
9.2	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1	mol14997	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1
4.43	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	mol14997	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1
7.05	Datawarrior	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
6.93	Datawarrior	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
7.5	Datawarrior	0	-1	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14999	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.17	Datawarrior	1	0	CCCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1326	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.12	Datawarrior	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
6.89	Datawarrior	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
6.73	Datawarrior	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
8.58	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
9.95	Datawarrior	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(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol15000	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C
9.65	Datawarrior	1	0	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	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.15	Datawarrior	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
5.72	Datawarrior	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
3.9	Datawarrior	0	-1	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
9.7	Datawarrior	-2	-3	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O,CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O,CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)O)C1=O	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
4.22	Datawarrior	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)=C1[O-]	mol15003	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
4.84	Datawarrior	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.69	Datawarrior	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
7.57	Datawarrior	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	mol15004	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@@H]32
10.69	Datawarrior	1	0	COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O	COC(=O)[C@H]1[C@@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O	mol15005	COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O
12.68	Datawarrior	-1	-2	S=C(/N=N/c1ccc2ccccc2c1)[N-]Nc1ccc2ccccc2c1	""	mol15006	S=C(/N=N/c1ccc2ccccc2c1)NNc1ccc2ccccc2c1
8.88	Datawarrior	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
9.31	Datawarrior	1	0	COc1ccc2c(c1OC(C)=O)[C@]13CC[NH+](C)[C@H](C2)[C@@H]1CC[C@H](OC)C3	COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3	mol15011	COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3
9.7	Datawarrior	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
9.0	Datawarrior	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
9.13	Datawarrior	0	-1	C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	mol15014	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1
6.73	Datawarrior	1	0	CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,C[NH+]1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1	C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	mol15014	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1
10.85	Datawarrior	-3	-4	O=C(O)[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],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-])c1ccccc1[O-])c1ccccc1[O-]	O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
11.9	Datawarrior	-3	-4	O=C(O)[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],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-])c1ccccc1[O-])c1ccccc1[O-]	O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
8.76	Datawarrior	-1	-2	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-]	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)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-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
6.36	Datawarrior	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
10.87	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
12.05	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
8.79	Datawarrior	-1	-2	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-]	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],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)c1ccccc1[O-])c1ccccc1[O-],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](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
6.33	Datawarrior	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-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
11.68	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
6.32	Datawarrior	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
9.69	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
5.79	Datawarrior	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
10.6	Datawarrior	0	-1	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	CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN)c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.38	Datawarrior	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
5.7	Datawarrior	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
6.4	Datawarrior	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	mol15020	CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
3.65	Datawarrior	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
8.79	Datawarrior	1	0	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	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
2.2	Datawarrior	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
6.55	Datawarrior	0	-1	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3nc([NH+](C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3[nH+]c(N(C)C)n2c1=O	CCCc1c([O-])n2c3cc(C)ccc3nc(N(C)C)n2c1=O	mol15023	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O
5.36	Datawarrior	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
7.05	Datawarrior	1	0	Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15025	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.0	Datawarrior	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
10.2	Datawarrior	1	0	Cn1nc(-c2ccccc2)ccc1=NCC[NH+]1CCOCC1,Cn1nc(-c2ccccc2)ccc1=[NH+]CCN1CCOCC1,Cn1[nH+]c(-c2ccccc2)ccc1=NCCN1CCOCC1	Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1	mol15026	Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1
9.7	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n(CCN2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CC[NH+]2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=[NH2+]	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N	mol15027	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N
5.31	Datawarrior	2	1	C[n+]1nc(-c2ccccc2)ccc1[NH2+]CCN1CCOCC1,C[n+]1nc(-c2ccccc2)ccc1NCC[NH+]1CCOCC1,C[n+]1[nH+]c(-c2ccccc2)ccc1NCCN1CCOCC1	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1	mol15028	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1
4.84	Datawarrior	2	1	Cc1cc(-c2ccccc2)n[n+](CC[NH+]2CCOCC2)c1N,Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1[NH3+],Cc1cc(-c2ccccc2)[nH+][n+](CCN2CCOCC2)c1N	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N	mol15029	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N
6.64	Datawarrior	1	0	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.54	Datawarrior	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
4.17	Datawarrior	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
9.89	Datawarrior	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
9.5	Datawarrior	0	-1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	Nc1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
6.86	Datawarrior	0	-1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	Nc1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
5.05	Datawarrior	1	0	[NH3+]c1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
11.07	Datawarrior	0	-1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
7.68	Datawarrior	0	-1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
4.75	Datawarrior	1	0	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3O)cc2)cc1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
5.83	Datawarrior	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
7.2	Datawarrior	0	-1	CCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15034	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.98	Datawarrior	1	0	CC[NH+](CC)CC(=O)NC1c2ccccc2-c2ccccc21	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21	mol15035	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21
9.5	Datawarrior	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
4.63	Datawarrior	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	mol15037	Cc1cc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C
7.44	Datawarrior	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
8.8	Datawarrior	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
7.52	Datawarrior	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
8.77	Datawarrior	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
8.63	Datawarrior	1	0	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)[NH+]2C	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C	mol15040	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C
8.03	Datawarrior	1	0	c1ccc(C(OCC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	mol15041	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
6.9	Datawarrior	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
-2.61	Datawarrior	3	2	CN(C)c1ccc(/C=C/c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
3.47	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
9.1	Datawarrior	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
9.7	Datawarrior	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
3.95	Datawarrior	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
9.7	Datawarrior	0	-1	Nc1ccc([P@](=O)(Nc2nccs2)Oc2ccccc2)cc1	Nc1ccc([P@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol15047	Nc1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
7.55	Datawarrior	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
2.46	Datawarrior	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
6.23	Datawarrior	1	0	c1nc2c(ccc3c4c(c[nH+]c32)CCCC4)c2c1CCCC2	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2	mol15050	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2
9.06	Datawarrior	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	mol15051	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O
7.13	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	mol15051	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O
8.08	Datawarrior	1	0	C[NH+]1CC[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,CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5	mol15052	CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5
8.05	Datawarrior	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
8.71	Datawarrior	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
7.71	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314	mol15053	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314
9.41	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@]314	mol15054	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@]314
7.67	Datawarrior	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
3.08	Datawarrior	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	mol15056	CCCCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
7.83	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)[NH+](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(CCNCC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)[O-])CC(=O)O)cc1	Cc1ccc(S(=O)(=O)N(CCNCC(=O)[O-])CC(=O)[O-])cc1	mol15057	Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1
1.99	Datawarrior	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
2.15	Datawarrior	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
7.86	Datawarrior	-1	-2	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	Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)[O-])cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
3.72	Datawarrior	0	-1	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	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]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]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-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.1	Datawarrior	1	0	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	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.93	Datawarrior	-1	-2	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]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]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-],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]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)[O-])[C@H]1CC(=O)[O-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
9.82	Datawarrior	-2	-3	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]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)[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-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
7.41	Datawarrior	1	0	CC[NH+](CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol15060	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC
6.59	Datawarrior	-1	-2	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23	O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c([O-])cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c([O-])c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c([O-])c(O)cc1c4c23	mol15061	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
1.0	Datawarrior	1	0	O=C1Nc2cncnc2NC1=C1Nc2[nH+]cncc2NC1=O,O=C1Nc2cncnc2NC1=C1Nc2nc[nH+]cc2NC1=O,O=C1Nc2cncnc2NC1=C1[NH2+]c2ncncc2NC1=O	O=C1Nc2cncnc2NC1=C1Nc2ncncc2NC1=O	mol15062	O=C1Nc2cncnc2NC1=C1Nc2ncncc2NC1=O
6.21	Datawarrior	1	0	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
2.91	Datawarrior	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
6.25	Datawarrior	1	0	c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1,c1ccc(-c2ccc3nc(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1	mol15064	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
1.4	Datawarrior	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
7.2	Datawarrior	0	-1	[O-]c1ccc(/[NH+]=N/c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=[NH+]/c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=N/c2[nH+]c3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=N/c2nc3ccccc3s2)c2ccc[nH+]c12,Oc1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12	[O-]c1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12	mol15065	Oc1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12
1.22	Datawarrior	1	0	CC1=Nc2ccccc2/C1=C\C=C1/Cc2ccccc2[NH+]1C,CC1=[NH+]c2ccccc2/C1=C\C=C1/Cc2ccccc2N1C	CC1=Nc2ccccc2/C1=C\C=C1/Cc2ccccc2N1C	mol15066	CC1=Nc2ccccc2C1=C/C=C1\Cc2ccccc2N1C
7.49	Datawarrior	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.11	Datawarrior	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
9.49	Datawarrior	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	mol15069	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
6.26	Datawarrior	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	mol15069	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.59	Datawarrior	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	mol15070	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.25	Datawarrior	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	mol15070	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
7.55	Datawarrior	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	mol15071	CN1[C@@H]2C[C@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
6.8	Datawarrior	0	-1	O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2cc(Cl)ccc2o1,O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2cc(Cl)ccc2o1	mol15072	O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1
6.6	Datawarrior	1	0	Cc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol15073	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
4.4	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1,c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1,c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1	mol4861	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
7.1	Datawarrior	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
6.2	Datawarrior	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
6.3	Datawarrior	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
6.37	Datawarrior	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-]
6.07	Datawarrior	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
6.1	Datawarrior	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
6.64	Datawarrior	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
7.52	Datawarrior	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
10.5	Datawarrior	1	0	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@H](c1ccccc1)c1ccccn1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
3.2	Datawarrior	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
8.7	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
4.3	Datawarrior	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
8.7	Datawarrior	1	0	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.83	Datawarrior	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
8.8	Datawarrior	1	0	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
3.87	Datawarrior	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
8.8	Datawarrior	1	0	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
3.26	Datawarrior	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
8.95	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.37	Datawarrior	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
3.48	Datawarrior	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
9.0	Datawarrior	1	0	COc1ccccc1/C(=[NH+]/CCCN(C)C)c1ccccc1,COc1ccccc1/C(=N/CCC[NH+](C)C)c1ccccc1	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1	mol15088	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1
4.62	Datawarrior	2	1	COc1ccccc1/C(=[NH+]/CCC[NH+](C)C)c1ccccc1	COc1ccccc1/C(=[NH+]/CCCN(C)C)c1ccccc1,COc1ccccc1/C(=N/CCC[NH+](C)C)c1ccccc1	mol15088	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1
11.0	Datawarrior	0	-1	CCCCCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol15089	CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1O
9.01	Datawarrior	1	0	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C,CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(N)cc2)CCC1(C)C	mol15090	CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C
3.69	Datawarrior	2	1	CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C,CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C	mol15090	CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C
9.54	Datawarrior	0	-1	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1[O-]	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
8.7	Datawarrior	1	0	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CCN1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
5.88	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
7.68	Datawarrior	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
7.3	Datawarrior	1	0	C[NH+](C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	CN(C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	mol15095	CN(C)CC(CSCc1ccccc1)SCc1ccccc1
8.71	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(C)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(C)cc2)CCC1(C)C	mol15096	CC1=C(CC(C)NCC(O)c2ccc(C)cc2)CCC1(C)C
9.23	Datawarrior	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
8.55	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	mol15097	CC1=C(CC(C)NCC(O)c2ccc(Cl)cc2)CCC1(C)C
8.51	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(F)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(F)cc2)CCC1(C)C	mol15098	CC1=C(CC(C)NCC(O)c2ccc(F)cc2)CCC1(C)C
8.57	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	mol15099	CC1=C(CC(C)NCC(O)c2ccc(Br)cc2)CCC1(C)C
10.13	Datawarrior	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2,[O-]c1cc2[nH+]c(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2
6.1	Datawarrior	1	0	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,[NH3+]NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
2.5	Datawarrior	2	1	[NH3+]NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,[NH3+]NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
4.88	Datawarrior	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
9.0	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1N,Cc1ccccc1C(=NCCCN(C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.82	Datawarrior	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
10.15	Datawarrior	1	0	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	CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.1	Datawarrior	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
4.5	Datawarrior	0	-1	CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1,CC[NH2+]C(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1	CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1	mol15104	CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1
8.33	Datawarrior	1	0	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	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
3.57	Datawarrior	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
10.94	Datawarrior	0	-1	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	CN(C)CC[N-]S(=O)(=O)c1cccc2c(N(C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
11.6	Datawarrior	1	0	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
6.41	Datawarrior	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
7.26	Datawarrior	2	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	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
8.35	Datawarrior	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
9.97	Datawarrior	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
8.16	Datawarrior	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
11.0	Datawarrior	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
4.22	Datawarrior	0	-1	O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	O=C([O-])[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	mol15109	O=C(O)C12CC3CC(CC(F)(C3)C1)C2
9.51	Datawarrior	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
4.36	Datawarrior	1	0	Cn1ccc2ccc3ccc[nH+]c3c21	Cn1ccc2ccc3cccnc3c21	mol15111	Cn1ccc2ccc3cccnc3c21
4.0	Datawarrior	1	0	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	c1cnc2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
1.0	Datawarrior	2	1	c1c[nH+]c2c(c1)ccc1[nH+]cccc12	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
6.55	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
14.5	Datawarrior	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
8.99	Datawarrior	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
14.9	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccccc21	CC1=NCCc2c1[n-]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
4.96	Datawarrior	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.04	Datawarrior	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.2	Datawarrior	1	0	c1ccc2c(c1)n[nH+]c1ccccc12	c1ccc2c(c1)nnc1ccccc12	mol5043	c1ccc2c(c1)nnc1ccccc12
6.12	Datawarrior	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
4.0	Datawarrior	1	0	c1cnc2ccc3[nH+]cccc3c2c1	c1cnc2ccc3ncccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.4	Datawarrior	2	1	c1c[nH+]c2ccc3[nH+]cccc3c2c1	c1cnc2ccc3[nH+]cccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
1.31	Datawarrior	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
7.4	Datawarrior	1	0	C[n+]1cccc2c3ccccc3[nH]c21	C[n+]1cccc2c3ccccc3[n-]c21	mol15115	C[n+]1cccc2c3ccccc3[nH]c21
10.43	Datawarrior	0	-1	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3	S=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11591	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3
9.84	Datawarrior	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
2.68	Datawarrior	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
11.62	Datawarrior	0	-1	Oc1nc2cc3ccccc3cc2[nH]1	Oc1nc2cc3ccccc3cc2[n-]1,[O-]c1nc2cc3ccccc3cc2[nH]1	mol5061	Oc1nc2cc3ccccc3cc2[nH]1
12.21	Datawarrior	0	-1	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3	O=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11579	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3
4.68	Datawarrior	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.58	Datawarrior	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.92	Datawarrior	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.48	Datawarrior	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
4.25	Datawarrior	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
5.15	Datawarrior	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
10.2	Datawarrior	1	0	c1ccc([C@H]2C[NH+]3CCC2CC3)cc1	c1ccc([C@H]2CN3CCC2CC3)cc1	mol4481	c1ccc(C2CN3CCC2CC3)cc1
9.06	Datawarrior	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
6.2	Datawarrior	0	-1	O=S1(=O)Nc2cccc3cccc1c23	O=S1(=O)[N-]c2cccc3cccc1c23	mol15117	O=S1(=O)Nc2cccc3cccc1c23
7.01	Datawarrior	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
12.8	Datawarrior	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.69	Datawarrior	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
2.55	Datawarrior	2	1	C[NH+]1CCn2c([nH+]c3ccccc32)C1	C[NH+]1CCn2c(nc3ccccc32)C1,CN1CCn2c([nH+]c3ccccc32)C1	mol15118	CN1CCn2c(nc3ccccc32)C1
3.5	Datawarrior	0	-1	O=C(O)[C@@]12[C@H]3[C@H]4OC(=O)[C@]1(Br)[C@H]4C[C@H]32	O=C([O-])[C@@]12[C@H]3[C@H]4OC(=O)[C@]1(Br)[C@H]4C[C@H]32	mol15119	O=C1OC2C3CC4C2C4(C(=O)O)C13Br
6.18	Datawarrior	0	-1	CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	CC(C)=CC[C-]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C-](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)[CH-]C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	mol15120	CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
5.01	Datawarrior	0	-1	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)[O-]	mol15121	CCCCCCCCCCCCCCC(=O)O
8.8	Datawarrior	1	0	C=CCN(CC=C)CCC[NH+](CC=C)CC=C	C=CCN(CC=C)CCCN(CC=C)CC=C	mol15122	C=CCN(CC=C)CCCN(CC=C)CC=C
