pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.53	SAMPL6	0	-1	O=C1NCCCc2c1oc1ccc(O)cc21	O=C1NCCCc2c1oc1ccc([O-])cc21	SM01	O=C1NCCCc2c1oc1ccc(O)cc21
5.03	SAMPL6	1	0	FC(F)(F)c1cccc(Nc2nc[nH+]c3ccccc23)c1,FC(F)(F)c1cccc(Nc2[nH+]cnc3ccccc23)c1,FC(F)(F)c1cccc([NH2+]c2ncnc3ccccc23)c1	FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1	SM02	FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1
7.02	SAMPL6	0	-1	O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1	""	SM03	O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
6.02	SAMPL6	1	0	Clc1ccc(C[NH2+]c2ncnc3ccccc23)cc1,Clc1ccc(CNc2nc[nH+]c3ccccc23)cc1,Clc1ccc(CNc2[nH+]cnc3ccccc23)cc1	Clc1ccc(CNc2ncnc3ccccc23)cc1	SM04	Clc1ccc(CNc2ncnc3ccccc23)cc1
4.59	SAMPL6	1	0	O=C(Nc1ccccc1[NH+]1CCCCC1)c1ccc(Cl)o1	O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1	SM05	O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1
3.03	SAMPL6	1	0	O=C(Nc1cccc2ccc[nH+]c12)c1cncc(Br)c1,O=C(Nc1cccc2cccnc12)c1c[nH+]cc(Br)c1	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1	SM06	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
11.74	SAMPL6	0	-1	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1	""	SM06	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
6.08	SAMPL6	1	0	c1ccc(CNc2[nH+]cnc3ccccc23)cc1,c1ccc(CNc2nc[nH+]c3ccccc23)cc1,c1ccc(C[NH2+]c2ncnc3ccccc23)cc1	c1ccc(CNc2ncnc3ccccc23)cc1	SM07	c1ccc(CNc2ncnc3ccccc23)cc1
4.22	SAMPL6	0	-1	Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1	Cc1ccc2[n-]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1,Cc1ccc2[nH]c(=O)c(CC(=O)[O-])c(-c3ccccc3)c2c1	SM08	Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1
5.37	SAMPL6	1	0	COc1cccc([NH2+]c2ncnc3ccccc23)c1.Cl,COc1cccc(Nc2[nH+]cnc3ccccc23)c1.Cl,COc1cccc(Nc2nc[nH+]c3ccccc23)c1.Cl	COc1cccc(Nc2ncnc3ccccc23)c1.Cl	SM09	COc1cccc(Nc2ncnc3ccccc23)c1.Cl
9.02	SAMPL6	0	-1	O=C(CNC(=O)c1ccccc1)Nc1nc2ccccc2s1	""	SM10	O=C(CNC(=O)c1ccccc1)Nc1nc2ccccc2s1
3.89	SAMPL6	1	0	Nc1nc[nH+]c2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1,Nc1[nH+]cnc2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	SM11	Nc1ncnc2c1cnn2-c1ccccc1
5.28	SAMPL6	1	0	Cl.Clc1cccc([NH2+]c2ncnc3ccccc23)c1,Cl.Clc1cccc(Nc2nc[nH+]c3ccccc23)c1,Cl.Clc1cccc(Nc2[nH+]cnc3ccccc23)c1	Cl.Clc1cccc(Nc2ncnc3ccccc23)c1	SM12	Cl.Clc1cccc(Nc2ncnc3ccccc23)c1
5.77	SAMPL6	1	0	COc1cc2[nH+]cnc(Nc3cccc(C)c3)c2cc1OC,COc1cc2ncnc([NH2+]c3cccc(C)c3)c2cc1OC,COc1cc2nc[nH+]c(Nc3cccc(C)c3)c2cc1OC	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC	SM13	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC
2.58	SAMPL6	2	1	[NH3+]c1ccc2c(c1)[nH+]cn2-c1ccccc1	[NH3+]c1ccc2c(c1)ncn2-c1ccccc1,Nc1ccc2c(c1)[nH+]cn2-c1ccccc1	SM14	Nc1ccc2c(c1)ncn2-c1ccccc1