6.96	Datawarrior	2	1	C=CC[NH+](CC=C)CCC[NH+](CC=C)CC=C	C=CCN(CC=C)CCC[NH+](CC=C)CC=C	mol15122	C=CCN(CC=C)CCCN(CC=C)CC=C
8.37	Datawarrior	2	1	CCCCCCCCCCCC[NH2+]CCC[NH3+]	CCCCCCCCCCCC[NH2+]CCCN,CCCCCCCCCCCCNCCC[NH3+]	mol15123	CCCCCCCCCCCCNCCCN
3.66	Datawarrior	0	-1	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)O	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol15124	CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)O
3.4	Datawarrior	0	-1	[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-]	[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,N[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	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
2.7	Datawarrior	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
4.7	Datawarrior	-1	-2	[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,N[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	N[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-],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-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
8.26	Datawarrior	-2	-3	N[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-],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-]	N[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
10.61	Datawarrior	1	0	CCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCN	mol3267	CCCCCCCCCCCCCCCCN
8.3	Datawarrior	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
8.6	Datawarrior	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
8.3	Datawarrior	1	0	CCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3255	CCCCCCCCN(CC(C)O)CC(C)O
8.5	Datawarrior	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
9.3	Datawarrior	0	-1	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	C=CCNCCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
4.7	Datawarrior	1	0	C=CC[NH2+]CCCCCCCCCCC(=O)O	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
8.23	Datawarrior	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
3.0	Datawarrior	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
8.08	Datawarrior	0	-1	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-]	CC(C)C[C@H](N)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
8.97	Datawarrior	1	0	CN(C)CCCCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/[O-]	mol15129	CN(C)CCCCCCCCNC(=O)/C=N/O
10.5	Datawarrior	0	-1	CN(C)CCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCCCCNC(=O)/C=N/[O-]	mol15129	CN(C)CCCCCCCCNC(=O)/C=N/O
8.72	Datawarrior	1	0	CC(C)CCC[NH+](C)CCCNC(=O)/C=N/O,CC(C)CCCN(C)CCCNC(=O)/C=[NH+]/O	CC(C)CCCN(C)CCCNC(=O)/C=N/O,CC(C)CCC[NH+](C)CCCNC(=O)/C=N/[O-]	mol15130	CC(C)CCCN(C)CCCNC(=O)/C=N/O
10.15	Datawarrior	0	-1	CC(C)CCCN(C)CCCNC(=O)/C=N/O,CC(C)CCC[NH+](C)CCCNC(=O)/C=N/[O-]	CC(C)CCCN(C)CCCNC(=O)/C=N/[O-]	mol15130	CC(C)CCCN(C)CCCNC(=O)/C=N/O
11.3	Datawarrior	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
5.78	Datawarrior	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
6.24	Datawarrior	1	0	Cc1ccc2c(c1)c1c3c([nH+]ccn32)CCC1	Cc1ccc2c(c1)c1c3c(nccn32)CCC1	mol15132	Cc1ccc2c(c1)c1c3c(nccn32)CCC1
8.57	Datawarrior	1	0	Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1	mol15133	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
7.4	Datawarrior	1	0	C1=C(c2[nH+]c3ccccc3s2)C2CCN1CC2,C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2	C1=C(c2nc3ccccc3s2)C2CCN1CC2	mol15134	C1=C(c2nc3ccccc3s2)C2CCN1CC2
11.18	Datawarrior	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
3.05	Datawarrior	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
4.96	Datawarrior	0	-1	O=C(O)CCC(=O)c1ccc2ccccc2c1	O=C([O-])CCC(=O)c1ccc2ccccc2c1	mol1334	O=C(O)CCC(=O)c1ccc2ccccc2c1
4.48	Datawarrior	0	-1	O=C(O)CCC(=O)c1cccc2ccccc12	O=C([O-])CCC(=O)c1cccc2ccccc12	mol2144	O=C(O)CCC(=O)c1cccc2ccccc12
9.44	Datawarrior	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
4.44	Datawarrior	0	-1	O=C(O)c1ccc(OCc2ccccc2)cc1	O=C([O-])c1ccc(OCc2ccccc2)cc1	mol15138	O=C(O)c1ccc(OCc2ccccc2)cc1
8.63	Datawarrior	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
3.54	Datawarrior	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
8.31	Datawarrior	0	-1	O=C(OCc1ccccc1)c1ccc(O)cc1	O=C(OCc1ccccc1)c1ccc([O-])cc1	mol15140	O=C(OCc1ccccc1)c1ccc(O)cc1
4.57	Datawarrior	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
4.13	Datawarrior	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
5.8	Datawarrior	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
3.4	Datawarrior	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
8.88	Datawarrior	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
5.58	Datawarrior	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
4.5	Datawarrior	1	0	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	CN(C)c1ccc(/N=N/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
2.0	Datawarrior	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
4.48	Datawarrior	0	-1	Cn1c(=O)c2c([nH+]cn2CC(=O)[O-])n(C)c1=O,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O	mol15144	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
4.4	Datawarrior	0	-1	CC(C)(C)[C@@H]1CCn2n[nH+]nc2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nn[nH+]c2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)O)C1,CC(C)(C)[C@@H]1CCn2[nH+]nnc2[C@H](C(=O)[O-])C1	CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)[O-])C1	mol15145	CC(C)(C)C1CCn2nnnc2C(C(=O)O)C1
7.35	Datawarrior	0	-1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,CCOc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,CCOc1cc(C)nc(-n2nc(C)cc2O)n1,CCOc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol15146	CCOc1cc(C)nc(-n2nc(C)cc2O)n1
7.64	Datawarrior	0	-1	COc1[nH+]c(-n2nc(C)cc2[O-])nc(C)c1C,COc1nc(-n2[nH+]c(C)cc2[O-])nc(C)c1C,COc1nc(-n2nc(C)cc2O)nc(C)c1C,COc1nc(-n2nc(C)cc2[O-])[nH+]c(C)c1C	COc1nc(-n2nc(C)cc2[O-])nc(C)c1C	mol15147	COc1nc(-n2nc(C)cc2O)nc(C)c1C
3.7	Datawarrior	0	-1	CC(C)(C(=O)[O-])c1[nH+]nnn1C1CCCCC1,CC(C)(C(=O)[O-])c1nn[nH+]n1C1CCCCC1,CC(C)(C(=O)O)c1nnnn1C1CCCCC1,CC(C)(C(=O)[O-])c1n[nH+]nn1C1CCCCC1	CC(C)(C(=O)[O-])c1nnnn1C1CCCCC1	mol15148	CC(C)(C(=O)O)c1nnnn1C1CCCCC1
3.12	Datawarrior	1	0	O=[N+]([O-])c1ccc(/C=[NH+]/c2ncccn2)cc1,O=[N+]([O-])c1ccc(/C=N/c2nccc[nH+]2)cc1	O=[N+]([O-])c1ccc(/C=N/c2ncccn2)cc1	mol15149	O=[N+]([O-])c1ccc(/C=N/c2ncccn2)cc1
5.46	Datawarrior	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
2.19	Datawarrior	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
7.06	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
1.3	Datawarrior	2	1	Nc1ccc(S(=O)(=O)Nc2ccc[nH+][nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]n2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
6.42	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
2.0	Datawarrior	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.04	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
1.77	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
6.17	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
1.3	Datawarrior	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc[nH+]cn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]c[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2ccncn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
6.62	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
1.9	Datawarrior	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cncnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cncnc2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
4.4	Datawarrior	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol4244	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1
4.0	Datawarrior	0	-1	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1	Cc1nonc1[N-]S(=O)(=O)c1ccc(N)cc1	mol4245	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
6.25	Datawarrior	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
3.42	Datawarrior	2	1	C[NH+](C)c1ccc(/C=C/c2cc[nH+]cc2)cc1	CN(C)c1ccc(/C=C/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/C=C/c2ccncc2)cc1	mol15150	CN(C)c1ccc(/C=C/c2ccncc2)cc1
7.92	Datawarrior	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
5.61	Datawarrior	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
8.8	Datawarrior	0	-1	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	mol15152	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S
4.98	Datawarrior	1	0	O=C(C[NH+]1CCOCC1)NCc1ccccc1	O=C(CN1CCOCC1)NCc1ccccc1	mol15153	O=C(CN1CCOCC1)NCc1ccccc1
9.14	Datawarrior	0	-1	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CCC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol15154	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
6.3	Datawarrior	0	-1	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=S)NC1=O	mol11791	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O
7.12	Datawarrior	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
11.8	Datawarrior	-1	-2	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
9.05	Datawarrior	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.89	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.9	Datawarrior	0	-1	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S([NH-])(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
3.8	Datawarrior	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
9.3	Datawarrior	0	-1	O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	O=c1nc([O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	mol15156	O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O
8.4	Datawarrior	0	-1	CCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCc1c(-c2ccccc2)n[n-]c1O	mol15157	CCCCCc1c(-c2ccccc2)n[nH]c1O
2.4	Datawarrior	1	0	Cc1c(C(C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	mol6854	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
7.71	Datawarrior	1	0	O=C(C[NH+]1CCCCC1)NCc1ccccc1	O=C(CN1CCCCC1)NCc1ccccc1	mol15159	O=C(CN1CCCCC1)NCc1ccccc1
7.85	Datawarrior	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1	Cc1ccc(NC(=O)CN2CCCCC2)cc1	mol15160	Cc1ccc(NC(=O)CN2CCCCC2)cc1
7.7	Datawarrior	1	0	Cc1ccccc1NC(=O)C[NH+]1CCCCC1	Cc1ccccc1NC(=O)CN1CCCCC1	mol15161	Cc1ccccc1NC(=O)CN1CCCCC1
9.24	Datawarrior	1	0	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	OCCNC1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
6.67	Datawarrior	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
4.4	Datawarrior	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)NC2=O	mol15163	C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O
8.1	Datawarrior	-1	-2	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)[N-]C2=O,C[C@@]12CC(=O)[N-][C@]1(CCC(=O)[O-])C(=O)NC2=O	mol15163	C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O
10.45	Datawarrior	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
10.54	Datawarrior	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
5.88	Datawarrior	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
10.89	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)[N-]Cc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
2.25	Datawarrior	1	0	Nc1ccc(S(=O)(=O)[NH2+]Cc2ccco2)cc1,[NH3+]c1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
3.39	Datawarrior	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
3.33	Datawarrior	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
10.97	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(F)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(F)cc2)cc1	mol15170	Cc1ccc(C(=S)Nc2ccc(F)cc2)cc1
10.63	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2cccc(F)c2)cc1	Cc1ccc(C(=S)[N-]c2cccc(F)c2)cc1	mol15171	Cc1ccc(C(=S)Nc2cccc(F)c2)cc1
11.18	Datawarrior	0	-1	Cc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	Cc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol15172	Cc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.89	Datawarrior	0	-1	Cc1ccc(NC(=S)c2cccc(Br)c2)cc1	Cc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol15173	Cc1ccc(NC(=S)c2cccc(Br)c2)cc1
8.95	Datawarrior	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
10.8	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Cl)cc2)cc1	mol15174	Cc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1
10.81	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Br)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Br)cc2)cc1	mol15175	Cc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
10.79	Datawarrior	0	-1	Cc1cccc(C)c1NC(=S)c1ccccc1	Cc1cccc(C)c1[N-]C(=S)c1ccccc1	mol15176	Cc1cccc(C)c1NC(=S)c1ccccc1
9.96	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1ccccc1	mol15177	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
10.41	Datawarrior	0	-1	Fc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	Fc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol15178	Fc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.16	Datawarrior	0	-1	Fc1cccc(NC(=S)c2ccc(Cl)cc2)c1	Fc1cccc([N-]C(=S)c2ccc(Cl)cc2)c1	mol15179	Fc1cccc(NC(=S)c2ccc(Cl)cc2)c1
10.1	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1cccc(Br)c1	S=C([N-]c1ccc(Cl)cc1)c1cccc(Br)c1	mol15180	S=C(Nc1ccc(Cl)cc1)c1cccc(Br)c1
10.32	Datawarrior	0	-1	Fc1ccc(NC(=S)c2cccc(Br)c2)cc1	Fc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol15181	Fc1ccc(NC(=S)c2cccc(Br)c2)cc1
9.96	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1cccc(Br)c1	S=C([N-]c1ccc(Br)cc1)c1cccc(Br)c1	mol15182	S=C(Nc1ccc(Br)cc1)c1cccc(Br)c1
10.01	Datawarrior	0	-1	Fc1cccc(NC(=S)c2cccc(Br)c2)c1	Fc1cccc([N-]C(=S)c2cccc(Br)c2)c1	mol15183	Fc1cccc(NC(=S)c2cccc(Br)c2)c1
10.25	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol15184	S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
10.24	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Br)cc1)c1ccc(Cl)cc1	mol15185	S=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1
6.23	Datawarrior	1	0	CC(=O)[C@@H](C[NH+]1CCOCC1)c1ccccc1	CC(=O)[C@@H](CN1CCOCC1)c1ccccc1	mol3941	CC(=O)C(CN1CCOCC1)c1ccccc1
5.99	Datawarrior	1	0	COc1cc(O)ccc1C(=[NH2+])c1ccccc1	COc1cc(O)ccc1C(=N)c1ccccc1,COc1cc([O-])ccc1C(=[NH2+])c1ccccc1	mol3469	COc1cc(O)ccc1C(=N)c1ccccc1
5.14	Datawarrior	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
9.23	Datawarrior	0	-1	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	CC(=Nc1ccccc1[O-])c1ccccc1O,CC(=[NH+]c1ccccc1[O-])c1ccccc1[O-],CC(=Nc1ccccc1O)c1ccccc1[O-]	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
10.0	Datawarrior	0	-1	O=C(/C(=N\O)c1ccccc1)c1ccccc1	O=C(/C(=N\[O-])c1ccccc1)c1ccccc1	mol15187	O=C(/C(=N\O)c1ccccc1)c1ccccc1
8.8	Datawarrior	0	-1	O=C(/C(=N/O)c1ccccc1)c1ccccc1	O=C(/C(=N/[O-])c1ccccc1)c1ccccc1	mol15188	O=C(/C(=N/O)c1ccccc1)c1ccccc1
8.9	Datawarrior	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
10.0	Datawarrior	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
10.9	Datawarrior	-1	-2	Cc1cc(Nc2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1[O-],Cc1cc(Nc2ccc([O-])cc2)cc(C)c1O	Cc1cc(Nc2ccc([O-])cc2)cc(C)c1[O-]	mol15190	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O
4.47	Datawarrior	0	-1	O=C(O)c1ccc(/N=C/c2ccccc2)cc1,O=C([O-])c1ccc(/[NH+]=C/c2ccccc2)cc1	O=C([O-])c1ccc(/N=C/c2ccccc2)cc1	mol15191	O=C(O)c1ccc(/N=C/c2ccccc2)cc1
1.97	Datawarrior	1	0	O=C(O)c1ccc(/[NH+]=C/c2ccccc2)cc1	O=C(O)c1ccc(/N=C/c2ccccc2)cc1,O=C([O-])c1ccc(/[NH+]=C/c2ccccc2)cc1	mol15191	O=C(O)c1ccc(/N=C/c2ccccc2)cc1
6.75	Datawarrior	1	0	Cc1cc(O)cc(O)c1C(=[NH2+])c1ccccc1	Cc1cc(O)cc([O-])c1C(=[NH2+])c1ccccc1,Cc1cc(O)cc(O)c1C(=N)c1ccccc1,Cc1cc([O-])cc(O)c1C(=[NH2+])c1ccccc1	mol3456	Cc1cc(O)cc(O)c1C(=N)c1ccccc1
8.61	Datawarrior	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
7.26	Datawarrior	1	0	O=C(CCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCN1CCOCC1)c1ccccc1	mol15193	O=C(CCCN1CCOCC1)c1ccccc1
7.98	Datawarrior	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
7.54	Datawarrior	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
7.91	Datawarrior	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
7.78	Datawarrior	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
8.63	Datawarrior	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.48	Datawarrior	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
8.46	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
6.8	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)c1cccc(Br)c1	O=C(CCN1CCOCC1)c1cccc(Br)c1	mol15197	O=C(CCN1CCOCC1)c1cccc(Br)c1
4.84	Datawarrior	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
8.83	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
8.23	Datawarrior	0	-1	[O-]c1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	[O-]c1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	mol15199	Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1
4.915	Datawarrior	1	0	Oc1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	mol15199	Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1
7.72	Datawarrior	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
7.91	Datawarrior	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
8.24	Datawarrior	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
7.82	Datawarrior	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
11.27	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccccc2)cc1	COc1ccc(C(=S)[N-]c2ccccc2)cc1	mol15204	COc1ccc(C(=S)Nc2ccccc2)cc1
11.36	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccccc2)cc1	COc1ccc([N-]C(=S)c2ccccc2)cc1	mol12000	COc1ccc(NC(=S)c2ccccc2)cc1
5.06	Datawarrior	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
10.32	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
10.06	Datawarrior	0	-1	C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])nc2NC1	C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)nc2NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1
1.45	Datawarrior	2	1	C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(nc([NH3+])[nH+]c2O)NC1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)[nH+]c(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(nc(N)[nH+]c2O)NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH+]c2O)[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)[nH+]c2NC1	C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH+]c2O)NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1
2.85	Datawarrior	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
8.85	Datawarrior	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
4.4	Datawarrior	1	0	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1[NH3+],Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1N	mol15208	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N
6.7	Datawarrior	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
9.5	Datawarrior	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
10.07	Datawarrior	-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
8.42	Datawarrior	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
5.93	Datawarrior	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
2.15	Datawarrior	2	1	OCC[NH+](CCO)Cc1[nH]c2ccccc2[nH+]1	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
8.48	Datawarrior	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
9.2	Datawarrior	0	-1	CO[P@@](=O)(Nc1nccs1)c1ccc(N)cc1	CO[P@@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol15213	COP(=O)(Nc1nccs1)c1ccc(N)cc1
7.12	Datawarrior	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
7.0	Datawarrior	0	-1	Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N	Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1N	mol15214	Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N
7.3	Datawarrior	0	-1	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1	Cc1cc(N)ccc1S(=O)(=O)[N-]c1nccs1	mol15215	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1
8.51	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.58	Datawarrior	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
1.0	Datawarrior	2	1	[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
0.59	Datawarrior	1	0	Cc1ccnc(NS(=O)(=O)c2ccccc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccccc2)n1,Cc1cc[nH+]c(NS(=O)(=O)c2ccccc2)n1	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1	mol15216	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1
0.77	Datawarrior	2	1	COc1ccc([O-])c(/[NH+]=[NH+]/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/[NH+]=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/[NH+]=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/N=[NH+]/c2[nH+]c(C)cs2)c1	COc1ccc([O-])c(/[NH+]=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/[NH+]=N/c2nc(C)cs2)c1,COc1ccc([O-])c(/N=[NH+]/c2[nH+]c(C)cs2)c1,COc1ccc([O-])c(/[NH+]=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/N=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/N=N/c2[nH+]c(C)cs2)c1	mol15217	COc1ccc(O)c(/N=N/c2nc(C)cs2)c1
7.98	Datawarrior	0	-1	COc1ccc([O-])c(/N=[NH+]/c2nc(C)cs2)c1,COc1ccc([O-])c(/N=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/N=N/c2nc(C)cs2)c1,COc1ccc([O-])c(/[NH+]=N/c2nc(C)cs2)c1	COc1ccc([O-])c(/N=N/c2nc(C)cs2)c1	mol15217	COc1ccc(O)c(/N=N/c2nc(C)cs2)c1
8.2	Datawarrior	0	-1	CCOC(=O)Nc1nnc(-c2ccccc2)s1	CCOC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15218	CCOC(=O)Nc1nnc(-c2ccccc2)s1
7.89	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
3.0	Datawarrior	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
1.59	Datawarrior	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
6.95	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)c(Cl)c1	mol15219	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1
6.6	Datawarrior	0	-1	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	mol15220	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1
1.82	Datawarrior	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
9.2	Datawarrior	0	-1	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	CCCc1c(C)[n-]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
7.18	Datawarrior	1	0	CCCc1c(C)[nH]n(C2CC[NH+](C)CC2)c1=O	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
4.03	Datawarrior	1	0	O=C(NNc1ccc(Br)cc1)c1cc[nH+]cc1,O=C(N[NH2+]c1ccc(Br)cc1)c1ccncc1	O=C(NNc1ccc(Br)cc1)c1ccncc1	mol15223	O=C(NNc1ccc(Br)cc1)c1ccncc1
5.37	Datawarrior	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1,Cc1nnc([NH2+]S(=O)(=O)c2ccc([O-])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc([O-])cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1	mol15224	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
8.81	Datawarrior	-1	-2	Cc1nnc(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc([O-])cc2)s1	mol15224	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
6.37	Datawarrior	0	-1	O=S(=O)(Nc1nccc[nH+]1)c1ccc([O-])cc1,O=S(=O)(Nc1ncccn1)c1ccc(O)cc1,O=S(=O)([NH2+]c1ncccn1)c1ccc([O-])cc1	O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1,O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1	mol15225	O=S(=O)(Nc1ncccn1)c1ccc(O)cc1
9.0	Datawarrior	-1	-2	O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1,O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1	O=S(=O)([N-]c1ncccn1)c1ccc([O-])cc1	mol15225	O=S(=O)(Nc1ncccn1)c1ccc(O)cc1
4.38	Datawarrior	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
4.85	Datawarrior	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
11.87	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1cccc(C)c1)C(C)=O	CCOC(=O)[C-](Cc1cccc(C)c1)C(C)=O,[CH2-]C(=O)[C@@H](Cc1cccc(C)c1)C(=O)OCC	mol15228	CCOC(=O)C(Cc1cccc(C)c1)C(C)=O
11.88	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1ccc(C)cc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccc(C)cc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccc(C)cc1)C(C)=O	mol15229	CCOC(=O)C(Cc1ccc(C)cc1)C(C)=O
3.42	Datawarrior	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
6.19	Datawarrior	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
4.53	Datawarrior	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
7.08	Datawarrior	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.64	Datawarrior	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
9.53	Datawarrior	0	-1	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
3.15	Datawarrior	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
6.33	Datawarrior	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
8.74	Datawarrior	1	0	CC[NH+](CC)CC(=O)N(C)c1ccccc1C	CCN(CC)CC(=O)N(C)c1ccccc1C	mol15238	CCN(CC)CC(=O)N(C)c1ccccc1C
8.01	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)cc(C)c1	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1	mol15239	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1
7.92	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)ccc1C	CCN(CC)CC(=O)Nc1cc(C)ccc1C	mol15240	CCN(CC)CC(=O)Nc1cc(C)ccc1C
7.72	Datawarrior	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
7.83	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH2+]CC(C)C	Cc1cccc(C)c1NC(=O)CNCC(C)C	mol15241	Cc1cccc(C)c1NC(=O)CNCC(C)C
8.04	Datawarrior	1	0	CCCC[NH2+]CC(=O)Nc1c(C)cccc1C	CCCCNCC(=O)Nc1c(C)cccc1C	mol15242	CCCCNCC(=O)Nc1c(C)cccc1C
7.95	Datawarrior	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
6.22	Datawarrior	1	0	CCCCCC/[NH+]=C/c1c(C)cnc(C)c1O,CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/N=C/c1c(C)c[nH+]c(C)c1O	CCCCCC/N=C/c1c(C)cnc(C)c1O,CCCCCC/N=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/[NH+]=C/c1c(C)cnc(C)c1[O-]	mol15244	CCCCCC/N=C/c1c(C)cnc(C)c1O
3.39	Datawarrior	2	1	CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1O	CCCCCC/[NH+]=C/c1c(C)cnc(C)c1O,CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/N=C/c1c(C)c[nH+]c(C)c1O	mol15244	CCCCCC/N=C/c1c(C)cnc(C)c1O
8.13	Datawarrior	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
8.21	Datawarrior	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
8.0	Datawarrior	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
8.36	Datawarrior	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
8.77	Datawarrior	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
7.9	Datawarrior	1	0	C[C@@H](O)CN(CC[NH+]1CCOCC1)C[C@@H](C)O,C[C@@H](O)C[NH+](CCN1CCOCC1)C[C@@H](C)O	C[C@@H](O)CN(CCN1CCOCC1)C[C@@H](C)O	mol3944	CC(O)CN(CCN1CCOCC1)CC(C)O
5.02	Datawarrior	0	-1	CC[C@](C)(O)c1cnc(CC(C)C)c(O)[n+]1[O-],CC[C@](C)(O)c1cnc(CC(C)C)c([O-])[n+]1O,CC[C@](C)(O)c1c[nH+]c(CC(C)C)c([O-])[n+]1[O-]	CC[C@](C)(O)c1cnc(CC(C)C)c([O-])[n+]1[O-]	mol15250	CCC(C)(O)c1cnc(CC(C)C)c(O)[n+]1[O-]
6.28	Datawarrior	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
9.47	Datawarrior	1	0	CCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCNCc1ccc(C)cc1	mol15251	CCCCCCCCNCc1ccc(C)cc1
4.56	Datawarrior	1	0	CCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCNc1ccccc1	mol15252	CCCCCCCCCCNc1ccccc1
4.7	Datawarrior	0	-1	O=C(O)CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)NOCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
10.2	Datawarrior	-1	-2	O=C([O-])CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)[N-]OCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
4.4	Datawarrior	0	-1	C=C(C)/C=C(/C(=O)O)c1ccc([N+](=O)[O-])cc1	C=C(C)/C=C(/C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol15253	C=C(C)/C=C(/C(=O)O)c1ccc([N+](=O)[O-])cc1
9.54	Datawarrior	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
2.96	Datawarrior	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
4.1	Datawarrior	1	0	CCOCC[NH+](CCOCC)c1ccccc1	CCOCCN(CCOCC)c1ccccc1	mol15256	CCOCCN(CCOCC)c1ccccc1
9.87	Datawarrior	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
7.0	Datawarrior	0	-1	Cc1cccc(CCCCCCCC(=O)[O-])[nH+]1,Cc1cccc(CCCCCCCC(=O)O)n1	Cc1cccc(CCCCCCCC(=O)[O-])n1	mol15258	Cc1cccc(CCCCCCCC(=O)O)n1
4.6	Datawarrior	1	0	Cc1cccc(CCCCCCCC(=O)O)[nH+]1	Cc1cccc(CCCCCCCC(=O)[O-])[nH+]1,Cc1cccc(CCCCCCCC(=O)O)n1	mol15258	Cc1cccc(CCCCCCCC(=O)O)n1
3.77	Datawarrior	0	-1	CC(=O)Oc1ccccc1C(=O)NCC(=O)O	CC(=O)Oc1ccccc1C(=O)NCC(=O)[O-]	mol15259	CC(=O)Oc1ccccc1C(=O)NCC(=O)O
2.2	Datawarrior	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
8.17	Datawarrior	-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
11.79	Datawarrior	-2	-3	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-]	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
2.1	Datawarrior	1	0	COc1ccc(O)c(C[NH2+][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(C[NH2+][C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
8.3	Datawarrior	0	-1	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(C[NH2+][C@@H](CO)C(=O)[O-])c1	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	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
10.4	Datawarrior	-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
6.8	Datawarrior	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
4.79	Datawarrior	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
3.75	Datawarrior	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
9.7	Datawarrior	1	0	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	CCN(CC)CCNc1nc(N)nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
7.9	Datawarrior	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
6.0	Datawarrior	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
-0.78	Datawarrior	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)c([N+](=O)[O-])c1,Cc1ccc([NH2+]N=C(C#N)C#N)c([N+](=O)[O-])c1	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1	mol15264	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1
2.5	Datawarrior	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
6.0	Datawarrior	1	0	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-]	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O,N[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
9.5	Datawarrior	0	-1	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)[O-]	mol15266	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O
11.5	Datawarrior	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
11.9	Datawarrior	0	-1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	CNC(=[N-])CCNS(=O)(=O)c1ccc(C)cc1,CNC(=N)CC[N-]S(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
10.02	Datawarrior	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
6.0	Datawarrior	0	-1	O=CC1c2ccccc2C(=O)c2ccccc21	O=C[c-]1c2ccccc2c(=O)c2ccccc21	mol15269	O=CC1c2ccccc2C(=O)c2ccccc21
4.18	Datawarrior	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
3.7	Datawarrior	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.65	Datawarrior	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
9.38	Datawarrior	0	-1	Oc1ccc2cccc(-c3ccccc3)c2c1	[O-]c1ccc2cccc(-c3ccccc3)c2c1	mol15274	Oc1ccc2cccc(-c3ccccc3)c2c1
2.92	Datawarrior	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
3.89	Datawarrior	0	-1	O=C(O)C1c2ccccc2Oc2ccccc21	O=C([O-])C1c2ccccc2Oc2ccccc21	mol15277	O=C(O)C1c2ccccc2Oc2ccccc21
2.07	Datawarrior	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
10.37	Datawarrior	0	-1	O=C1CSc2ncnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2[N-]1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
6.09	Datawarrior	0	-1	Cn1c[nH+]c2c1C(=O)c1ncnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1[nH+]cnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O	Cn1cnc2c1C(=O)c1ncnc([O-])c1C2=O	mol15279	Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O
5.93	Datawarrior	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
5.99	Datawarrior	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
5.34	Datawarrior	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
5.9	Datawarrior	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
5.27	Datawarrior	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
5.45	Datawarrior	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
8.2	Datawarrior	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(-c2ccccc2)nc2ccccc12	Nc1cc(-c2ccccc2)nc2ccccc12	mol15280	Nc1cc(-c2ccccc2)nc2ccccc12
10.29	Datawarrior	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
12.6	Datawarrior	0	-1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	c1ccc(-c2c[n-]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
10.27	Datawarrior	1	0	CN1CCC[NH+](C)c2cccc3cccc1c23	CN1CCCN(C)c2cccc3cccc1c23	mol15282	CN1CCCN(C)c2cccc3cccc1c23
7.46	Datawarrior	1	0	CCc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol15283	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2
1.8	Datawarrior	1	0	O=C(c1ccccc1)n1c[nH+]c2ccccc21	O=C(c1ccccc1)n1cnc2ccccc21	mol15284	O=C(c1ccccc1)n1cnc2ccccc21
1.96	Datawarrior	1	0	c1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol15285	c1ccc(-c2nnc(-c3ccccc3)o2)cc1
8.92	Datawarrior	0	-1	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	Cn1c(-c2ccccc2[O-])nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
5.76	Datawarrior	1	0	Cn1c(-c2ccccc2O)[nH+]c2ccccc21	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
8.3	Datawarrior	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
4.49	Datawarrior	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
7.26	Datawarrior	1	0	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.94	Datawarrior	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
6.15	Datawarrior	2	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	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.55	Datawarrior	0	-1	O=C(O)Cn1c2ccccc2c2ccccc21	O=C([O-])Cn1c2ccccc2c2ccccc21	mol15289	O=C(O)Cn1c2ccccc2c2ccccc21
5.22	Datawarrior	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.0	Datawarrior	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
3.0	Datawarrior	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
7.72	Datawarrior	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
0.84	Datawarrior	1	0	c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15290	c1ccc(-c2cnc(-c3ccccc3)o2)cc1
7.65	Datawarrior	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
9.01	Datawarrior	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
4.16	Datawarrior	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
10.93	Datawarrior	0	-1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	c1ccc(CNc2ncnc3[n-]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.52	Datawarrior	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
3.53	Datawarrior	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
4.61	Datawarrior	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
4.09	Datawarrior	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
-1.0	Datawarrior	2	1	c1ccc(CNc2nc[nH+]c3[nH]c[nH+]c23)cc1,c1ccc(C[NH2+]c2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]c[nH+]c23)cc1,c1ccc(C[NH2+]c2nc[nH+]c3[nH]cnc23)cc1,c1ccc(C[NH2+]c2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2[nH+]c[nH+]c3[nH]cnc23)cc1	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
3.8	Datawarrior	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
4.65	Datawarrior	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
4.84	Datawarrior	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
5.3	Datawarrior	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
6.4	Datawarrior	1	0	Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1	mol4486	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
3.3	Datawarrior	2	1	[NH3+]c1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1	Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1	mol4486	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
8.6	Datawarrior	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
6.24	Datawarrior	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
12.55	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.37	Datawarrior	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
14.1	Datawarrior	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
2.36	Datawarrior	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
2.64	Datawarrior	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
11.0	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]CCCCCCCCCCCC	CCCCCCCCCCCCNCCCCCCCCCCCC	mol3260	CCCCCCCCCCCCNCCCCCCCCCCCC
5.7	Datawarrior	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
9.19	Datawarrior	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3268	CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
5.5	Datawarrior	0	-1	O=C1Oc2ccccc2C(=O)[C@@H]1C[C@H]1C(=O)Oc2ccccc2C1=O	O=C1Oc2ccccc2C(=O)[C@@H]1C[c-]1c(=O)oc2ccccc2c1=O	mol15300	O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O
8.3	Datawarrior	-1	-2	O=C1Oc2ccccc2C(=O)[C@@H]1Cc1c([O-])c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1C[c-]1c(=O)oc2ccccc2c1=O	mol15301	O=C1Oc2ccccc2C(=O)C1Cc1c(O)c2ccccc2oc1=O
8.5	Datawarrior	1	0	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1,CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1	mol15302	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
4.05	Datawarrior	2	1	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1,CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	mol15302	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
7.6	Datawarrior	0	-1	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,[O-]c1c(Cc2ccccc2)c(-c2ccccc2)[nH+]n1-c1ccccc1	[O-]c1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1	mol15303	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
7.24	Datawarrior	1	0	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol15304	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.12	Datawarrior	2	1	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol15304	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
9.8	Datawarrior	0	-1	COc1cc2c(cc1[O-])[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)[NH+]1C,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)N1C	mol15305	COc1cc2c(cc1O)[C@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C
9.55	Datawarrior	0	-1	COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@H]21,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	mol15306	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21
9.85	Datawarrior	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
7.03	Datawarrior	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
3.47	Datawarrior	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	mol15311	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC
6.76	Datawarrior	1	0	COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC	mol15312	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC
8.73	Datawarrior	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
8.55	Datawarrior	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
10.2	Datawarrior	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
2.6	Datawarrior	1	0	C[NH+]1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	mol15315	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
5.58	Datawarrior	1	0	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol15316	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
8.71	Datawarrior	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
5.68	Datawarrior	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
8.45	Datawarrior	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	mol15319	COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
4.29	Datawarrior	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
4.24	Datawarrior	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
4.18	Datawarrior	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
3.38	Datawarrior	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
4.17	Datawarrior	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
4.19	Datawarrior	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
3.1	Datawarrior	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@@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O	mol15326	O=C(O)[C@@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
11.25	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.8	Datawarrior	2	1	c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1	c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
10.54	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.08	Datawarrior	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
6.29	Datawarrior	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
6.9	Datawarrior	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
5.0	Datawarrior	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
5.41	Datawarrior	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
6.75	Datawarrior	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
1.44	Datawarrior	2	1	FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	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	mol15332	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
8.9	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
4.54	Datawarrior	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
8.8	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
4.14	Datawarrior	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
10.14	Datawarrior	1	0	CN1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1	mol15335	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1
7.92	Datawarrior	2	1	C[NH+]1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	CN1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	mol15335	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1
8.0	Datawarrior	0	-1	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15336	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
2.8	Datawarrior	0	-1	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	mol15337	Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)cc1
11.61	Datawarrior	1	0	O=C(Cc1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	mol15338	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1
-3.15	Datawarrior	2	1	O=[N+]([O-])c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	mol15341	O=[N+]([O-])c1ccc(/C=C/c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
7.7	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
5.75	Datawarrior	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
6.84	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
6.98	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
8.0	Datawarrior	1	0	C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1	mol15343	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
8.86	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
6.94	Datawarrior	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
7.03	Datawarrior	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	Datawarrior	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
5.75	Datawarrior	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
3.83	Datawarrior	1	0	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1[NH2+]CCc1ccccc1	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1NCCc1ccccc1	mol15347	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1
8.18	Datawarrior	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	mol15348	O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
10.8	Datawarrior	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	mol15349	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
5.49	Datawarrior	1	0	OC[C@@H]1O[C@H](n2ccc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2ccc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O	mol15350	OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O
7.31	Datawarrior	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
7.14	Datawarrior	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
8.33	Datawarrior	0	-1	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	CN1C[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[n-]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
3.42	Datawarrior	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
9.17	Datawarrior	0	-1	CN1C[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,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@H]12	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
3.94	Datawarrior	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)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	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
9.2	Datawarrior	0	-1	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	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]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
3.38	Datawarrior	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
9.0	Datawarrior	0	-1	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	CN1C[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[n-]cc(c34)C[C@H]12	mol15355	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
3.38	Datawarrior	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	mol15355	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
6.84	Datawarrior	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
7.72	Datawarrior	1	0	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1	mol15357	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1
7.02	Datawarrior	0	-1	O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2s1,O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2s1	mol15358	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
4.1	Datawarrior	1	0	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](n2cnc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O	mol15359	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O
6.28	Datawarrior	2	1	CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CO[NH+]=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=NO	CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=N[O-]	mol15360	CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO
6.4	Datawarrior	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.6	Datawarrior	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
7.8	Datawarrior	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
3.6	Datawarrior	0	-1	O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol15361	O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
2.85	Datawarrior	0	-1	O=C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	O=C(O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	mol15362	O=C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
4.01	Datawarrior	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
4.13	Datawarrior	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
3.41	Datawarrior	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
7.12	Datawarrior	0	-1	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol15366	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1
6.15	Datawarrior	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-]
5.35	Datawarrior	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-]
6.71	Datawarrior	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
6.41	Datawarrior	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
6.84	Datawarrior	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
6.01	Datawarrior	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
6.71	Datawarrior	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
7.38	Datawarrior	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-]
10.84	Datawarrior	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
7.13	Datawarrior	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
9.7	Datawarrior	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
5.46	Datawarrior	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
0.9	Datawarrior	2	1	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nc(C)cc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)n2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc[nH+]2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
7.9	Datawarrior	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
9.0	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1	mol15378	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1
4.29	Datawarrior	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
8.5	Datawarrior	1	0	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.82	Datawarrior	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
8.31	Datawarrior	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
9.0	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1Cl,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl	mol15380	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl
3.46	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1Cl,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	mol15380	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1	O=C([CH-]C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,O=C(CC(=O)c1ccccc1)[N-]c1cccc([N+](=O)[O-])c1	mol15381	O=C(CC(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]	O=C(CC(=O)c1ccccc1)[N-]c1ccccc1[N+](=O)[O-],O=C([CH-]C(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]	mol15382	O=C(CC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]
8.7	Datawarrior	0	-1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)[N-]c1ccccc1,O=C([CH-]C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	mol15383	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
8.91	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1	O=C([CH-]C(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1,O=C(CC(=O)c1ccccc1)[N-]c1ccc([N+](=O)[O-])cc1	mol15384	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
2.84	Datawarrior	1	0	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(=[OH+])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	mol15385	CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
4.4	Datawarrior	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC(=O)[O-])cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
11.7	Datawarrior	-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
10.6	Datawarrior	0	-1	CCCCCCCCCc1c(O)n[nH]c1-c1ccccc1	CCCCCCCCCc1c([O-])n[nH]c1-c1ccccc1,CCCCCCCCCc1c(O)n[n-]c1-c1ccccc1	mol15388	CCCCCCCCCc1c(O)n[nH]c1-c1ccccc1
7.27	Datawarrior	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
9.3	Datawarrior	1	0	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-],C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1O,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O,C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1[O-],CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-]	mol15390	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O
3.31	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-],C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1O,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	mol15390	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O
5.65	Datawarrior	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
3.62	Datawarrior	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
10.46	Datawarrior	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=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
10.5	Datawarrior	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
6.02	Datawarrior	1	0	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CC[NH+](C)CC1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1,COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1	mol15392	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1
9.12	Datawarrior	0	-1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1,COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CCN(C)CC1	mol15392	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1
4.66	Datawarrior	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
9.54	Datawarrior	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-],CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-]	mol15394	CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O
7.07	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-],CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	mol15394	CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O
-0.87	Datawarrior	2	1	N#CC(C#N)=N[NH2+]c1ccc(/[NH+]=N/c2ccccc2)cc1,N#CC(C#N)=[NH+][NH2+]c1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=[NH+]Nc1ccc(/N=[NH+]/c2ccccc2)cc1,N#CC(C#N)=NNc1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,N#CC(C#N)=[NH+]Nc1ccc(/[NH+]=N/c2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(/N=[NH+]/c2ccccc2)cc1	N#CC(C#N)=[NH+]Nc1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=NNc1ccc(/N=[NH+]/c2ccccc2)cc1	mol15395	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1
7.33	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1	N#CC(C#N)=N[N-]c1ccc(/N=N/c2ccccc2)cc1	mol15395	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1
6.8	Datawarrior	1	0	[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-]	[NH3+][C@@H](Cc1c[nH]cn1)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]cn1)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
7.8	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)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]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.6	Datawarrior	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
2.25	Datawarrior	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
7.98	Datawarrior	0	-1	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