5.3	SAMPL6	1	0	[NH3+]c1ccc2c(c1)ncn2-c1ccccc1,Nc1ccc2c(c1)[nH+]cn2-c1ccccc1	Nc1ccc2c(c1)ncn2-c1ccccc1	SM14	Nc1ccc2c(c1)ncn2-c1ccccc1
4.7	SAMPL6	1	0	Oc1ccc(-n2c[nH+]c3ccccc32)cc1	Oc1ccc(-n2cnc3ccccc32)cc1,[O-]c1ccc(-n2c[nH+]c3ccccc32)cc1	SM15	Oc1ccc(-n2cnc3ccccc32)cc1
8.94	SAMPL6	0	-1	Oc1ccc(-n2cnc3ccccc32)cc1,[O-]c1ccc(-n2c[nH+]c3ccccc32)cc1	[O-]c1ccc(-n2cnc3ccccc32)cc1	SM15	Oc1ccc(-n2cnc3ccccc32)cc1
5.37	SAMPL6	1	0	O=C(Nc1cc[nH+]cc1)c1c(Cl)cccc1Cl	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl	SM16	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
10.65	SAMPL6	0	-1	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl	""	SM16	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
3.16	SAMPL6	1	0	c1ccc(CSc2n[nH+]c(-c3ccncc3)o2)cc1,c1ccc(CSc2[nH+]nc(-c3ccncc3)o2)cc1,c1ccc(CSc2nnc(-c3cc[nH+]cc3)o2)cc1	c1ccc(CSc2nnc(-c3ccncc3)o2)cc1	SM17	c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
2.15	SAMPL6	1	0	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1[nH+]cc(Cc2ccc(F)c(F)c2)s1,O=C(CCc1[nH]c(=O)c2ccccc2[nH+]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
9.58	SAMPL6	0	-1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
11.02	SAMPL6	-1	-2	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	""	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
9.56	SAMPL6	0	-1	CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1	""	SM19	CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
5.7	SAMPL6	0	-1	O=C1NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1	""	SM20	O=C1NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1
4.1	SAMPL6	1	0	Fc1c[nH+]c(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc([NH2+]c2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)nc1[NH2+]c1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)[nH+]c1Nc1cccc(Br)c1	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1	SM21	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1
2.4	SAMPL6	1	0	Oc1c(I)cc(I)c2ccc[nH+]c12	Oc1c(I)cc(I)c2cccnc12,[O-]c1c(I)cc(I)c2ccc[nH+]c12	SM22	Oc1c(I)cc(I)c2cccnc12
7.43	SAMPL6	0	-1	Oc1c(I)cc(I)c2cccnc12,[O-]c1c(I)cc(I)c2ccc[nH+]c12	[O-]c1c(I)cc(I)c2cccnc12	SM22	Oc1c(I)cc(I)c2cccnc12
5.45	SAMPL6	1	0	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)[nH+]2)cc1,CCOC(=O)c1ccc(Nc2cc(C)nc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1,CCOC(=O)c1ccc(Nc2cc(C)[nH+]c(Nc3ccc(C(=O)OCC)cc3)n2)cc1,CCOC(=O)c1ccc(Nc2nc(C)cc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1	SM23	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
2.6	SAMPL6	1	0	COc1ccc(-c2oc3ncnc([NH2+]CCO)c3c2-c2ccc(OC)cc2)cc1,COc1ccc(-c2oc3nc[nH+]c(NCCO)c3c2-c2ccc(OC)cc2)cc1,COc1ccc(-c2oc3[nH+]cnc(NCCO)c3c2-c2ccc(OC)cc2)cc1	COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1	SM24	COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1