11.07	Datawarrior	-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
10.25	Datawarrior	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
4.21	Datawarrior	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
8.69	Datawarrior	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
8.84	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccccc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccccc2)CCC1(C)C	mol15401	CC1=C(CC(C)NCC(O)c2ccccc2)CCC1(C)C
6.24	Datawarrior	1	0	CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	mol15402	CCCCOc1ccc(OCCCN2CCOCC2)cc1
3.22	Datawarrior	0	-1	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	mol15403	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
2.58	Datawarrior	1	0	CCc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1CC,CCc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1CC	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1CC	mol15404	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1CC
10.22	Datawarrior	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
8.81	Datawarrior	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
7.85	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
8.7	Datawarrior	0	-1	Nc1ccc([P@@](=O)(Nc2nccs2)OCC(F)(F)F)cc1	Nc1ccc([P@@](=O)([N-]c2nccs2)OCC(F)(F)F)cc1	mol15405	Nc1ccc(P(=O)(Nc2nccs2)OCC(F)(F)F)cc1
7.29	Datawarrior	-1	-2	COc1cc(OC)nc(NS(=O)(=O)c2ccc([O-])cc2)n1,COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15406	COc1cc(OC)nc(NS(=O)(=O)c2ccc(O)cc2)n1
9.05	Datawarrior	-1	-2	COc1cc(OC)nc(NS(=O)(=O)c2ccc([O-])cc2)n1,COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15406	COc1cc(OC)nc(NS(=O)(=O)c2ccc(O)cc2)n1
6.9	Datawarrior	1	0	CC[C@]12CCC[NH+]3CCc4c(n(c5ccccc45)CC1)[C@@H]32	CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32	mol15407	CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32
10.6	Datawarrior	1	0	c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3	c1ccc2c(c1)[n-]c1c2cc[n+]2cc3c(cc12)CCCC3	mol15408	c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3
8.83	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15409	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.72	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H]([NH2+]CC[C@]314)[C@H]2O	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@H]2O	mol15410	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@H]2O
9.17	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H]([NH2+]CC[C@]314)[C@@H]2O	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@@H]2O	mol15411	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@@H]2O
7.97	Datawarrior	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
8.94	Datawarrior	0	-1	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	CN1CC[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
9.85	Datawarrior	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.96	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
11.5	Datawarrior	-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
5.59	Datawarrior	1	0	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+],CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,CSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15414	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
10.2	Datawarrior	-2	-3	CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-]	CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol15415	CC/C=C/Cc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
6.4	Datawarrior	-1	-2	CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]c(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S	CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol15415	CC/C=C/Cc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
2.1	Datawarrior	0	-1	O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](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(CCNS(=O)(=O)c1ccccc1)CC(=O)O	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	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
7.82	Datawarrior	-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
9.14	Datawarrior	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
5.15	Datawarrior	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
5.48	Datawarrior	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
3.33	Datawarrior	1	0	CCCCCCC[NH+](CCCCCCC)c1ccccc1	CCCCCCCN(CCCCCCC)c1ccccc1	mol15418	CCCCCCCN(CCCCCCC)c1ccccc1
11.2	Datawarrior	0	-1	C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1	C=C/C(C)=C/[C@@H](C)C(=O)[CH-][C@@H](O)CC1CC(=O)NC(=O)C1,C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)[N-]C(=O)C1,C=C/C(C)=C/[C-](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1,C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H]([O-])CC1CC(=O)NC(=O)C1	mol15419	C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1
7.0	Datawarrior	1	0	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H]([NH+](C)C)[C@H](O)[C@H]1O	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]1O	mol15420	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]1O
3.76	Datawarrior	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
2.17	Datawarrior	0	-1	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	O=C(C1=C([O-])C(=O)c2ccccc2C1=O)c1ccccc1	mol15422	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1
4.44	Datawarrior	0	-1	O=C1C(O)=C(/C=C/c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(/C=C/c2ccccc2)C(=O)c2ccccc21	mol15423	O=C1C(O)=C(/C=C/c2ccccc2)C(=O)c2ccccc21
8.12	Datawarrior	0	-1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2O)CC1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2[O-])CC1	mol15424	CC1(C)C=CC(C)(c2cc3ccc(=O)oc3cc2O)CC1
3.9	Datawarrior	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
6.74	Datawarrior	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
3.74	Datawarrior	2	1	c1ccc(-c2ccc([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)[nH+][nH+]2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)[nH+]n2)cc1	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	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
4.69	Datawarrior	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
7.81	Datawarrior	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
2.43	Datawarrior	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
7.0	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2SCc2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C	mol15428	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C
7.98	Datawarrior	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
3.0	Datawarrior	1	0	O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12,O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12	mol15429	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
1.59	Datawarrior	1	0	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)[nH+]1	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)[nH+]1,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)n1	mol15430	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)n1
7.0	Datawarrior	0	-1	CCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15431	CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
4.32	Datawarrior	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	mol15432	Cc1ccc2c(c1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
10.73	Datawarrior	0	-1	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c([O-])c2ccccc12,O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(CN2CCCCC2)c([O-])c2ccccc12	mol15434	O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12
8.96	Datawarrior	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
7.96	Datawarrior	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
8.28	Datawarrior	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
8.2	Datawarrior	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
7.46	Datawarrior	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
7.25	Datawarrior	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
4.09	Datawarrior	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
9.66	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol15437	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
1.41	Datawarrior	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
3.65	Datawarrior	1	0	CN(C)c1nc[nH+]c2c1ncn2[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,CN(C)c1[nH+]cnc2c1ncn2[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)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15439	CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.1	Datawarrior	1	0	CSc1nc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(N)[nH+]1,CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH+]1,CSc1nc(N)c2c(n1)[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CSc1nc([NH3+])c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	mol15440	CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
7.69	Datawarrior	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
3.2	Datawarrior	1	0	COc1nc([NH3+])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,COc1nc(N)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,COc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)[nH+]1	COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol15442	COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
7.2	Datawarrior	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
9.15	Datawarrior	0	-1	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1[O-]	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
5.9	Datawarrior	1	0	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1O,CCc1c(-c2ccccc2)[nH+]n(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
7.5	Datawarrior	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
7.2	Datawarrior	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
5.6	Datawarrior	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
9.59	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
5.77	Datawarrior	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
3.4	Datawarrior	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
8.4	Datawarrior	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
10.35	Datawarrior	1	0	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	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.12	Datawarrior	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
7.74	Datawarrior	2	1	CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4998	CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
4.0	Datawarrior	0	-1	Cc1cc(C)c([C@@H](C(=O)O)c2ccccc2)c(C)c1	Cc1cc(C)c([C@@H](C(=O)[O-])c2ccccc2)c(C)c1	mol15451	Cc1cc(C)c(C(C(=O)O)c2ccccc2)c(C)c1
4.3	Datawarrior	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
4.21	Datawarrior	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
4.67	Datawarrior	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
4.46	Datawarrior	0	-1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1	mol15455	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
4.2	Datawarrior	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
5.77	Datawarrior	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
7.44	Datawarrior	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
2.35	Datawarrior	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
-0.89	Datawarrior	3	2	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
6.0	Datawarrior	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
7.49	Datawarrior	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
7.32	Datawarrior	0	-1	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1	CC(=O)N(c1ccccc1)c1nnc(S([NH-])(=O)=O)s1	mol15458	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1
8.52	Datawarrior	1	0	C(=C/C=N/c1ccccc1)\C=C\[NH2+]c1ccccc1,C(=C/C=[NH+]/c1ccccc1)\C=C\Nc1ccccc1	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1	mol15459	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1
7.22	Datawarrior	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
9.16	Datawarrior	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
6.5	Datawarrior	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
8.42	Datawarrior	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
8.57	Datawarrior	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	mol15462	N[C@H]1CCCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
6.63	Datawarrior	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
7.41	Datawarrior	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
7.5	Datawarrior	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
6.91	Datawarrior	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
6.81	Datawarrior	1	0	O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	mol15463	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
10.35	Datawarrior	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
9.2	Datawarrior	0	-1	CCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol15466	CCCCCCCc1c(-c2ccccc2)n[nH]c1O
5.28	Datawarrior	1	0	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1[nH]c2ccccc2[nH+]1	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1	mol15467	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1
4.1	Datawarrior	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
9.32	Datawarrior	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
8.0	Datawarrior	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
8.9	Datawarrior	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
6.4	Datawarrior	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
6.63	Datawarrior	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
11.71	Datawarrior	-1	-2	NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	mol15472	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
2.35	Datawarrior	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
3.25	Datawarrior	1	0	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	O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
8.05	Datawarrior	0	-1	O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1O	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1[O-]	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
11.98	Datawarrior	-1	-2	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1[O-]	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1[O-]	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
2.35	Datawarrior	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
3.25	Datawarrior	1	0	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	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
8.05	Datawarrior	0	-1	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-]	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
11.95	Datawarrior	-1	-2	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-]	O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
2.4	Datawarrior	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
3.25	Datawarrior	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
8.08	Datawarrior	0	-1	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-]	O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
12.01	Datawarrior	-1	-2	O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
8.29	Datawarrior	1	0	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	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1	mol15476	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1
6.29	Datawarrior	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
9.26	Datawarrior	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
8.9	Datawarrior	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
7.03	Datawarrior	0	-1	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
10.35	Datawarrior	-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
6.34	Datawarrior	0	-1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
11.46	Datawarrior	-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
3.22	Datawarrior	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
7.75	Datawarrior	-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
8.66	Datawarrior	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
6.12	Datawarrior	1	0	O=C(O)c1ccccc1/[NH+]=C/C=C/c1ccccc1	O=C(O)c1ccccc1/N=C/C=C/c1ccccc1,O=C([O-])c1ccccc1/[NH+]=C/C=C/c1ccccc1	mol15481	O=C(O)c1ccccc1/N=C/C=C/c1ccccc1
9.46	Datawarrior	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
8.85	Datawarrior	0	-1	CC1=CC(=[NH+]c2ccc([O-])cc2)C(C(C)C)=CC1=O,CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O	CC1=CC(=Nc2ccc([O-])cc2)C(C(C)C)=CC1=O	mol15482	CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O
9.85	Datawarrior	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
10.74	Datawarrior	-1	-2	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-]	Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
8.8	Datawarrior	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
9.85	Datawarrior	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
10.82	Datawarrior	-1	-2	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	Cc1cc([O-])c(C(C)C)cc1Nc1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
8.62	Datawarrior	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
9.03	Datawarrior	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
11.48	Datawarrior	0	-1	CN(C)Cc1cc(OCc2ccccc2)ccc1O,C[NH+](C)Cc1cc(OCc2ccccc2)ccc1[O-]	CN(C)Cc1cc(OCc2ccccc2)ccc1[O-]	mol15488	CN(C)Cc1cc(OCc2ccccc2)ccc1O
10.23	Datawarrior	0	-1	C[NH+](C)Cc1cc(C(=O)c2ccccc2)ccc1[O-],CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1[O-]	mol15489	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O
11.85	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccc(OC)cc2)cc1	COc1ccc([N-]C(=S)c2ccc(OC)cc2)cc1	mol15490	COc1ccc(NC(=S)c2ccc(OC)cc2)cc1
9.8	Datawarrior	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.94	Datawarrior	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
8.88	Datawarrior	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
11.79	Datawarrior	0	-1	CC(C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1	CC(C)N[C@H](c1ccccc1)[C@H]([O-])c1ccccc1	mol15492	CC(C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1
10.14	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1	COc1ccc(C(=S)[N-]c2ccc(Cl)c(Cl)c2)cc1	mol15493	COc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1
11.53	Datawarrior	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
6.94	Datawarrior	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
3.96	Datawarrior	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
10.6	Datawarrior	1	0	CCC[C@H]1NC(Nc2ccc(SC)cc2)=NC(N)=[NH+]1,CCC[C@@H]1N=C(N)[NH+]=C(Nc2ccc(SC)cc2)N1	CCC[C@@H]1N=C(N)N=C(Nc2ccc(SC)cc2)N1	mol15496	CCCC1N=C(N)N=C(Nc2ccc(SC)cc2)N1
8.69	Datawarrior	-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
2.36	Datawarrior	0	-1	CC(=O)c1cc(F)cc(NC(=O)c2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2n[nH+]n[nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
7.1	Datawarrior	-1	-2	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1[O-]	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
4.2	Datawarrior	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
2.37	Datawarrior	2	1	Cc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1C	Cc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1C	mol15499	Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C
2.16	Datawarrior	2	1	CCc1cccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)c1,CCc1cccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)c1,CCc1cccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)c1	CCc1cccc(/N=N/c2ccc([NH+](C)C)cc2)c1,CCc1cccc(/N=[NH+]/c2ccc(N(C)C)cc2)c1	mol15500	CCc1cccc(/N=N/c2ccc(N(C)C)cc2)c1
10.0	Datawarrior	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.65	Datawarrior	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
6.87	Datawarrior	-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
3.95	Datawarrior	0	-1	O=C([O-])C[NH+](CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)O)Cc1[nH]c2ccccc2[nH+]1,O=C([O-])C[NH+](CC(=O)O)Cc1nc2ccccc2[nH]1	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	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
8.6	Datawarrior	0	-1	CO[P@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CO[P@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol15502	COP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
10.23	Datawarrior	0	-1	CN(C)Cc1cc(/[NH+]=N/c2ccccc2)ccc1[O-],CN(C)Cc1cc(/N=[NH+]/c2ccccc2)ccc1[O-],CN(C)Cc1cc(/N=N/c2ccccc2)ccc1O,C[NH+](C)Cc1cc(/N=N/c2ccccc2)ccc1[O-]	CN(C)Cc1cc(/N=N/c2ccccc2)ccc1[O-]	mol15503	CN(C)Cc1cc(/N=N/c2ccccc2)ccc1O
0.68	Datawarrior	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
3.01	Datawarrior	1	0	[NH3+]c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	mol15505	Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
5.87	Datawarrior	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
14.4	Datawarrior	-1	-2	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.52	Datawarrior	0	-1	Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([O-])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([O-])cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc([O-])cc2)n1	mol15507	Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1
9.16	Datawarrior	-1	-2	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc([O-])cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15507	Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1
5.9	Datawarrior	0	-1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1O,Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	mol15508	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]
8.31	Datawarrior	2	1	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/[O-]	mol15509	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCCN	mol3270	CCCCCCCCCCCCCCCCCCN
7.2	Datawarrior	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
7.5	Datawarrior	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
7.6	Datawarrior	1	0	CCCCCCCCCC[NH+](C[C@H](C)O)C[C@H](C)O	CCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O	mol3258	CCCCCCCCCCN(CC(C)O)CC(C)O
9.02	Datawarrior	1	0	CN(C)CCCCCCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCCCCCNC(=O)/C=N/O	C[NH+](C)CCCCCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCCCCNC(=O)/C=N/O	mol15510	CN(C)CCCCCCCCCCNC(=O)/C=N/O
10.57	Datawarrior	0	-1	C[NH+](C)CCCCCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCCCCNC(=O)/C=N/[O-]	mol15510	CN(C)CCCCCCCCCCNC(=O)/C=N/O
4.38	Datawarrior	0	-1	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-]	NC(=O)CC[C@H](N)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
7.62	Datawarrior	-1	-2	NC(=O)CC[C@H](N)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-]	NC(=O)CC[C@H](N)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
3.14	Datawarrior	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
6.72	Datawarrior	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
7.42	Datawarrior	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
8.84	Datawarrior	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	mol15512	CN1C[C@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
8.3	Datawarrior	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	mol15513	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
9.12	Datawarrior	1	0	c1ccc([C@@H]2C[NH+]3CCC[C@@H]3c3ccccc32)cc1	c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1	mol15514	c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
4.49	Datawarrior	1	0	Cc1c([NH3+])ccc2c1-c1c(ccc3ccccc13)C2	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2	mol15515	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2
9.13	Datawarrior	1	0	C[C@H]1C[C@@]23[C@@H]4CCC[NH+]2CCC[C@H]3[C@@H](O)C[C@H]4C1=O	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@@H](O)C[C@H]4C1=O	mol15516	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@@H](O)C[C@H]4C1=O
8.02	Datawarrior	1	0	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
5.17	Datawarrior	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
4.35	Datawarrior	0	-1	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(c2ccccc2)C(=O)c2ccccc21	mol15518	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21
-2.81	Datawarrior	2	1	C(=C\c1[nH+][nH+]nn1-c1ccccc1)\c1ccccc1,C(=C\c1n[nH+][nH+]n1-c1ccccc1)\c1ccccc1,C(=C\c1[nH+]n[nH+]n1-c1ccccc1)\c1ccccc1	C(=C\c1nn[nH+]n1-c1ccccc1)\c1ccccc1,C(=C\c1[nH+]nnn1-c1ccccc1)\c1ccccc1,C(=C\c1n[nH+]nn1-c1ccccc1)\c1ccccc1	mol15519	C(=C\c1nnnn1-c1ccccc1)\c1ccccc1
-2.3	Datawarrior	1	0	C(=C/c1n[nH+]nn1-c1ccccc1)\c1ccccc1,C(=C/c1[nH+]nnn1-c1ccccc1)\c1ccccc1,C(=C/c1nn[nH+]n1-c1ccccc1)\c1ccccc1	C(=C/c1nnnn1-c1ccccc1)\c1ccccc1	mol15520	C(=C/c1nnnn1-c1ccccc1)\c1ccccc1
2.99	Datawarrior	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
5.82	Datawarrior	0	-1	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O	Cc1nc2c(n1C)C(=O)c1[n-]c(=O)[nH]c(=O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[n-]c(=O)c1C2=O	mol15522	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O
7.63	Datawarrior	0	-1	OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2c[nH+]c3c([S-])ncnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2cnc3c([S-])nc[nH+]c32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2cnc3c([S-])ncnc32)[C@@H](O)[C@H]1O	mol15523	OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O
3.09	Datawarrior	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
9.92	Datawarrior	0	-1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[n-]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
3.8	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cn[nH]c2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH][nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
12.02	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[n-]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[n-]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
5.5	Datawarrior	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
9.3	Datawarrior	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
4.17	Datawarrior	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	mol15528	Cc1ccc2c(c1)ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
8.49	Datawarrior	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
8.29	Datawarrior	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
6.04	Datawarrior	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
3.59	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
6.58	Datawarrior	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
3.82	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.35	Datawarrior	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
7.7	Datawarrior	0	-1	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1	[O-]c1n[nH]c(-c2ccccc2)c1Cc1ccccc1,Oc1n[n-]c(-c2ccccc2)c1Cc1ccccc1	mol15534	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1
7.8	Datawarrior	0	-1	Cc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15537	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O
3.52	Datawarrior	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
0.27	Datawarrior	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
3.51	Datawarrior	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
0.26	Datawarrior	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
2.87	Datawarrior	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
-0.1	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
2.8	Datawarrior	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
-0.05	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	[NH3+]c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	mol15541	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
6.08	Datawarrior	0	-1	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.91	Datawarrior	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
8.9	Datawarrior	1	0	CCC[NH2+]C1c2ccccc2C=Cc2ccccc21	CCCNC1c2ccccc2C=Cc2ccccc21	mol15543	CCCNC1c2ccccc2C=Cc2ccccc21
0.57	Datawarrior	1	0	O=Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15544	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.02	Datawarrior	1	0	O=Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15545	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
1.25	Datawarrior	1	0	COc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15546	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1
1.05	Datawarrior	1	0	COc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15547	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1
8.72	Datawarrior	0	-1	[O-]c1oc(-c2ccccc2)[nH+]c1Cc1ccccc1,Oc1oc(-c2ccccc2)nc1Cc1ccccc1	[O-]c1oc(-c2ccccc2)nc1Cc1ccccc1	mol15548	Oc1oc(-c2ccccc2)nc1Cc1ccccc1
1.12	Datawarrior	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
0.58	Datawarrior	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
0.56	Datawarrior	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
8.35	Datawarrior	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	mol15552	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCF
0.88	Datawarrior	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
0.87	Datawarrior	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
2.91	Datawarrior	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
12.5	Datawarrior	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]1O,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]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.53	Datawarrior	1	0	Nc1[nH+]cnc2c1ncn2[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,Nc1nc[nH+]c2c1ncn2[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	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.4	Datawarrior	1	0	Nc1nc2c(c[nH+]1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1ncc2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol15557	Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
3.9	Datawarrior	1	0	Nc1nc[nH+]c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,Nc1ncnc2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,Nc1[nH+]cnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,[NH3+]c1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12	Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12	mol15558	Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12
-0.97	Datawarrior	2	1	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,[NH3+]c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	Nc1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1,Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)[nH+]1,Nc1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	mol15559	Nc1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
3.86	Datawarrior	1	0	COc1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,COc1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1	COc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol15560	COc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
11.5	Datawarrior	0	-1	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1	c1ccc(C[N-]c2nnc(-c3ccccc3)s2)cc1	mol4249	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1
5.41	Datawarrior	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
4.81	Datawarrior	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
6.49	Datawarrior	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
4.63	Datawarrior	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
4.34	Datawarrior	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
10.9	Datawarrior	0	-1	COc1cccc(OC)c1-c1nc2cnccc2[nH]1	COc1cccc(OC)c1-c1nc2cnccc2[n-]1	mol15565	COc1cccc(OC)c1-c1nc2cnccc2[nH]1
6.34	Datawarrior	1	0	COc1cccc(OC)c1-c1[nH]c2ccncc2[nH+]1,COc1cccc(OC)c1-c1nc2c[nH+]ccc2[nH]1	COc1cccc(OC)c1-c1nc2cnccc2[nH]1	mol15565	COc1cccc(OC)c1-c1nc2cnccc2[nH]1
4.85	Datawarrior	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
11.26	Datawarrior	0	-1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	COc1cccc(OC)c1-c1nc2ncccc2[n-]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
7.2	Datawarrior	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
2.35	Datawarrior	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	mol15568	CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O
11.4	Datawarrior	0	-1	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1N	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
4.19	Datawarrior	1	0	CC(=C(S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+],CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
1.86	Datawarrior	2	1	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
9.55	Datawarrior	-1	-2	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O,NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
8.1	Datawarrior	0	-1	NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O,NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
3.26	Datawarrior	1	0	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O	NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
6.69	Datawarrior	1	0	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	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)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
2.76	Datawarrior	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
7.78	Datawarrior	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)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-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.49	Datawarrior	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
10.07	Datawarrior	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
9.9	Datawarrior	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
8.83	Datawarrior	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
8.26	Datawarrior	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
7.68	Datawarrior	1	0	CCC[NH+](CCC)CC(=O)Nc1c(C)cccc1C	CCCN(CCC)CC(=O)Nc1c(C)cccc1C	mol15577	CCCN(CCC)CC(=O)Nc1c(C)cccc1C
6.3	Datawarrior	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
11.4	Datawarrior	-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
9.5	Datawarrior	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
9.57	Datawarrior	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
4.66	Datawarrior	1	0	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1O,CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O	CC1(C)[NH+]=C(C(=O)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)N1O	mol15579	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O
9.48	Datawarrior	1	0	CCCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCCNCc1ccc(C)cc1	mol15580	CCCCCCCCCCNCc1ccc(C)cc1
4.12	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCNc1ccccc1	mol15581	CCCCCCCCCCCCNc1ccccc1
4.89	Datawarrior	1	0	CCCCCC[NH+](CCCCCC)c1ccccc1	CCCCCCN(CCCCCC)c1ccccc1	mol15582	CCCCCCN(CCCCCC)c1ccccc1
4.6	Datawarrior	0	-1	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)O	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)[O-]	mol15583	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)O
11.06	Datawarrior	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
8.25	Datawarrior	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
6.67	Datawarrior	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
9.3	Datawarrior	1	0	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])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(CNCCN)[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
5.9	Datawarrior	3	2	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
6.5	Datawarrior	2	1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])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(CNCC[NH3+])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(CNCCN)[nH+]1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
11.0	Datawarrior	1	0	CCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCC	CCCCCCCCCCCCCNCCCCCCCCCCCCC	mol3262	CCCCCCCCCCCCCNCCCCCCCCCCCCC
5.6	Datawarrior	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
9.4	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3271	CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
6.81	Datawarrior	1	0	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	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
3.36	Datawarrior	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
2.7	Datawarrior	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
10.93	Datawarrior	0	-1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[n-]2)cc1	mol6644	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1
8.92	Datawarrior	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
8.82	Datawarrior	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
8.79	Datawarrior	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
8.73	Datawarrior	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
6.8	Datawarrior	-1	-2	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)[nH+]c2c1	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1	mol15594	Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1
8.09	Datawarrior	1	0	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1C[NH+](C)CC2)OCO3	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3	mol15595	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
8.86	Datawarrior	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
8.86	Datawarrior	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
3.59	Datawarrior	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
5.43	Datawarrior	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
6.69	Datawarrior	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
9.25	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1	mol15600	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1
4.67	Datawarrior	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
7.2	Datawarrior	0	-1	CCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15601	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.52	Datawarrior	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
6.47	Datawarrior	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
8.0	Datawarrior	0	-1	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)[N-]C(=S)N12,COC(=O)[C@H](NC(=O)[CH-]c1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H]([N-]C(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H]([N-]C(=O)[CH-]c1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=[SH+])N12	mol15604	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12
7.2	Datawarrior	2	1	CC[NH+](CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4999	CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.68	Datawarrior	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
7.15	Datawarrior	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
6.67	Datawarrior	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
8.8	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
5.18	Datawarrior	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
8.8	Datawarrior	1	0	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.8	Datawarrior	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
2.66	Datawarrior	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-]	mol15610	CCCCCCCC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
10.11	Datawarrior	2	1	C[Si](C)(C[NH2+]C1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	mol15611	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)CNC1CCCCC1
6.54	Datawarrior	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
9.54	Datawarrior	0	-1	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC,CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCCN2CC)c1OC	mol15613	CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC
6.91	Datawarrior	1	0	CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC,CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC	mol15613	CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC
6.91	Datawarrior	1	0	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.77	Datawarrior	0	-1	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.3	Datawarrior	1	0	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	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.02	Datawarrior	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
7.53	Datawarrior	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
8.79	Datawarrior	1	0	COc1ccc([C@H](O)C[NH2+][C@H](C)CC2=C(C)C(C)(C)CC2)cc1	COc1ccc([C@H](O)CN[C@H](C)CC2=C(C)C(C)(C)CC2)cc1	mol15616	COc1ccc(C(O)CNC(C)CC2=C(C)C(C)(C)CC2)cc1
4.89	Datawarrior	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC	mol15617	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC
10.03	Datawarrior	0	-1	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	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.51	Datawarrior	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
8.07	Datawarrior	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
8.62	Datawarrior	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
7.24	Datawarrior	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCCCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC	mol15620	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC
9.05	Datawarrior	1	0	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	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.65	Datawarrior	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
9.6	Datawarrior	1	0	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	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
6.69	Datawarrior	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
9.3	Datawarrior	1	0	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	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.42	Datawarrior	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
10.18	Datawarrior	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
8.52	Datawarrior	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12	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	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
6.23	Datawarrior	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
9.12	Datawarrior	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
10.35	Datawarrior	1	0	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	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
-1.33	Datawarrior	3	2	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12	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	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.63	Datawarrior	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
9.12	Datawarrior	0	-1	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
2.25	Datawarrior	0	-1	Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O,Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=[NH+]/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/[NH+]=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1O	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1O	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
12.06	Datawarrior	-2	-3	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1O	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1[O-]	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
10.15	Datawarrior	-1	-2	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1O	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1O	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
8.5	Datawarrior	1	0	""	""	mol15626	C/C=C1/CN2[C@@H]3C[C@H]1C1[C@@H](O)[C@]4(C[C@@H]12)c1ccccc1N(C)[C@@H]34
7.49	Datawarrior	1	0	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
5.43	Datawarrior	3	2	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	c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)[nH+]2)c[nH]1,c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
6.66	Datawarrior	2	1	c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)[nH+]2)c[nH]1,c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
3.58	Datawarrior	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
6.01	Datawarrior	1	0	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
2.9	Datawarrior	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
6.3	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)nc12,Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
1.5	Datawarrior	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
7.5	Datawarrior	0	-1	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1O,Cc1cc(/N=[NH+]/c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/[NH+]=N/c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/N=N/c2[nH+]c3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/N=N/c2nc3ccccc3s2)c2ccc[nH+]c2c1[O-]	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1[O-]	mol15632	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1O
9.6	Datawarrior	0	-1	Cc1cc(/N=N/c2[nH+]c3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/[NH+]=N/c2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/N=N/c2nc3ccccc3s2)c([O-])c2[nH+]cccc12,Cc1cc(/N=[NH+]/c2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/N=N/c2nc3ccccc3s2)c(O)c2ncccc12	Cc1cc(/N=N/c2nc3ccccc3s2)c([O-])c2ncccc12	mol15633	Cc1cc(/N=N/c2nc3ccccc3s2)c(O)c2ncccc12
6.07	Datawarrior	0	-1	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12,N#Cc1c(-c2[nH+]c3ccccc3o2)c(=O)oc2cc([O-])ccc12	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc([O-])ccc12	mol15634	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12
10.3	Datawarrior	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
4.4	Datawarrior	1	0	O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1,O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1	mol15636	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1
6.38	Datawarrior	0	-1	N#Cc1c(-c2[nH+]c3ccccc3s2)c(=O)oc2cc([O-])ccc12,N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc([O-])ccc12	mol15637	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12
9.28	Datawarrior	1	0	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol15638	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCCCCCCN	mol3273	CCCCCCCCCCCCCCCCCCCCCCN
6.1	Datawarrior	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCCCCCN(CCO)C[C@H](O)CC	mol15641	CCCCCCCCCCCCCCN(CCO)CC(O)CC
5.6	Datawarrior	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
8.4	Datawarrior	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3264	CCCCCCCCCCCCCCN(CC(C)O)CC(C)O
4.49	Datawarrior	0	-1	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)C[C@@H]1C)C2=O	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)[CH-][C@@H]1C)C2=O,COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)[CH-]C(=O)C[C@@H]1C)C2=O	mol15642	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)C[C@@H]1C)C2=O
3.59	Datawarrior	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
6.99	Datawarrior	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
3.81	Datawarrior	2	1	OCc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.89	Datawarrior	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
2.6	Datawarrior	2	1	O=Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.2	Datawarrior	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
4.9	Datawarrior	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
7.08	Datawarrior	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
4.37	Datawarrior	2	1	CCc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,CCc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
10.37	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n(C)c1=NCCN1CCOCC1,Cc1cc(-c2ccccc2)nn(C)c1=NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nn(C)c1=[NH+]CCN1CCOCC1	Cc1cc(-c2ccccc2)nn(C)c1=NCCN1CCOCC1	mol15649	Cc1cc(-c2ccccc2)nn(C)c1=NCCN1CCOCC1
5.12	Datawarrior	2	1	Cc1cc(-c2ccccc2)n[n+](C)c1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)n[n+](C)c1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+][n+](C)c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1	mol15650	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1
8.6	Datawarrior	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
8.07	Datawarrior	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
2.76	Datawarrior	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-]	mol15652	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
9.82	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.82	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
9.41	Datawarrior	1	0	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
6.01	Datawarrior	2	1	C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2C[NH2+]1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
7.3	Datawarrior	0	-1	CCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15655	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
6.09	Datawarrior	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.7	Datawarrior	1	0	c1ccc(C[NH2+]C(CC2CCCCC2)CC2CCCCC2)cc1	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1	mol1158	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1
6.17	Datawarrior	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
6.39	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1	mol2452	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1
8.62	Datawarrior	1	0	C[C@H](CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1	mol15657	CC(CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1
8.11	Datawarrior	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
3.0	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15660	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.95	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15660	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.01	Datawarrior	1	0	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](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	mol15661	O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O
4.62	Datawarrior	0	-1	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	O=C([O-])[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O	mol15661	O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O
3.0	Datawarrior	1	0	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,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15662	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O
5.0	Datawarrior	0	-1	O=C(O)[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](O)[C@H]1O	mol15662	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O
5.32	Datawarrior	0	-1	O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15663	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.0	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15663	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O
4.91	Datawarrior	0	-1	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	O=C([O-])[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O	mol15664	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
3.1	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2cccc3[nH+]cccc23)[C@@H](O)[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	mol15664	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
-3.05	Datawarrior	2	1	O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2/C=C/c2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(-n2n[nH+]nc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2/C=C/c2ccc(Cl)cc2)cc1	mol15665	O=[N+]([O-])c1ccc(-n2nnnc2/C=C/c2ccc(Cl)cc2)cc1
6.5	Datawarrior	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
0.5	Datawarrior	2	1	N#Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15666	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.9	Datawarrior	1	0	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1[NH3+],Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1N	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
2.6	Datawarrior	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
3.8	Datawarrior	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
8.53	Datawarrior	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
8.5	Datawarrior	0	-1	Cc1csc(-c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)n1	Cc1csc(-c2ccc([N-]S(=O)(=O)c3ccc(N)cc3)cc2)n1	mol15668	Cc1csc(-c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)n1
9.2	Datawarrior	0	-1	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1	Cc1csc(-c2cccc([N-]S(=O)(=O)c3ccc(N)cc3)c2)n1	mol15669	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1
8.46	Datawarrior	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	mol15670	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32
2.7	Datawarrior	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	mol15670	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32
8.6	Datawarrior	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	mol15671	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
7.12	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341	mol15672	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341
8.03	Datawarrior	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
8.15	Datawarrior	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	mol15673	COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H]1O5
7.83	Datawarrior	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
6.3	Datawarrior	0	-1	CC(C)CC[C@H]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O	CC(C)CC[C@H]1C(=O)[C@H]([O-])C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C-]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C@H]1C(=O)[C-](O)C(CCC(C)C)(CCC(C)C)C1=O	mol15675	CC(C)CCC1C(=O)C(O)C(CCC(C)C)(CCC(C)C)C1=O
5.65	Datawarrior	1	0	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15676	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
5.52	Datawarrior	1	0	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+],CCCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15677	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
3.67	Datawarrior	0	-1	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	mol15678	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
9.05	Datawarrior	0	-1	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1	CCCCCCCCCCCCCC(=O)N([O-])c1ccccc1	mol15679	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1
3.13	Datawarrior	0	-1	COc1c(C)cc2c(c1C(=O)O)COC2	COc1c(C)cc2c(c1C(=O)[O-])COC2	mol15681	COc1c(C)cc2c(c1C(=O)O)COC2
9.3	Datawarrior	0	-1	O=C(c1ccccc1)c1ccccc1O	O=C(c1ccccc1)c1ccccc1[O-]	mol15682	O=C(c1ccccc1)c1ccccc1O
2.21	Datawarrior	0	-1	CC(C)(C)c1ccc(-c2c(O)c2=O)cc1	CC(C)(C)c1ccc(-c2c([O-])c2=O)cc1	mol15683	CC(C)(C)c1ccc(-c2c(O)c2=O)cc1
9.0	Datawarrior	0	-1	O=C(c1ccccc1)c1cccc(O)c1	O=C(c1ccccc1)c1cccc([O-])c1	mol15684	O=C(c1ccccc1)c1cccc(O)c1
3.46	Datawarrior	0	-1	O=C(O)c1ccccc1-c1ccccc1	O=C([O-])c1ccccc1-c1ccccc1	mol15685	O=C(O)c1ccccc1-c1ccccc1
3.33	Datawarrior	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
8.01	Datawarrior	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
10.47	Datawarrior	0	-1	Oc1ccc(OCc2ccccc2)cc1	[O-]c1ccc(OCc2ccccc2)cc1	mol15686	Oc1ccc(OCc2ccccc2)cc1
10.4	Datawarrior	0	-1	COc1ccccc1-c1ccccc1O	COc1ccccc1-c1ccccc1[O-]	mol2352	COc1ccccc1-c1ccccc1O
4.87	Datawarrior	0	-1	O=[Se@](O)c1cccc(-c2ccccc2)c1	O=[Se@]([O-])c1cccc(-c2ccccc2)c1	mol15687	O=[Se](O)c1cccc(-c2ccccc2)c1
4.53	Datawarrior	0	-1	O=[Se@](O)c1ccc(-c2ccccc2)cc1	O=[Se@]([O-])c1ccc(-c2ccccc2)cc1	mol15688	O=[Se](O)c1ccc(-c2ccccc2)cc1
4.67	Datawarrior	0	-1	O=[Se@](O)c1ccccc1-c1ccccc1	O=[Se@]([O-])c1ccccc1-c1ccccc1	mol15689	O=[Se](O)c1ccccc1-c1ccccc1
3.47	Datawarrior	0	-1	O=P(O)(C1CCCCC1)C1CCCCC1	O=P([O-])(C1CCCCC1)C1CCCCC1	mol15690	O=P(O)(C1CCCCC1)C1CCCCC1
8.01	Datawarrior	0	-1	CCc1cc2c(C)cc(=O)oc2cc1O	CCc1cc2c(C)cc(=O)oc2cc1[O-]	mol11658	CCc1cc2c(C)cc(=O)oc2cc1O
9.69	Datawarrior	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
3.82	Datawarrior	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
5.3	Datawarrior	0	-1	C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)O	C[C@@H]1c2cc([O-])ccc2C[C@H]1CC(=O)O,C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)[O-]	mol15693	CC1c2cc(O)ccc2CC1CC(=O)O
3.39	Datawarrior	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
0.6	Datawarrior	2	1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
-0.73	Datawarrior	1	0	O=[N+]([O-])c1cc2c[nH+][nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]	mol15695	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]
1.73	Datawarrior	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-]
8.92	Datawarrior	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-]
2.11	Datawarrior	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
3.1	Datawarrior	0	-1	O=C([O-])Cc1n[nH+]nn1-c1ccccc1,O=C([O-])Cc1[nH+]nnn1-c1ccccc1,O=C([O-])Cc1nn[nH+]n1-c1ccccc1,O=C(O)Cc1nnnn1-c1ccccc1	O=C([O-])Cc1nnnn1-c1ccccc1	mol15698	O=C(O)Cc1nnnn1-c1ccccc1
4.62	Datawarrior	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
2.79	Datawarrior	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
6.9	Datawarrior	1	0	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	O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
10.0	Datawarrior	-1	-2	Cc1cc(O)nc(-n2nc(C)cc2[O-])n1,Cc1cc([O-])n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2nc(C)cc2O)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])n1	Cc1cc([O-])nc(-n2nc(C)cc2[O-])n1	mol15700	Cc1cc(O)nc(-n2nc(C)cc2O)n1
5.23	Datawarrior	0	-1	Cc1cc(O)[nH+]c(-n2nc(C)cc2[O-])n1,Cc1cc(O)nc(-n2nc(C)cc2O)n1,Cc1cc(O)nc(-n2[nH+]c(C)cc2[O-])n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2O)n1,Cc1cc([O-])n(-c2nc(O)cc(C)[nH+]2)n1,Cc1cc(O)n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])[nH+]1	Cc1cc(O)nc(-n2nc(C)cc2[O-])n1,Cc1cc([O-])n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2nc(C)cc2O)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])n1	mol15700	Cc1cc(O)nc(-n2nc(C)cc2O)n1
6.0	Datawarrior	0	-1	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O	Cn1c(=O)c2c([n-]c(=O)n2C)n(C)c1=O	mol10663	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
4.2	Datawarrior	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
8.51	Datawarrior	0	-1	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O	Cn1c(=O)c2c(=O)cn[n-]c2n(C)c1=O	mol10611	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O
3.1	Datawarrior	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
3.17	Datawarrior	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
3.21	Datawarrior	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-]
9.2	Datawarrior	1	0	c1ccc([NH2+]CCN2CCCCC2)cc1,c1ccc(NCC[NH+]2CCCCC2)cc1	c1ccc(NCCN2CCCCC2)cc1	mol15705	c1ccc(NCCN2CCCCC2)cc1
2.8	Datawarrior	2	1	c1ccc([NH2+]CC[NH+]2CCCCC2)cc1	c1ccc([NH2+]CCN2CCCCC2)cc1,c1ccc(NCC[NH+]2CCCCC2)cc1	mol15705	c1ccc(NCCN2CCCCC2)cc1
5.1	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.0	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
10.08	Datawarrior	1	0	C1CCN(CCC[NH+]2CCCCC2)CC1	C1CCN(CCCN2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
7.97	Datawarrior	2	1	C1CC[NH+](CCC[NH+]2CCCCC2)CC1	C1CCN(CCC[NH+]2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
8.4	Datawarrior	0	-1	CC1=CC(C)=N/C1=C/c1[nH]c(C)cc1C	CC1=CC(C)=N/C1=C/c1[n-]c(C)cc1C	mol15707	CC1=CC(C)=N/C1=C/c1[nH]c(C)cc1C
6.3	Datawarrior	1	0	C(\Nc1ccccc1)=[NH+]/c1ccccc1	C(=N/c1ccccc1)\Nc1ccccc1	mol15708	C(=N/c1ccccc1)\Nc1ccccc1
7.04	Datawarrior	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
9.45	Datawarrior	1	0	""	""	mol15710	CN(C)C[C@@H]1[C@@H](N)[C@]2(C)CC[C@@H]1C2(C)C
7.5	Datawarrior	2	1	""	""	mol15710	CN(C)C[C@@H]1[C@@H](N)[C@]2(C)CC[C@@H]1C2(C)C
9.84	Datawarrior	1	0	""	""	mol15711	CN(C)C[C@H]1[C@@H]2CC[C@@](C)([C@H]1N)C2(C)C
6.59	Datawarrior	2	1	""	""	mol15711	CN(C)C[C@H]1[C@@H]2CC[C@@](C)([C@H]1N)C2(C)C
3.65	Datawarrior	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	mol15712	CCCc1ccc(C2CCCN2C)cn1
4.25	Datawarrior	1	0	Nc1ccc(Sc2ccc([NH3+])cc2)cc1	Nc1ccc(Sc2ccc(N)cc2)cc1	mol15713	Nc1ccc(Sc2ccc(N)cc2)cc1
9.53	Datawarrior	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
-0.22	Datawarrior	1	0	Cc1c(O)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(O)c(=O)n(-c2ccccc2)n1C	mol15715	Cc1c(O)c(=O)n(-c2ccccc2)n1C
8.5	Datawarrior	0	-1	CC[C@@]1(c2ccccc2)NC(=O)NC1=O	CC[C@@]1(c2ccccc2)[N-]C(=O)NC1=O,CC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O	mol11580	CCC1(c2ccccc2)NC(=O)NC1=O
9.6	Datawarrior	0	-1	CN1C(=O)NC(=Cc2ccccc2)C1=O	CN1C(=O)[N-]C(=Cc2ccccc2)C1=O	mol15716	CN1C(=O)NC(=Cc2ccccc2)C1=O
7.17	Datawarrior	1	0	CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C	mol15717	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C
6.99	Datawarrior	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
4.58	Datawarrior	0	-1	Cc1nn(-c2ccccc2)cc1C(=O)O,Cc1[nH+]n(-c2ccccc2)cc1C(=O)[O-]	Cc1nn(-c2ccccc2)cc1C(=O)[O-]	mol15718	Cc1nn(-c2ccccc2)cc1C(=O)O
12.09	Datawarrior	0	-1	COc1ccc(C(=O)c2cc[nH]n2)cc1	COc1ccc(C(=O)c2cc[n-]n2)cc1	mol15719	COc1ccc(C(=O)c2cc[nH]n2)cc1
7.25	Datawarrior	1	0	C(CN1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)CN1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.25	Datawarrior	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.12	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(C)n2C	COc1ccc(OC)c2c1nc(C)n2C	mol15720	COc1ccc(OC)c2c1nc(C)n2C
5.7	Datawarrior	1	0	CCOC(=O)Cc1[nH]c2ccccc2[nH+]1	CCOC(=O)Cc1nc2ccccc2[nH]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
13.1	Datawarrior	0	-1	CCOC(=O)Cc1nc2ccccc2[nH]1	CCOC(=O)Cc1nc2ccccc2[n-]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
2.48	Datawarrior	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
2.2	Datawarrior	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
9.44	Datawarrior	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
9.31	Datawarrior	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
1.79	Datawarrior	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
5.73	Datawarrior	0	-1	O=S(=O)(Nc1nccs1)c1ccccc1	O=S(=O)([N-]c1nccs1)c1ccccc1	mol15723	O=S(=O)(Nc1nccs1)c1ccccc1
6.5	Datawarrior	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
-6.6	Datawarrior	2	1	O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1,[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]	O=C(c1ccccc1)N1CC(=[OH+])NC1=S,O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
8.67	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1ncc[nH]1	O=S(=O)(Cc1ccccc1)c1ncc[n-]1	mol15725	O=S(=O)(Cc1ccccc1)c1ncc[nH]1
11.31	Datawarrior	-1	-2	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	O=C1[N-]C(=S)[N-]C(=O)C1[C@@H]1C=CCCC1,O=c1[n-]c(=S)[nH]c(=O)[c-]1[C@@H]1C=CCCC1	mol15726	O=C1NC(=S)NC(=O)C1C1C=CCCC1
-1.55	Datawarrior	1	0	CCn1cc(C#N)c(=[OH+])c2ccccc21,CCn1cc(C#[NH+])c(=O)c2ccccc21	CCn1cc(C#N)c(=O)c2ccccc21	mol15727	CCn1cc(C#N)c(=O)c2ccccc21
6.12	Datawarrior	1	0	CCCc1[nH]c2ccc(OCC)cc2[nH+]1	CCCc1nc2cc(OCC)ccc2[nH]1	mol15728	CCCc1nc2cc(OCC)ccc2[nH]1
6.17	Datawarrior	1	0	CCOc1ccc2[nH]c(C(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(C(C)C)nc2c1	mol15729	CCOc1ccc2[nH]c(C(C)C)nc2c1
8.0	Datawarrior	0	-1	CCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCc1c(-c2ccccc2)n[nH]c1O	CCCc1c(-c2ccccc2)n[nH]c1[O-],CCCc1c(-c2ccccc2)n[n-]c1O	mol15730	CCCc1c(-c2ccccc2)n[nH]c1O
10.9	Datawarrior	0	-1	Cc1[nH+]n(C)c([O-])c1Cc1ccccc1,Cc1nn(C)c(O)c1Cc1ccccc1	Cc1nn(C)c([O-])c1Cc1ccccc1	mol15732	Cc1nn(C)c(O)c1Cc1ccccc1
6.78	Datawarrior	1	0	C[NH+]1CCN(C(=O)c2ccccc2)CC1	CN1CCN(C(=O)c2ccccc2)CC1	mol1332	CN1CCN(C(=O)c2ccccc2)CC1
5.32	Datawarrior	1	0	O=C(Nc1cc[nH+]cc1)c1ccccc1	O=C(Nc1ccncc1)c1ccccc1	mol3624	O=C(Nc1ccncc1)c1ccccc1
3.8	Datawarrior	1	0	O=C(Nc1ccc[nH+]c1)c1ccccc1	O=C(Nc1cccnc1)c1ccccc1	mol3623	O=C(Nc1cccnc1)c1ccccc1
2.0	Datawarrior	1	0	CC(C)(C)C(=O)n1c[nH+]c2ccccc21	CC(C)(C)C(=O)n1cnc2ccccc21	mol15734	CC(C)(C)C(=O)n1cnc2ccccc21
3.33	Datawarrior	1	0	O=C(Nc1cccc[nH+]1)c1ccccc1	O=C(Nc1ccccn1)c1ccccc1	mol3622	O=C(Nc1ccccn1)c1ccccc1
3.18	Datawarrior	1	0	CCOc1c(C#N)c[nH+]c2ccccc12	CCOc1c(C#N)cnc2ccccc12	mol15735	CCOc1c(C#N)cnc2ccccc12
0.33	Datawarrior	1	0	O=C(Cc1cncc[nH+]1)c1ccccc1,O=C(Cc1c[nH+]ccn1)c1ccccc1	O=C(Cc1cnccn1)c1ccccc1	mol15736	O=C(Cc1cnccn1)c1ccccc1
10.3	Datawarrior	1	0	COc1ccc2[nH]cc(C[C@@H](C)[NH3+])c2c1	COc1ccc2[nH]cc(C[C@@H](C)N)c2c1	mol4313	COc1ccc2[nH]cc(CC(C)N)c2c1
5.7	Datawarrior	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
5.18	Datawarrior	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
8.44	Datawarrior	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
11.2	Datawarrior	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
9.73	Datawarrior	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
8.47	Datawarrior	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
9.3	Datawarrior	0	-1	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2	O=C(N[O-])[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2	mol15741	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2
6.78	Datawarrior	0	-1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2[nH+]1,Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2n1	mol15742	Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
3.55	Datawarrior	1	0	COc1ccc([N+](=O)[O-])c2ccc[nH+]c12	COc1ccc([N+](=O)[O-])c2cccnc12	mol15743	COc1ccc([N+](=O)[O-])c2cccnc12
9.27	Datawarrior	0	-1	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
3.16	Datawarrior	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
12.97	Datawarrior	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
4.65	Datawarrior	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
0.47	Datawarrior	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
0.34	Datawarrior	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
7.21	Datawarrior	1	0	Cc1ccccc1C(=[NH2+])c1ccccc1	Cc1ccccc1C(=N)c1ccccc1	mol3479	Cc1ccccc1C(=N)c1ccccc1
7.0	Datawarrior	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
5.69	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1cccc(Cl)c1	N=C(c1ccccc1)c1cccc(Cl)c1	mol3444	N=C(c1ccccc1)c1cccc(Cl)c1
10.86	Datawarrior	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
4.48	Datawarrior	1	0	[NH2+]=C(Sc1ccccc1)c1ccccc1	N=C(Sc1ccccc1)c1ccccc1	mol15749	N=C(Sc1ccccc1)c1ccccc1
5.59	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	N=C(c1ccccc1)c1ccccc1Cl	mol3443	N=C(c1ccccc1)c1ccccc1Cl
4.9	Datawarrior	0	-1	O=C(O)C[C@@H]1NC(=O)c2ccccc2O1	O=C([O-])C[C@@H]1NC(=O)c2ccccc2O1	mol15750	O=C(O)CC1NC(=O)c2ccccc2O1
4.45	Datawarrior	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
4.41	Datawarrior	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
7.8	Datawarrior	0	-1	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2,CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2
2.45	Datawarrior	1	0	CC(C)[C@@]12C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2,CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2
9.0	Datawarrior	0	-1	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])NC[C@H]21	mol15754	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21
2.27	Datawarrior	1	0	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)[NH2+]C[C@H]21	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21	mol15754	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21
10.21	Datawarrior	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
5.97	Datawarrior	1	0	O=C(C[NH+]1CCOCC1)c1ccccc1	O=C(CN1CCOCC1)c1ccccc1	mol15756	O=C(CN1CCOCC1)c1ccccc1
4.82	Datawarrior	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
8.1	Datawarrior	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
9.44	Datawarrior	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
10.64	Datawarrior	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
2.0	Datawarrior	1	0	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)[NH+]2C1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1	mol15759	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1
10.8	Datawarrior	0	-1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])N2C1	mol15759	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1
1.99	Datawarrior	1	0	O[n+]1ccc(OCc2ccccc2)cc1	[O-][n+]1ccc(OCc2ccccc2)cc1	mol15760	O[n+]1ccc(OCc2ccccc2)cc1
-1.7	Datawarrior	1	0	Oc1cccc[n+]1OCc1ccccc1	[O-]c1cccc[n+]1OCc1ccccc1	mol15761	Oc1cccc[n+]1OCc1ccccc1
2.58	Datawarrior	1	0	Oc1cc[n+](OCc2ccccc2)cc1	[O-]c1cc[n+](OCc2ccccc2)cc1	mol15762	Oc1cc[n+](OCc2ccccc2)cc1
9.85	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	[O-]c1ccc(Cl)cc1CN1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
6.78	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCOCC1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
10.52	Datawarrior	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	[O-]c1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.78	Datawarrior	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.45	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1ccc(O)cc1	N=C(c1ccccc1)c1ccc(O)cc1,[NH2+]=C(c1ccccc1)c1ccc([O-])cc1	mol3468	N=C(c1ccccc1)c1ccc(O)cc1
1.38	Datawarrior	1	0	COc1ccc([NH2+]c2ccccc2)cc1	COc1ccc(Nc2ccccc2)cc1	mol15765	COc1ccc(Nc2ccccc2)cc1
6.92	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol3467	N=C(c1ccccc1)c1cccc(O)c1
8.67	Datawarrior	1	0	Oc1ccccc1C[NH2+]C1CCCCC1	Oc1ccccc1CNC1CCCCC1,[O-]c1ccccc1C[NH2+]C1CCCCC1	mol15766	Oc1ccccc1CNC1CCCCC1
11.3	Datawarrior	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
6.08	Datawarrior	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
9.22	Datawarrior	1	0	C#C[C@]1(O)C[C@H](C)[NH+](C)[C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@H](C)N(C)[C@@H]2CCCC[C@H]21	mol15771	C#C[C@]1(O)C[C@H](C)N(C)[C@@H]2CCCC[C@H]21
9.53	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH+](C)[C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21	mol15772	C#C[C@]1(O)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21
8.99	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH+](C)[C@H]2CCCC[C@@H]21	C#C[C@]1(O)C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21	mol15773	C#C[C@]1(O)C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21
2.26	Datawarrior	1	0	Cc1cccc(C)c1Oc1cccc[nH+]1	Cc1cccc(C)c1Oc1ccccn1	mol15774	Cc1cccc(C)c1Oc1ccccn1
5.17	Datawarrior	1	0	Oc1ccc([NH2+]Cc2ccccc2)cc1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
0.37	Datawarrior	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1
5.0	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1ccccc1O	N=C(c1ccccc1)c1ccccc1O,[NH2+]=C(c1ccccc1)c1ccccc1[O-]	mol3466	N=C(c1ccccc1)c1ccccc1O
4.8	Datawarrior	1	0	OC(=C[n+]1ccccc1)c1ccccc1	[O-]C(=C[n+]1ccccc1)c1ccccc1	mol15778	OC(=C[n+]1ccccc1)c1ccccc1
9.02	Datawarrior	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
11.99	Datawarrior	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
11.76	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	[O-]c1ccc(Cl)cc1CN1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
8.14	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCCC1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
11.31	Datawarrior	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	[O-]c1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
8.81	Datawarrior	1	0	Oc1ccc(F)cc1C[NH+]1CCCCC1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
1.7	Datawarrior	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
8.56	Datawarrior	0	-1	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl	O=[N+]([O-])c1cc2cc([O-])ccc2cc1Cl	mol15784	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl
4.22	Datawarrior	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
4.62	Datawarrior	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
9.63	Datawarrior	0	-1	CCOC(=O)Nc1ncnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.4	Datawarrior	1	0	CCOC(=O)Nc1nc[nH+]c2nc[nH]c12,CCOC(=O)Nc1ncnc2[nH+]c[nH]c12,CCOC(=O)Nc1[nH+]cnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[nH]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
12.2	Datawarrior	-1	-2	CCOC(=O)Nc1ncnc2nc[n-]c12	CCOC(=O)[N-]c1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.82	Datawarrior	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
8.7	Datawarrior	1	0	C[NH+]1CCC(NNc2ccccc2)CC1,CN1CCC([NH2+]Nc2ccccc2)CC1,CN1CCC(N[NH2+]c2ccccc2)CC1	CN1CCC(NNc2ccccc2)CC1	mol5812	CN1CCC(NNc2ccccc2)CC1
6.05	Datawarrior	1	0	[NH3+]c1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15788	Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.2	Datawarrior	2	1	[NH3+][C@H](Cc1[nH+][nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)O,[NH3+][C@H](Cc1[nH+][nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1[nH+][nH]c2ccccc12)C(=O)O	mol15789	NC(Cc1n[nH]c2ccccc12)C(=O)O
8.95	Datawarrior	0	-1	[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1[nH+][nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[nH]c2ccccc12)C(=O)O	N[C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[n-]c2ccccc12)C(=O)O	mol15789	NC(Cc1n[nH]c2ccccc12)C(=O)O
5.15	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1cnn[nH]1	O=S(=O)(Cc1ccccc1)c1cnn[n-]1	mol15790	O=S(=O)(Cc1ccccc1)c1cnn[nH]1
6.23	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1ncn[nH]1	O=S(=O)(Cc1ccccc1)c1ncn[n-]1	mol15791	O=S(=O)(Cc1ccccc1)c1ncn[nH]1
1.56	Datawarrior	2	1	Oc1ccc(/[NH+]=[NH+]/c2nccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1[nH+]ccs1,Oc1ccc(/[NH+]=N/c2[nH+]ccs2)c(O)c1,Oc1ccc(/N=[NH+]/c2[nH+]ccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2[nH+]ccs2)c(O)c1	Oc1ccc(/[NH+]=N/c2nccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2[nH+]ccs2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1[nH+]ccs1,[O-]c1ccc(/N=[NH+]/c2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1nccs1,Oc1ccc(/N=N/c2[nH+]ccs2)c(O)c1,Oc1ccc(/N=[NH+]/c2nccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1[nH+]ccs1,[O-]c1ccc(/[NH+]=N/c2[nH+]ccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2nccs2)c(O)c1	mol15792	Oc1ccc(/N=N/c2nccs2)c(O)c1
7.55	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	mol15793	NC(=O)C(N)Cc1c[nH]c2ccccc12
7.73	Datawarrior	0	-1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	[O-]c1ccc(/N=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
4.65	Datawarrior	1	0	[O-]c1ccc(/N=[NH+]/c2cc[nH+]cc2)cc1,[O-]c1ccc(/[NH+]=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccncc2)cc1,Oc1ccc(/[NH+]=N/c2ccncc2)cc1,Oc1ccc(/N=N/c2cc[nH+]cc2)cc1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
8.9	Datawarrior	0	-1	CC(=O)Nc1nnc(-c2ccccc2)s1	CC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15795	CC(=O)Nc1nnc(-c2ccccc2)s1
7.11	Datawarrior	0	-1	Nc1[nH+]c(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[nH]c(O)c1C1=CCCCC1,[NH3+]c1nc(=S)[nH]c([O-])c1C1=CCCCC1	Nc1nc(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[n-]c(O)c1C1=CCCCC1	mol15796	Nc1nc(=S)[nH]c(O)c1C1=CCCCC1
9.1	Datawarrior	-1	-2	NC(=O)N/N=C/c1ncnc2nc[n-]c12,NC(=O)[N-]/N=C/c1ncnc2nc[nH]c12	NC(=O)[N-]/N=C/c1ncnc2nc[n-]c12	mol15797	NC(=O)N/N=C/c1ncnc2nc[nH]c12
2.1	Datawarrior	2	1	NC(=O)N/N=C/c1[nH+]c[nH+]c2nc[nH]c12,NC(=O)N/[NH+]=C/c1nc[nH+]c2nc[nH]c12,NC(=O)N/N=C/c1nc[nH+]c2[nH+]c[nH]c12,NC(=O)N/N=C/c1[nH+]cnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1ncnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1[nH+]cnc2nc[nH]c12	NC(=O)N/N=C/c1nc[nH+]c2nc[nH]c12,NC(=O)N/N=C/c1[nH+]cnc2nc[nH]c12,NC(=O)N/N=C/c1ncnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1ncnc2nc[nH]c12	mol15797	NC(=O)N/N=C/c1ncnc2nc[nH]c12
5.8	Datawarrior	3	2	C1CN2C(=[NH+]1)N1CC[NH+]=C1N1CC[NH+]=C21	C1CN2C(=N1)N1CC[NH+]=C1N1CC[NH+]=C21	mol15798	C1CN2C(=N1)N1CCN=C1N1CCN=C21
9.15	Datawarrior	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
9.92	Datawarrior	0	-1	Oc1ccc2cc3ccccc3cc2c1	[O-]c1ccc2cc3ccccc3cc2c1	mol15801	Oc1ccc2cc3ccccc3cc2c1
9.88	Datawarrior	0	-1	Oc1cccc2cc3ccccc3cc12	[O-]c1cccc2cc3ccccc3cc12	mol15802	Oc1cccc2cc3ccccc3cc12
9.28	Datawarrior	0	-1	Oc1ccc2ccc3ccccc3c2c1	[O-]c1ccc2ccc3ccccc3c2c1	mol15803	Oc1ccc2ccc3ccccc3c2c1
2.68	Datawarrior	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.09	Datawarrior	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
9.99	Datawarrior	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
6.04	Datawarrior	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
5.26	Datawarrior	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.0	Datawarrior	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
6.88	Datawarrior	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
5.88	Datawarrior	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
6.03	Datawarrior	1	0	C1CCc2[nH+]nc3c(c2CC1)CCCC3,C1CCc2n[nH+]c3c(c2CC1)CCCC3	C1CCc2nnc3c(c2CC1)CCCC3	mol15804	C1CCc2nnc3c(c2CC1)CCCC3
4.78	Datawarrior	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
6.14	Datawarrior	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
12.9	Datawarrior	0	-1	CCc1nc2cc3ccccc3cc2[nH]1	CCc1nc2cc3ccccc3cc2[n-]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.64	Datawarrior	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
8.04	Datawarrior	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
5.2	Datawarrior	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
8.35	Datawarrior	1	0	Cc1ccn(C)c2[nH+]c3ccccc3c1-2	Cc1ccn(C)c2nc3ccccc3c1-2	mol15805	Cc1ccn(C)c2nc3ccccc3c1-2
7.31	Datawarrior	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
11.91	Datawarrior	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
5.03	Datawarrior	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
5.36	Datawarrior	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
4.4	Datawarrior	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
15.2	Datawarrior	0	-1	C[C@H]1NCCc2c1[nH]c1ccc(Cl)cc21	C[C@H]1NCCc2c1[n-]c1ccc(Cl)cc21	mol15806	CC1NCCc2c1[nH]c1ccc(Cl)cc21
3.99	Datawarrior	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
10.78	Datawarrior	0	-1	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3	Cn1c(=S)[n-]c2cc3c(cc21)CCCC3	mol11725	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3
5.0	Datawarrior	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
13.0	Datawarrior	0	-1	CSc1nc2cc3c(cc2[nH]1)CCCC3	CSc1nc2cc3c(cc2[n-]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
4.22	Datawarrior	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.2	Datawarrior	1	0	Brc1cc2ccc[nH+]c2c2ncccc12,Brc1cc2cccnc2c2[nH+]cccc12	Brc1cc2cccnc2c2ncccc12	mol8404	Brc1cc2cccnc2c2ncccc12
4.03	Datawarrior	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
10.88	Datawarrior	0	-1	[O-]c1cccc2c1Nc1ccccc1[NH2+]2,[O-]c1cccc2c1[NH2+]c1ccccc1N2,Oc1cccc2c1Nc1ccccc1N2	[O-]c1cccc2c1Nc1ccccc1N2	mol15807	Oc1cccc2c1Nc1ccccc1N2
8.5	Datawarrior	0	-1	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	[O-]c1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
3.9	Datawarrior	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
9.47	Datawarrior	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
7.39	Datawarrior	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
7.45	Datawarrior	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.6	Datawarrior	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
1.8	Datawarrior	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
4.1	Datawarrior	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.35	Datawarrior	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
1.12	Datawarrior	1	0	O[n+]1c2ccccc2nc2ccccc21,[O-][n+]1c2ccccc2[nH+]c2ccccc21	[O-][n+]1c2ccccc2nc2ccccc21	mol15811	O[n+]1c2ccccc2nc2ccccc21
4.83	Datawarrior	1	0	Cc1c([NH3+])ccc2c1-c1ccccc1C2	Cc1c(N)ccc2c1-c1ccccc1C2	mol2186	Cc1c(N)ccc2c1-c1ccccc1C2
4.5	Datawarrior	1	0	Cc1cccc2cc3ccccc3[nH+]c12	Cc1cccc2cc3ccccc3nc12	mol8380	Cc1cccc2cc3ccccc3nc12
3.54	Datawarrior	1	0	[NH3+]c1ccc2c(c1)Cc1c(F)cccc1-2	Nc1ccc2c(c1)Cc1c(F)cccc1-2	mol15812	Nc1ccc2c(c1)Cc1c(F)cccc1-2
0.7	Datawarrior	1	0	c1ccc(-c2[nH+]c3ccccc3s2)cc1	c1ccc(-c2nc3ccccc3s2)cc1	mol15813	c1ccc(-c2nc3ccccc3s2)cc1
-0.4	Datawarrior	1	0	c1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	c1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol15814	c1ccc(N(CC2CO2)CC2CO2)cc1
8.81	Datawarrior	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.52	Datawarrior	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
4.82	Datawarrior	1	0	[NH3+]c1ccc2c(c1O)Cc1ccccc1-2	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
8.79	Datawarrior	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82	Datawarrior	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.88	Datawarrior	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
4.63	Datawarrior	1	0	[NH3+]c1ccc2c(c1)Cc1c(O)cccc1-2	[NH3+]c1ccc2c(c1)Cc1c([O-])cccc1-2,Nc1ccc2c(c1)Cc1c(O)cccc1-2	mol15815	Nc1ccc2c(c1)Cc1c(O)cccc1-2
4.73	Datawarrior	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
8.68	Datawarrior	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.39	Datawarrior	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.43	Datawarrior	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.35	Datawarrior	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
0.32	Datawarrior	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
1.37	Datawarrior	1	0	O[n+]1c2ccccc2cc2ccccc21	[O-][n+]1c2ccccc2cc2ccccc21	mol15816	O[n+]1c2ccccc2cc2ccccc21
16.0	Datawarrior	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc(N)cc21	C[C@@H]1NCCc2c1[n-]c1ccc(N)cc21	mol15817	CC1NCCc2c1[nH]c1ccc(N)cc21
4.41	Datawarrior	1	0	c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1,c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1	c1ccc(-c2nc3ccccc3[nH]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
12.05	Datawarrior	0	-1	c1ccc(-c2nc3ccccc3[nH]2)nc1	c1ccc(-c2nc3ccccc3[n-]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
-1.59	Datawarrior	2	1	c1ccc(-c2[nH]c3ccccc3[nH+]2)[nH+]c1	c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1,c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
6.68	Datawarrior	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
4.71	Datawarrior	1	0	c1ccc(-c2ccc3[nH+]ccn3n2)cc1,c1ccc(-c2ccc3nccn3[nH+]2)cc1	c1ccc(-c2ccc3nccn3n2)cc1	mol15819	c1ccc(-c2ccc3nccn3n2)cc1
7.3	Datawarrior	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
6.0	Datawarrior	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
10.3	Datawarrior	0	-1	c1ccc(-c2nc3cnccc3[nH]2)cc1	c1ccc(-c2nc3cnccc3[n-]2)cc1	mol15820	c1ccc(-c2nc3cnccc3[nH]2)cc1
4.53	Datawarrior	1	0	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
11.21	Datawarrior	0	-1	c1cncc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[n-]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
1.56	Datawarrior	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
10.78	Datawarrior	0	-1	c1ccc2[nH]c(-c3ccncc3)nc2c1	c1ccc2[n-]c(-c3ccncc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
1.96	Datawarrior	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
4.47	Datawarrior	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
4.52	Datawarrior	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
11.0	Datawarrior	1	0	CCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC	mol3266	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC
9.1	Datawarrior	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
11.29	Datawarrior	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
7.86	Datawarrior	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
10.56	Datawarrior	0	-1	CCCS	CCC[S-]	mol15822	CCCS
4.7	Datawarrior	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
11.8	Datawarrior	0	-1	CCOO	CCO[O-]	mol8934	CCOO
14.04	Datawarrior	0	-1	OCCO	[O-]CCO	mol8933	OCCO
2.35	Datawarrior	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
5.19	Datawarrior	0	-1	C[Se@](=O)O	C[Se@](=O)[O-]	mol15823	C[Se](=O)O
15.97	Datawarrior	0	-1	CCCO	CCC[O-]	mol8989	CCCO
13.28	Datawarrior	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
16.14	Datawarrior	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
3.71	Datawarrior	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
9.47	Datawarrior	0	-1	OCCS	OCC[S-]	mol1998	OCCS
14.37	Datawarrior	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
7.1	Datawarrior	0	-1	O=COO	O=CO[O-]	mol710	O=COO
5.2	Datawarrior	2	1	C[NH2+][NH2+]C	CN[NH2+]C	mol5802	CNNC
7.95	Datawarrior	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
7.16	Datawarrior	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
9.98	Datawarrior	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.14	Datawarrior	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
5.37	Datawarrior	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
-0.96	Datawarrior	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
2.81	Datawarrior	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
0.4	Datawarrior	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
5.05	Datawarrior	1	0	N/C=[NH+]/O	N/C=N/O	mol15826	N/C=N/O
9.74	Datawarrior	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
10.65	Datawarrior	1	0	CCC[NH3+]	CCCN	mol873	CCCN
8.19	Datawarrior	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
10.64	Datawarrior	1	0	CC(C)[NH3+]	CC(C)N	mol874	CC(C)N
9.96	Datawarrior	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
-2.51	Datawarrior	1	0	CC(N)=[SH+]	CC(N)=S	mol3083	CC(N)=S
0.93	Datawarrior	1	0	CC[NH2+]Cl	CCNCl	mol15828	CCNCl
8.49	Datawarrior	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.79	Datawarrior	1	0	[NH3+]CCF	NCCF	mol176	NCCF
8.5	Datawarrior	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
10.73	Datawarrior	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.4	Datawarrior	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.89	Datawarrior	0	-1	[NH3+]CC[Se-],NCC[SeH]	NCC[Se-]	mol5836	NCC[SeH]
5.0	Datawarrior	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
8.77	Datawarrior	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
5.2	Datawarrior	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
4.75	Datawarrior	1	0	C[NH2+]OC	CNOC	mol3079	CNOC
9.55	Datawarrior	1	0	[NH3+]CCO	NCCO	mol854	NCCO
13.1	Datawarrior	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
4.83	Datawarrior	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
3.07	Datawarrior	0	-1	O=P1(O)CCC1	O=P1([O-])CCC1	mol15830	O=P1(O)CCC1
10.72	Datawarrior	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.3	Datawarrior	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
5.52	Datawarrior	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
2.07	Datawarrior	0	-1	Clc1nnn[nH]1	Clc1nnn[n-]1	mol15832	Clc1nnn[nH]1
2.85	Datawarrior	0	-1	Ic1nnn[nH]1	Ic1nnn[n-]1	mol15833	Ic1nnn[nH]1
2.13	Datawarrior	0	-1	Brc1nnn[nH]1	Brc1nnn[n-]1	mol15834	Brc1nnn[nH]1
8.98	Datawarrior	2	1	CC1[C@H]([NH3+])[C@H]1[NH3+]	CC1[C@H](N)[C@H]1[NH3+]	mol15835	CC1[C@H](N)[C@H]1N
5.9	Datawarrior	2	1	CC1[C@H]([NH3+])[C@H]1[NH3+]	CC1[C@H](N)[C@H]1[NH3+]	mol15835	CC1[C@H](N)[C@H]1N
2.33	Datawarrior	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
3.66	Datawarrior	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
2.48	Datawarrior	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
9.06	Datawarrior	1	0	C[C@]1([NH3+])C[C@@H]1N,C[C@]1(N)C[C@@H]1[NH3+]	C[C@]1(N)C[C@@H]1N	mol15837	C[C@]1(N)C[C@@H]1N
5.83	Datawarrior	2	1	C[C@]1([NH3+])C[C@@H]1[NH3+]	C[C@]1([NH3+])C[C@@H]1N,C[C@]1(N)C[C@@H]1[NH3+]	mol15837	C[C@]1(N)C[C@@H]1N
0.57	Datawarrior	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
-5.55	Datawarrior	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1
9.93	Datawarrior	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.81	Datawarrior	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
7.51	Datawarrior	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
1.3	Datawarrior	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
8.84	Datawarrior	1	0	C1CNC[NH2+]C1	C1CNCNC1	mol7458	C1CNCNC1
4.71	Datawarrior	2	1	C1C[NH2+]C[NH2+]C1	C1CNC[NH2+]C1	mol7458	C1CNCNC1
7.15	Datawarrior	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.97	Datawarrior	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
1.24	Datawarrior	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
12.69	Datawarrior	0	-1	Brc1cn[nH]c1	Brc1cn[n-]c1	mol6800	Brc1cn[nH]c1
3.8	Datawarrior	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
5.44	Datawarrior	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
3.09	Datawarrior	1	0	[OH+]=C1NCCN1	O=C1NCCN1	mol15838	O=C1NCCN1
3.85	Datawarrior	0	-1	Sc1nnco1,[S-]c1n[nH+]co1	[S-]c1nnco1	mol15839	Sc1nnco1
8.95	Datawarrior	1	0	[NH2+]=C1CCCC1	N=C1CCCC1	mol952	N=C1CCCC1
5.26	Datawarrior	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
11.24	Datawarrior	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
9.92	Datawarrior	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
10.58	Datawarrior	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
9.05	Datawarrior	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
3.14	Datawarrior	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
5.29	Datawarrior	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
6.7	Datawarrior	0	-1	O=C1CCON1	O=C1CCO[N-]1	mol15840	O=C1CCON1
7.75	Datawarrior	0	-1	[O-]c1c[nH+]oc1,Oc1cnoc1	[O-]c1cnoc1	mol15841	Oc1cnoc1
2.3	Datawarrior	1	0	Cc1cc[nH+]o1	Cc1ccno1	mol3939	Cc1ccno1
8.71	Datawarrior	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
11.05	Datawarrior	0	-1	S=C1NCCO1	S=C1[N-]CCO1	mol15842	S=C1NCCO1
1.81	Datawarrior	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
5.98	Datawarrior	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
4.11	Datawarrior	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
5.57	Datawarrior	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
2.31	Datawarrior	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
3.96	Datawarrior	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
4.79	Datawarrior	0	-1	C/C=C/C(=O)O	C/C=C/C(=O)[O-]	mol1748	C/C=C/C(=O)O
4.33	Datawarrior	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.8	Datawarrior	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
3.31	Datawarrior	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
2.63	Datawarrior	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
4.66	Datawarrior	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.76	Datawarrior	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
12.8	Datawarrior	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
6.12	Datawarrior	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
4.38	Datawarrior	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.29	Datawarrior	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
3.35	Datawarrior	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
10.07	Datawarrior	-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
3.67	Datawarrior	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
4.04	Datawarrior	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
1.89	Datawarrior	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
2.88	Datawarrior	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.55	Datawarrior	0	-1	C=C(F)C(=O)O	C=C(F)C(=O)[O-]	mol15846	C=C(F)C(=O)O
2.0	Datawarrior	0	-1	O=C(O)C#CI	O=C([O-])C#CI	mol15847	O=C(O)C#CI
3.21	Datawarrior	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.86	Datawarrior	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
1.9	Datawarrior	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
2.97	Datawarrior	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
4.23	Datawarrior	0	-1	O=C(O)CCP	O=C([O-])CCP	mol15849	O=C(O)CCP
4.15	Datawarrior	0	-1	C[C@@H](P)C(=O)O	C[C@@H](P)C(=O)[O-]	mol15850	CC(P)C(=O)O
2.35	Datawarrior	0	-1	CCC[S@@](=O)O	CCC[S@@](=O)[O-]	mol15851	CCCS(=O)O
2.3	Datawarrior	0	-1	CC(C)[S@@](=O)O	CC(C)[S@@](=O)[O-]	mol15852	CC(C)S(=O)O
5.25	Datawarrior	0	-1	CCC[Se@@](=O)O	CCC[Se@@](=O)[O-]	mol15853	CCC[Se](=O)O
7.57	Datawarrior	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
11.48	Datawarrior	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
8.62	Datawarrior	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.59	Datawarrior	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
1.79	Datawarrior	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
9.17	Datawarrior	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
10.65	Datawarrior	-1	-2	OC(C[S-])CS	OC(C[S-])C[S-]	mol15856	OC(CS)CS
11.0	Datawarrior	0	-1	O=C(CCl)CCl	O=C([CH-]Cl)CCl	mol15857	O=C(CCl)CCl
14.34	Datawarrior	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
8.1	Datawarrior	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
3.53	Datawarrior	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
2.39	Datawarrior	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
3.76	Datawarrior	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
5.03	Datawarrior	0	-1	O=C/C(O)=C/O	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	mol15859	O=C/C(O)=C/O
13.0	Datawarrior	-1	-2	O=C/C(O)=C\[O-],O=C/C([O-])=C\O	O=C/C([O-])=C\[O-]	mol15860	O=C/C(O)=C\O
8.1	Datawarrior	1	0	C[NH2+]CCC#N	CNCCC#N	mol5838	CNCCC#N
7.85	Datawarrior	1	0	C[C@@H]([NH3+])CC#N	C[C@@H](N)CC#N	mol5865	CC(N)CC#N
9.88	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.84	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
9.84	Datawarrior	2	1	C[C@H]([NH3+])[C@H](C)[NH3+]	C[C@H](N)[C@H](C)[NH3+]	mol15862	C[C@H](N)[C@H](C)N
6.79	Datawarrior	2	1	C[C@H]([NH3+])[C@H](C)[NH3+]	C[C@H](N)[C@H](C)[NH3+]	mol15862	C[C@H](N)[C@H](C)N
10.11	Datawarrior	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.29	Datawarrior	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
7.66	Datawarrior	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
6.85	Datawarrior	1	0	CC[NH+](C)NC,CCN(C)[NH2+]C	CCN(C)NC	mol15863	CCN(C)NC
6.19	Datawarrior	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
7.63	Datawarrior	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.35	Datawarrior	1	0	CCC[NH+](C)N,CCCN(C)[NH3+]	CCCN(C)N	mol15864	CCCN(C)N
7.82	Datawarrior	1	0	CCCCN[NH3+],CCCC[NH2+]N	CCCCNN	mol15865	CCCCNN
6.58	Datawarrior	1	0	CCN[NH+](C)C,CC[NH2+]N(C)C	CCNN(C)C	mol15866	CCNN(C)C
10.63	Datawarrior	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.36	Datawarrior	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
7.75	Datawarrior	1	0	C[C@@H](C#N)C[NH3+]	C[C@@H](C#N)CN	mol5864	CC(C#N)CN
10.0	Datawarrior	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
6.79	Datawarrior	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
10.46	Datawarrior	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.52	Datawarrior	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.67	Datawarrior	1	0	CNCCC[NH3+],C[NH2+]CCCN	CNCCCN	mol15867	CNCCCN
8.66	Datawarrior	2	1	C[NH2+]CCC[NH3+]	CNCCC[NH3+],C[NH2+]CCCN	mol15867	CNCCCN
9.53	Datawarrior	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.63	Datawarrior	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
4.5	Datawarrior	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
5.3	Datawarrior	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
10.89	Datawarrior	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
5.0	Datawarrior	0	-1	N#CC(Br)C#N	N#C[C-](Br)C#N	mol15868	N#CC(Br)C#N
5.8	Datawarrior	1	0	CC(N=O)=[NH+]O	CC(N=O)=NO	mol8944	CC(N=O)=NO
4.95	Datawarrior	1	0	CC(NO)=[NH+]O	CC(=NO)NO,CC(N[O-])=[NH+]O	mol15869	CC(=NO)NO
10.75	Datawarrior	0	-1	CC(=NO)NO,CC(N[O-])=[NH+]O	CC(=NO)N[O-],CC(=N[O-])NO	mol15869	CC(=NO)NO
4.86	Datawarrior	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
6.39	Datawarrior	0	-1	CCN[N+](=O)[O-]	CC[N-][N+](=O)[O-]	mol15871	CCN[N+](=O)[O-]
8.32	Datawarrior	1	0	NCC(=O)C[NH3+]	NCC(=O)CN	mol15872	NCC(=O)CN
6.89	Datawarrior	1	0	NCC(=O)C[NH3+]	NCC(=O)CN	mol15872	NCC(=O)CN
9.64	Datawarrior	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
8.19	Datawarrior	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.35	Datawarrior	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.02	Datawarrior	1	0	C[C@H]([NH3+])C(N)=O	C[C@H](N)C(N)=O	mol3094	CC(N)C(N)=O
1.02	Datawarrior	1	0	CNC(=[OH+])NC	CNC(=O)NC	mol15873	CNC(=O)NC
1.19	Datawarrior	1	0	CCNC(N)=[OH+]	CCNC(N)=O	mol15874	CCNC(N)=O
5.95	Datawarrior	1	0	CCC(N)=[NH+]O	CCC(N)=NO	mol15875	CCC(N)=NO
8.05	Datawarrior	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
11.3	Datawarrior	0	-1	NNC(=O)CF	NNC(=O)[CH-]F,N[N-]C(=O)CF	mol15877	NNC(=O)CF
11.53	Datawarrior	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
11.47	Datawarrior	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
10.65	Datawarrior	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.21	Datawarrior	1	0	C#CCCC[NH3+]	C#CCCCN	mol15878	C#CCCCN
10.93	Datawarrior	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
10.17	Datawarrior	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.89	Datawarrior	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
11.03	Datawarrior	1	0	CC[NH2+]C(C)C	CCNC(C)C	mol15879	CCNC(C)C
10.8	Datawarrior	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
10.39	Datawarrior	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
10.3	Datawarrior	1	0	CC(C)[NH+](C)C	CC(C)N(C)C	mol892	CC(C)N(C)C
8.72	Datawarrior	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
9.62	Datawarrior	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
7.05	Datawarrior	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
9.3	Datawarrior	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
1.02	Datawarrior	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
11.0	Datawarrior	0	-1	CC(C)(S)CN,CC(C)([S-])C[NH3+]	CC(C)([S-])CN	mol9254	CC(C)(S)CN
8.48	Datawarrior	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
9.48	Datawarrior	1	0	CCSCC[NH3+]	CCSCCN	mol15880	CCSCCN
10.94	Datawarrior	1	0	C[Si](C)(C)C[NH3+]	C[Si](C)(C)CN	mol849	C[Si](C)(C)CN
10.0	Datawarrior	1	0	[NH3+]CCCCBr	NCCCCBr	mol15881	NCCCCBr
6.9	Datawarrior	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
7.71	Datawarrior	1	0	C[NH+]=C(C)SC	CN=C(C)SC	mol15883	CN=C(C)SC
7.55	Datawarrior	1	0	C[NH+](C)CCBr	CN(C)CCBr	mol15884	CN(C)CCBr
10.95	Datawarrior	0	-1	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	CC(C)([Se-])CN	mol15885	CC(C)([SeH])CN
5.21	Datawarrior	1	0	CC(C)([SeH])C[NH3+]	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	mol15885	CC(C)([SeH])CN
10.78	Datawarrior	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.68	Datawarrior	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.91	Datawarrior	0	-1	CC[NH2+]CC[Se-],CCNCC[SeH]	CCNCC[Se-]	mol15887	CCNCC[SeH]
5.04	Datawarrior	1	0	CC[NH2+]CC[SeH]	CC[NH2+]CC[Se-],CCNCC[SeH]	mol15887	CCNCC[SeH]
10.81	Datawarrior	0	-1	CN(C)CC[SeH],C[NH+](C)CC[Se-]	CN(C)CC[Se-]	mol15888	CN(C)CC[SeH]
4.74	Datawarrior	1	0	C[NH+](C)CC[SeH]	CN(C)CC[SeH],C[NH+](C)CC[Se-]	mol15888	CN(C)CC[SeH]
8.33	Datawarrior	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
9.46	Datawarrior	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
8.73	Datawarrior	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
9.3	Datawarrior	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
7.64	Datawarrior	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
2.46	Datawarrior	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
8.63	Datawarrior	1	0	[NH3+]C(CO)CO	NC(CO)CO	mol15893	NC(CO)CO
2.24	Datawarrior	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.11	Datawarrior	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.36	Datawarrior	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
2.42	Datawarrior	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
9.83	Datawarrior	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
9.72	Datawarrior	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
10.22	Datawarrior	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.59	Datawarrior	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
7.24	Datawarrior	0	-1	C[C@H](I)[N+](=O)[O-]	C[C-](I)[N+](=O)[O-]	mol15894	CC(I)[N+](=O)[O-]
7.17	Datawarrior	0	-1	C[C@@H](Br)[N+](=O)[O-]	C[C-](Br)[N+](=O)[O-]	mol15895	CC(Br)[N+](=O)[O-]
8.0	Datawarrior	1	0	C=C(C)[C@@H]([NH3+])O	C=C(C)[C@@H](N)O	mol15896	C=C(C)C(N)O
5.62	Datawarrior	1	0	CC[NH+](O)CC	CCN(O)CC	mol15897	CCN(O)CC
10.35	Datawarrior	1	0	[NH3+]CCCCO	NCCCCO	mol1824	NCCCCO
9.92	Datawarrior	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
9.36	Datawarrior	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.74	Datawarrior	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.53	Datawarrior	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
7.15	Datawarrior	1	0	CCOC(C)=[NH2+]	CCOC(C)=N	mol15899	CCOC(C)=N
8.05	Datawarrior	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
8.2	Datawarrior	0	-1	CCC(=O)NBr	CCC(=O)[N-]Br	mol15900	CCC(=O)NBr
0.92	Datawarrior	1	0	CCNC(O)=[SH+]	CCNC(O)=S	mol15901	CCNC(O)=S
9.4	Datawarrior	0	-1	O=[N+]([O-])CCO	O=[N+]([O-])CC[O-],O=[N+]([O-])[CH-]CO	mol15902	O=[N+]([O-])CCO
10.23	Datawarrior	-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
5.91	Datawarrior	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
9.59	Datawarrior	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.72	Datawarrior	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
7.95	Datawarrior	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
1.2	Datawarrior	1	0	CN([NH3+])C(N)=S	CN(N)C(N)=S	mol15904	CN(N)C(N)=S
7.69	Datawarrior	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
2.38	Datawarrior	2	1	[NH3+]CC(=O)N[NH3+]	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	mol3065	NCC(=O)NN
10.78	Datawarrior	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
11.14	Datawarrior	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
4.57	Datawarrior	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
14.88	Datawarrior	0	-1	COCCO	COCC[O-]	mol1999	COCCO
4.25	Datawarrior	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.83	Datawarrior	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
1.89	Datawarrior	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
12.1	Datawarrior	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
2.27	Datawarrior	0	-1	CC[S@](=O)O	CC[S@](=O)[O-]	mol15906	CCS(=O)O
5.28	Datawarrior	0	-1	CC[Se@](=O)O	CC[Se@](=O)[O-]	mol15907	CC[Se](=O)O
1.57	Datawarrior	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.2	Datawarrior	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
3.08	Datawarrior	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
3.38	Datawarrior	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.16	Datawarrior	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
2.85	Datawarrior	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.56	Datawarrior	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
3.16	Datawarrior	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
2.84	Datawarrior	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
4.07	Datawarrior	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
15.58	Datawarrior	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
17.03	Datawarrior	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
13.18	Datawarrior	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
13.57	Datawarrior	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
8.19	Datawarrior	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
1.26	Datawarrior	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.67	Datawarrior	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
14.37	Datawarrior	-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
10.55	Datawarrior	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.77	Datawarrior	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
7.75	Datawarrior	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
11.19	Datawarrior	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
9.83	Datawarrior	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.14	Datawarrior	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
10.36	Datawarrior	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.49	Datawarrior	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
7.5	Datawarrior	1	0	CC[NH2+]NC,CCN[NH2+]C	CCNNC	mol15910	CCNNC
6.64	Datawarrior	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
7.3	Datawarrior	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
7.92	Datawarrior	1	0	CCC[NH2+]N,CCCN[NH3+]	CCCNN	mol15912	CCCNN
5.46	Datawarrior	1	0	C#CCN[NH3+],C#CC[NH2+]N	C#CCNN	mol8881	C#CCNN
5.26	Datawarrior	1	0	C[NH2+]CC#N	CNCC#N	mol15913	CNCC#N
9.83	Datawarrior	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
4.05	Datawarrior	1	0	ON/C=[NH+]/O	[O-]N/C=[NH+]/O,O/N=C/NO	mol15916	O/N=C/NO
10.7	Datawarrior	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
6.25	Datawarrior	0	-1	CN[N+](=O)[O-]	C[N-][N+](=O)[O-]	mol15917	CN[N+](=O)[O-]
8.05	Datawarrior	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
0.8	Datawarrior	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
5.9	Datawarrior	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
7.12	Datawarrior	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
9.72	Datawarrior	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
10.7	Datawarrior	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
9.23	Datawarrior	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
10.36	Datawarrior	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.56	Datawarrior	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
10.73	Datawarrior	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.05	Datawarrior	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.05	Datawarrior	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
7.09	Datawarrior	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
9.41	Datawarrior	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.53	Datawarrior	1	0	C[Se]CC[NH3+]	C[Se]CCN	mol5835	C[Se]CCN
9.89	Datawarrior	1	0	[NH3+]CCCCl	NCCCCl	mol15919	NCCCCl
8.54	Datawarrior	1	0	C[C@@H](Cl)C[NH3+]	C[C@@H](Cl)CN	mol15920	CC(Cl)CN
8.93	Datawarrior	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
-1.9	Datawarrior	1	0	CNC(C)=[SH+]	CNC(C)=S	mol15921	CNC(C)=S
6.71	Datawarrior	1	0	CSC(C)=[NH2+]	CSC(C)=N	mol15922	CSC(C)=N
11.3	Datawarrior	0	-1	[NH3+]CCC[Se-],NCCC[SeH]	NCCC[Se-]	mol15923	NCCC[SeH]
6.27	Datawarrior	1	0	[NH3+]CCC[SeH]	[NH3+]CCC[Se-],NCCC[SeH]	mol15923	NCCC[SeH]
10.85	Datawarrior	0	-1	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	C[C@H]([Se-])CN	mol15924	CC([SeH])CN
5.19	Datawarrior	1	0	C[C@H]([SeH])C[NH3+]	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	mol15924	CC([SeH])CN
10.81	Datawarrior	0	-1	CNCCS,C[NH2+]CC[S-]	CNCC[S-]	mol15925	CNCCS
8.02	Datawarrior	1	0	C[NH2+]CCS	CNCCS,C[NH2+]CC[S-]	mol15925	CNCCS
2.35	Datawarrior	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.67	Datawarrior	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.36	Datawarrior	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.65	Datawarrior	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.07	Datawarrior	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
10.8	Datawarrior	0	-1	CS(N)(=O)=O	CS([NH-])(=O)=O	mol15926	CS(N)(=O)=O
10.0	Datawarrior	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.67	Datawarrior	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
3.65	Datawarrior	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
9.91	Datawarrior	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
9.43	Datawarrior	1	0	C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol3160	CC(N)CO
4.65	Datawarrior	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol15927	C[N+](C)(C)O
8.22	Datawarrior	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
8.1	Datawarrior	0	-1	CC(=O)NBr	CC(=O)[N-]Br	mol15929	CC(=O)NBr
13.4	Datawarrior	0	-1	CNC(=N)N	CNC(=[N-])N	mol15930	CNC(=N)N
4.84	Datawarrior	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
8.82	Datawarrior	1	0	N[C@H]1C[C@@H]1[NH3+]	N[C@H]1C[C@@H]1N	mol15933	N[C@H]1C[C@@H]1N
5.9	Datawarrior	2	1	[NH3+][C@H]1C[C@@H]1[NH3+]	N[C@H]1C[C@@H]1[NH3+]	mol15933	N[C@H]1C[C@@H]1N
2.61	Datawarrior	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.18	Datawarrior	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
7.07	Datawarrior	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.47	Datawarrior	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
5.34	Datawarrior	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
5.33	Datawarrior	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
16.5	Datawarrior	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
11.3	Datawarrior	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.96	Datawarrior	1	0	C[C@@H]1CC[NH2+]1	C[C@@H]1CCN1	mol15934	CC1CCN1
5.37	Datawarrior	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.69	Datawarrior	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
10.4	Datawarrior	1	0	C[NH+]1CCC1	CN1CCC1	mol2113	CN1CCC1
7.91	Datawarrior	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
2.6	Datawarrior	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
6.31	Datawarrior	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
1.31	Datawarrior	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
2.5	Datawarrior	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
4.69	Datawarrior	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
4.28	Datawarrior	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.68	Datawarrior	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.82	Datawarrior	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.2	Datawarrior	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
3.6	Datawarrior	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
2.6	Datawarrior	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
5.12	Datawarrior	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
4.79	Datawarrior	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
5.04	Datawarrior	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
7.64	Datawarrior	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
8.85	Datawarrior	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
9.33	Datawarrior	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
3.22	Datawarrior	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
2.54	Datawarrior	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
4.08	Datawarrior	0	-1	CC[C@@H](P)C(=O)O	CC[C@@H](P)C(=O)[O-]	mol15941	CCC(P)C(=O)O
2.2	Datawarrior	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
2.75	Datawarrior	0	-1	CC(C)C[S@@](=O)O	CC(C)C[S@@](=O)[O-]	mol15942	CC(C)CS(=O)O
5.29	Datawarrior	0	-1	CCCC[Se@](=O)O	CCCC[Se@](=O)[O-]	mol15943	CCCC[Se](=O)O
3.22	Datawarrior	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.76	Datawarrior	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
4.14	Datawarrior	0	-1	O=C(O)/C=C/CCl	O=C([O-])/C=C/CCl	mol9166	O=C(O)/C=C/CCl
3.05	Datawarrior	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
4.03	Datawarrior	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
2.97	Datawarrior	0	-1	CC(C)(Cl)C(=O)O	CC(C)(Cl)C(=O)[O-]	mol15945	CC(C)(Cl)C(=O)O
4.53	Datawarrior	0	-1	O=C(O)CCCP	O=C([O-])CCCP	mol15946	O=C(O)CCCP
12.13	Datawarrior	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
0.23	Datawarrior	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
10.42	Datawarrior	0	-1	C=C(C)/C=C(\C)O	C=C(C)/C=C(\C)[O-]	mol15948	C=C(C)/C=C(\C)O
8.2	Datawarrior	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
3.61	Datawarrior	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.38	Datawarrior	0	-1	C=C(OC)C(=O)O	C=C(OC)C(=O)[O-]	mol15950	C=C(OC)C(=O)O
4.04	Datawarrior	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.05	Datawarrior	0	-1	CC(O)=CC(=O)O	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
13.18	Datawarrior	-1	-2	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	CC([O-])=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
3.09	Datawarrior	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
4.5	Datawarrior	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
7.01	Datawarrior	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
-2.0	Datawarrior	1	0	CCN(C#[NH+])CC	CCN(C#N)CC	mol3132	CCN(C#N)CC
10.85	Datawarrior	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
9.73	Datawarrior	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.19	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.99	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.62	Datawarrior	1	0	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	CC(C)NCCN	mol3105	CC(C)NCCN
7.7	Datawarrior	2	1	CC(C)[NH2+]CC[NH3+]	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	mol3105	CC(C)NCCN
10.03	Datawarrior	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
6.74	Datawarrior	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
7.14	Datawarrior	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
6.81	Datawarrior	1	0	CC[NH2+]N(C)CC,CCN[NH+](C)CC	CCNN(C)CC	mol15953	CCNN(C)CC
6.38	Datawarrior	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
6.25	Datawarrior	1	0	CCCCCN[NH3+],CCCCC[NH2+]N	CCCCCNN	mol15955	CCCCCNN
10.34	Datawarrior	1	0	CCCNCC[NH3+],CCC[NH2+]CCN	CCCNCCN	mol3109	CCCNCCN
7.54	Datawarrior	2	1	CCC[NH2+]CC[NH3+]	CCCNCC[NH3+],CCC[NH2+]CCN	mol3109	CCCNCCN
10.7	Datawarrior	1	0	CNCCC[NH2+]C	CNCCCNC	mol15956	CNCCCNC
8.68	Datawarrior	2	1	C[NH2+]CCC[NH2+]C	CNCCC[NH2+]C	mol15956	CNCCCNC
7.34	Datawarrior	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
2.0	Datawarrior	1	0	[NH3+]CCNC(=S)S	NCCNC(=S)S,[NH3+]CCNC(=S)[S-]	mol15957	NCCNC(=S)S
9.64	Datawarrior	1	0	NCCSCC[NH3+]	NCCSCCN	mol3150	NCCSCCN
8.84	Datawarrior	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
7.3	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CO	NC(=O)[C@@H](N)CO	mol15959	NC(=O)C(N)CO
12.14	Datawarrior	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
5.8	Datawarrior	1	0	CCC(N=O)=[NH+]O	CCC(N=O)=NO	mol15960	CCC(N=O)=NO
5.15	Datawarrior	1	0	CCC(NO)=[NH+]O	CCC(=NO)NO,CCC(N[O-])=[NH+]O	mol15961	CCC(=NO)NO
10.7	Datawarrior	0	-1	CCC(=NO)NO,CCC(N[O-])=[NH+]O	CCC(=N[O-])NO,CCC(=NO)N[O-]	mol15961	CCC(=NO)NO
8.8	Datawarrior	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
6.47	Datawarrior	0	-1	CCCN[N+](=O)[O-]	CCC[N-][N+](=O)[O-]	mol15963	CCCN[N+](=O)[O-]
8.24	Datawarrior	0	-1	ON=CC(Cl)=NO,[O-]N=CC(Cl)=[NH+]O,[O-]N=C(Cl)C=[NH+]O	[O-]N=CC(Cl)=NO,[O-]N=C(Cl)C=NO	mol8972	ON=CC(Cl)=NO
9.28	Datawarrior	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
8.28	Datawarrior	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
9.67	Datawarrior	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.66	Datawarrior	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.66	Datawarrior	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
10.68	Datawarrior	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.5	Datawarrior	1	0	C#CCCCC[NH3+]	C#CCCCCN	mol15965	C#CCCCCN
10.91	Datawarrior	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
9.35	Datawarrior	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
11.02	Datawarrior	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
6.08	Datawarrior	1	0	C#CC[NH2+]CC#C	C#CCNCC#C	mol3204	C#CCNCC#C
11.04	Datawarrior	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
10.78	Datawarrior	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.52	Datawarrior	1	0	C[NH+](C)C(C)(C)C	CN(C)C(C)(C)C	mol1890	CN(C)C(C)(C)C
10.96	Datawarrior	1	0	CCC[NH2+]C(C)C	CCCNC(C)C	mol15966	CCCNC(C)C
10.03	Datawarrior	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
8.33	Datawarrior	1	0	C#CCC[NH+](C)C	C#CCCN(C)C	mol3228	C#CCCN(C)C
9.91	Datawarrior	1	0	CC(C)C[NH+](C)C	CC(C)CN(C)C	mol2367	CC(C)CN(C)C
10.4	Datawarrior	1	0	CC[C@H](C)[NH+](C)C	CC[C@H](C)N(C)C	mol3220	CCC(C)N(C)C
9.85	Datawarrior	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
3.1	Datawarrior	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
8.53	Datawarrior	1	0	CC[C@H]([NH3+])CCCl	CC[C@H](N)CCCl	mol15967	CCC(N)CCCl
8.12	Datawarrior	1	0	C[C@H](Cl)C[NH+](C)C	C[C@H](Cl)CN(C)C	mol15968	CC(Cl)CN(C)C
12.8	Datawarrior	0	-1	CC(C)CNC=S	CC(C)C[N-]C=S	mol15969	CC(C)CNC=S
9.23	Datawarrior	1	0	CC(C)SCC[NH3+]	CC(C)SCCN	mol15970	CC(C)SCCN
10.99	Datawarrior	1	0	C[Si](C)(C)CC[NH3+]	C[Si](C)(C)CCN	mol856	C[Si](C)(C)CCN
9.43	Datawarrior	1	0	CCCSCC[NH3+]	CCCSCCN	mol15971	CCCSCCN
10.73	Datawarrior	1	0	CC[Si](C)(C)C[NH3+]	CC[Si](C)(C)CN	mol5834	CC[Si](C)(C)CN
10.9	Datawarrior	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
7.92	Datawarrior	1	0	CCC[NH2+]CCS	CCC[NH2+]CC[S-],CCCNCCS	mol15972	CCCNCCS
7.98	Datawarrior	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
1.63	Datawarrior	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
8.9	Datawarrior	-1	-2	O=C([O-])C[N+](=O)[O-]	O=C([O-])[CH-][N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
10.15	Datawarrior	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
2.39	Datawarrior	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
8.37	Datawarrior	0	-1	CCC(=O)/C=N/O	CCC(=O)/C=N/[O-]	mol15974	CCC(=O)/C=N/O
9.3	Datawarrior	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.48	Datawarrior	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
9.46	Datawarrior	0	-1	CC(O)=CC(N)=O	CC([O-])=CC(N)=O	mol15976	CC(O)=CC(N)=O
10.41	Datawarrior	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
3.98	Datawarrior	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
2.37	Datawarrior	0	-1	C[C@@H](C#N)C(=O)O	C[C@@H](C#N)C(=O)[O-]	mol15979	CC(C#N)C(=O)O
9.43	Datawarrior	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.55	Datawarrior	1	0	C[NH2+]C[C@@H](O)CO	CNC[C@@H](O)CO	mol15981	CNCC(O)CO
7.74	Datawarrior	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
9.04	Datawarrior	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.12	Datawarrior	1	0	C[NH2+]C(CO)CO	CNC(CO)CO	mol15982	CNC(CO)CO
8.8	Datawarrior	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
11.37	Datawarrior	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
2.31	Datawarrior	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.16	Datawarrior	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
1.99	Datawarrior	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
9.81	Datawarrior	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.22	Datawarrior	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
10.19	Datawarrior	0	-1	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	CN[C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
2.29	Datawarrior	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
9.67	Datawarrior	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
9.84	Datawarrior	0	-1	NC/C=C\C(=O)O,[NH3+]C/C=C\C(=O)[O-]	NC/C=C\C(=O)[O-]	mol15985	NC/C=C\C(=O)O
3.53	Datawarrior	1	0	[NH3+]C/C=C\C(=O)O	NC/C=C\C(=O)O,[NH3+]C/C=C\C(=O)[O-]	mol15985	NC/C=C\C(=O)O
9.46	Datawarrior	0	-1	[NH3+]C/C=C/C(=O)[O-],NC/C=C/C(=O)O	NC/C=C/C(=O)[O-]	mol15986	NC/C=C/C(=O)O
3.55	Datawarrior	1	0	[NH3+]C/C=C/C(=O)O	[NH3+]C/C=C/C(=O)[O-],NC/C=C/C(=O)O	mol15986	NC/C=C/C(=O)O
10.48	Datawarrior	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.06	Datawarrior	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
9.91	Datawarrior	0	-1	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	C[C@@H](CN)C(=O)[O-]	mol15987	CC(CN)C(=O)O
3.53	Datawarrior	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
7.9	Datawarrior	0	-1	CC(=O)C(Cl)=NO	CC(=O)C(Cl)=N[O-]	mol15988	CC(=O)C(Cl)=NO
7.9	Datawarrior	0	-1	O=C(/C=N/O)CCl	O=C(/C=N/[O-])CCl	mol15989	O=C(/C=N/O)CCl
9.76	Datawarrior	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
8.96	Datawarrior	1	0	COCC[NH+](C)C	COCCN(C)C	mol204	COCCN(C)C
10.52	Datawarrior	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
2.82	Datawarrior	0	-1	OCCNC(=S)S	OCCNC(=S)[S-]	mol15990	OCCNC(=S)S
8.14	Datawarrior	0	-1	CCNC(=O)CS	CCNC(=O)C[S-]	mol15991	CCNC(=O)CS
8.1	Datawarrior	0	-1	CN(C)C(=O)CS	CN(C)C(=O)C[S-]	mol15992	CN(C)C(=O)CS
1.49	Datawarrior	1	0	OCCCC[NH2+]Cl	OCCCCNCl	mol15993	OCCCCNCl
1.55	Datawarrior	1	0	CC[C@@H](CO)[NH2+]Cl	CC[C@@H](CO)NCl	mol15995	CCC(CO)NCl
0.52	Datawarrior	1	0	CCCNC(O)=[SH+]	CCCNC(O)=S	mol15996	CCCNC(O)=S
9.5	Datawarrior	0	-1	CC(=O)NCCS	CC(=O)NCC[S-]	mol2001	CC(=O)NCCS
3.61	Datawarrior	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
5.1	Datawarrior	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-]
11.43	Datawarrior	-1	-2	CC(=NO)C(=O)[O-],CC(=N[O-])C(=O)O	CC(=N[O-])C(=O)[O-]	mol15998	CC(=NO)C(=O)O
9.27	Datawarrior	0	-1	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	NC[C@H](O)C(=O)[O-]	mol5411	NCC(O)C(=O)O
2.78	Datawarrior	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
1.5	Datawarrior	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
13.6	Datawarrior	1	0	CNC(=[NH2+])N(C)C	CNC(=N)N(C)C	mol16000	CNC(=N)N(C)C
10.0	Datawarrior	1	0	CC(N)=[NH+]N(C)C,CC(N)=N[NH+](C)C	CC(N)=NN(C)C	mol16001	CC(N)=NN(C)C
9.89	Datawarrior	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
4.67	Datawarrior	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.15	Datawarrior	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
11.08	Datawarrior	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.34	Datawarrior	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
9.15	Datawarrior	1	0	N=C(CC[NH3+])NO,NCCC(=[NH2+])NO,[NH2+]=C(CC[NH3+])N[O-]	N=C(CC[NH3+])N[O-],N=C(CCN)NO,NCCC(=[NH2+])N[O-]	mol5833	N=C(CCN)NO
3.75	Datawarrior	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
6.37	Datawarrior	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
9.14	Datawarrior	0	-1	O=C1CCCC1=O	O=C1[CH-]CCC1=O	mol16002	O=C1CCCC1=O
5.03	Datawarrior	0	-1	C[C@@H]1C[C@@H]1C(=O)O	C[C@@H]1C[C@@H]1C(=O)[O-]	mol16003	C[C@@H]1C[C@@H]1C(=O)O
4.79	Datawarrior	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
4.5	Datawarrior	0	-1	O=C1CCC(=O)C1	O=C1[CH-]C(=O)CC1,O=C1[CH-]CC(=O)C1	mol16005	O=C1CCC(=O)C1
2.51	Datawarrior	0	-1	O=P1(O)CCCC1	O=P1([O-])CCCC1	mol16006	O=P1(O)CCCC1
4.12	Datawarrior	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
4.12	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1Cl	O=C([O-])[C@H]1C[C@@H]1Cl	mol16008	O=C(O)[C@H]1C[C@@H]1Cl
4.09	Datawarrior	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
9.97	Datawarrior	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.9	Datawarrior	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
3.76	Datawarrior	0	-1	O=C1COC(=O)C1	O=C1[CH-]C(=O)OC1,O=C1[CH-]OC(=O)C1	mol9121	O=C1COC(=O)C1
4.0	Datawarrior	1	0	[NH3+]c1nccnn1,Nc1ncc[nH+]n1,Nc1nccn[nH+]1,Nc1nncc[nH+]1	Nc1nccnn1	mol4256	Nc1nccnn1
5.59	Datawarrior	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
7.47	Datawarrior	0	-1	[NH3+]n1cnnc1[S-],Nn1cnnc1S,Nn1c[nH+]nc1[S-]	[NH-]n1cnnc1S,Nn1cnnc1[S-]	mol16014	Nn1cnnc1S
8.96	Datawarrior	1	0	CC1(C)[C@@H](N)[C@@H]1[NH3+]	CC1(C)[C@@H](N)[C@@H]1N	mol16015	CC1(C)[C@@H](N)[C@@H]1N
5.97	Datawarrior	2	1	CC1(C)[C@@H]([NH3+])[C@@H]1[NH3+]	CC1(C)[C@@H](N)[C@@H]1[NH3+]	mol16015	CC1(C)[C@@H](N)[C@@H]1N
9.16	Datawarrior	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
10.63	Datawarrior	1	0	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	NC1CCNCC1	mol16016	NC1CCNCC1
8.1	Datawarrior	2	1	[NH3+]C1CC[NH2+]CC1	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	mol16016	NC1CCNCC1
1.42	Datawarrior	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
-4.89	Datawarrior	2	1	Cc1c[nH+]cc[nH+]1	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	mol3992	Cc1cnccn1
9.9	Datawarrior	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
5.46	Datawarrior	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
9.6	Datawarrior	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
5.05	Datawarrior	2	1	C[NH+]1CC[NH2+]CC1	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	mol16018	CN1CCNCC1
3.22	Datawarrior	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.46	Datawarrior	1	0	Cc1ccc[nH+]n1,Cc1cccn[nH+]1	Cc1cccnn1	mol4041	Cc1cccnn1
4.32	Datawarrior	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
15.0	Datawarrior	0	-1	Cc1cc(C)[nH]n1	Cc1cc(C)[n-]n1	mol4012	Cc1cc(C)[nH]n1
6.67	Datawarrior	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
9.03	Datawarrior	1	0	C[C@]1(N)C[C@]1(C)[NH3+]	C[C@]1(N)C[C@]1(C)N	mol16020	C[C@]1(N)C[C@]1(C)N
5.94	Datawarrior	2	1	C[C@]1([NH3+])C[C@]1(C)[NH3+]	C[C@]1(N)C[C@]1(C)[NH3+]	mol16020	C[C@]1(N)C[C@]1(C)N
6.08	Datawarrior	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
-1.37	Datawarrior	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.99	Datawarrior	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
8.19	Datawarrior	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
8.73	Datawarrior	2	1	C[NH2+][C@H]1C[C@@H]1[NH2+]C	CN[C@H]1C[C@@H]1[NH2+]C	mol16022	CN[C@H]1C[C@@H]1NC
5.65	Datawarrior	2	1	C[NH2+][C@H]1C[C@@H]1[NH2+]C	CN[C@H]1C[C@@H]1[NH2+]C	mol16022	CN[C@H]1C[C@@H]1NC
9.09	Datawarrior	1	0	CC1NCCC[NH2+]1	CC1NCCCN1	mol16023	CC1NCCCN1
7.19	Datawarrior	2	1	CC1[NH2+]CCC[NH2+]1	CC1NCCC[NH2+]1	mol16023	CC1NCCCN1
7.64	Datawarrior	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
8.39	Datawarrior	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
6.95	Datawarrior	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
8.05	Datawarrior	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
5.18	Datawarrior	0	-1	Cc1nc(=S)s[nH]1	Cc1nc(=S)s[n-]1	mol9024	Cc1nc(=S)s[nH]1
3.66	Datawarrior	1	0	[NH3+]c1ncc(Cl)s1,Nc1[nH+]cc(Cl)s1	Nc1ncc(Cl)s1	mol16025	Nc1ncc(Cl)s1
3.61	Datawarrior	1	0	[NH3+]c1ncc(Br)s1,Nc1[nH+]cc(Br)s1	Nc1ncc(Br)s1	mol16026	Nc1ncc(Br)s1
1.4	Datawarrior	1	0	Cc1[nH+][nH]cc1Cl	Cc1n[nH]cc1Cl	mol6827	Cc1n[nH]cc1Cl
0.16	Datawarrior	1	0	Cn1cc(Cl)c[nH+]1	Cn1cc(Cl)cn1	mol16027	Cn1cc(Cl)cn1
9.26	Datawarrior	0	-1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	SCc1ncc[n-]1,[S-]Cc1ncc[nH]1	mol16028	SCc1ncc[nH]1
6.37	Datawarrior	1	0	SCc1[nH]cc[nH+]1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	mol16028	SCc1ncc[nH]1
5.71	Datawarrior	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
9.54	Datawarrior	0	-1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	SCc1c[n-]cn1,[S-]Cc1c[nH]cn1	mol16030	SCc1c[nH]cn1
6.54	Datawarrior	1	0	SCc1c[nH]c[nH+]1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	mol16030	SCc1c[nH]cn1
1.3	Datawarrior	1	0	Sc1nccc[nH+]1	Sc1ncccn1	mol4201	Sc1ncccn1
7.2	Datawarrior	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
6.7	Datawarrior	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
9.65	Datawarrior	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
7.53	Datawarrior	0	-1	N[C@H]1CONC1=O	N[C@H]1CO[N-]C1=O	mol16032	NC1CONC1=O
4.54	Datawarrior	1	0	[NH3+][C@H]1CONC1=O	N[C@H]1CONC1=O	mol16032	NC1CONC1=O
9.12	Datawarrior	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
6.78	Datawarrior	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.87	Datawarrior	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
10.9	Datawarrior	0	-1	Cc1cc(O)n[nH]1	Cc1cc([O-])n[nH]1,Cc1cc(O)n[n-]1	mol16033	Cc1cc(O)n[nH]1
6.38	Datawarrior	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
1.77	Datawarrior	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.59	Datawarrior	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.68	Datawarrior	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
1.07	Datawarrior	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
10.46	Datawarrior	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
-1.8	Datawarrior	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
8.23	Datawarrior	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
-0.1	Datawarrior	1	0	Oc1cncc[nH+]1,Oc1c[nH+]ccn1	Oc1cnccn1,[O-]c1c[nH+]ccn1	mol2143	Oc1cnccn1
9.17	Datawarrior	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
2.24	Datawarrior	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.15	Datawarrior	1	0	[NH2+]=C1CCCCC1	N=C1CCCCC1	mol966	N=C1CCCCC1
4.6	Datawarrior	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
10.67	Datawarrior	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.99	Datawarrior	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
5.81	Datawarrior	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
10.92	Datawarrior	1	0	C[C@@H]1CCC[NH2+]C1	C[C@@H]1CCCNC1	mol16034	CC1CCCNC1
6.15	Datawarrior	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
10.89	Datawarrior	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
5.98	Datawarrior	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
9.57	Datawarrior	1	0	CC1=[NH+]CCCC1	CC1=NCCCC1	mol16035	CC1=NCCCC1
10.98	Datawarrior	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
7.91	Datawarrior	1	0	CCC1=[NH+]CCC1	CCC1=NCCC1	mol16036	CCC1=NCCC1
10.96	Datawarrior	1	0	CC[NH+]1CCCC1	CCN1CCCC1	mol1776	CCN1CCCC1
8.57	Datawarrior	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
9.41	Datawarrior	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol3557	CCN1[C@@H](C)[C@@H]1C
10.08	Datawarrior	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.24	Datawarrior	1	0	C[C@H]1CCC[NH+]1C	C[C@H]1CCCN1C	mol3880	CC1CCCN1C
8.19	Datawarrior	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
7.01	Datawarrior	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
2.28	Datawarrior	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.77	Datawarrior	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
2.97	Datawarrior	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
3.25	Datawarrior	1	0	Ic1ccc[nH+]c1	Ic1cccnc1	mol3723	Ic1cccnc1
2.94	Datawarrior	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
0.72	Datawarrior	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
-0.44	Datawarrior	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
1.82	Datawarrior	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
0.9	Datawarrior	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
9.89	Datawarrior	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
-1.22	Datawarrior	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.43	Datawarrior	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
9.59	Datawarrior	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.54	Datawarrior	0	-1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	O=C([O-])[C@H]1CCN1	mol16037	O=C(O)C1CCN1
6.54	Datawarrior	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
9.28	Datawarrior	1	0	[NH3+][C@H]1CCC[C@@H]1O	N[C@H]1CCC[C@@H]1O	mol16038	N[C@H]1CCC[C@@H]1O
9.7	Datawarrior	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3275	N[C@@H]1CCC[C@@H]1O
11.12	Datawarrior	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
11.09	Datawarrior	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
4.04	Datawarrior	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
0.0	Datawarrior	1	0	Cc1c[nH+]oc1C	Cc1cnoc1C	mol3937	Cc1cnoc1C
7.66	Datawarrior	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
8.6	Datawarrior	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
5.01	Datawarrior	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
11.68	Datawarrior	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
0.75	Datawarrior	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
0.77	Datawarrior	1	0	O[n+]1ccccc1	[O-][n+]1ccccc1	mol16039	O[n+]1ccccc1
6.48	Datawarrior	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
5.84	Datawarrior	0	-1	O=C1COC(=O)N1	O=C1COC(=O)[N-]1,O=c1[cH-]oc(=O)[nH]1	mol16040	O=C1COC(=O)N1
1.82	Datawarrior	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
6.06	Datawarrior	0	-1	CNc1nnn[nH]1	CNc1nnn[n-]1	mol16041	CNc1nnn[nH]1
2.62	Datawarrior	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
8.54	Datawarrior	0	-1	NCc1nnn[nH]1	NCc1nnn[n-]1	mol16042	NCc1nnn[nH]1
5.19	Datawarrior	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
6.69	Datawarrior	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
4.23	Datawarrior	1	0	Cn1[nH+]ccc1N,Cn1nccc1[NH3+]	Cn1nccc1N	mol16043	Cn1nccc1N
5.52	Datawarrior	1	0	Cn1cc([NH3+])cn1,Cn1cc(N)c[nH+]1	Cn1cc(N)cn1	mol16044	Cn1cc(N)cn1
3.81	Datawarrior	1	0	Cn1ccc([NH3+])n1,Cn1ccc(N)[nH+]1	Cn1ccc(N)n1	mol16045	Cn1ccc(N)n1
2.39	Datawarrior	1	0	CCn1c[nH+]cn1,CCn1cnc[nH+]1	CCn1cncn1	mol16046	CCn1cncn1
3.55	Datawarrior	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
2.83	Datawarrior	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
3.14	Datawarrior	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
5.7	Datawarrior	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
4.8	Datawarrior	1	0	Nc1[nH]cc(O)[nH+]1,[NH3+]c1nc(O)c[nH]1	[NH3+]c1nc([O-])c[nH]1,Nc1nc(O)c[nH]1	mol16047	Nc1nc(O)c[nH]1
9.43	Datawarrior	0	-1	Cc1nc(O)n[nH]1	Cc1nc([O-])n[nH]1,Cc1nc(O)n[n-]1	mol16048	Cc1nc(O)n[nH]1