pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.99	SAMPL8	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	SAMPL8-1	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
4.5	SAMPL8	0	-1	CS(=O)(=O)c1ccc(CCC(=O)O)cc1	CS(=O)(=O)c1ccc(CCC(=O)[O-])cc1	SAMPL8-2	CS(=O)(=O)c1ccc(CCC(=O)O)cc1
4.0	SAMPL8	0	-1	[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	SAMPL8-3	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
5.77	SAMPL8	0	-1	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)O,Br.Cc1sc([NH2+]c2ccc(C#N)c(Cl)c2)nc1C(=O)[O-],Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)[nH+]c1C(=O)[O-]	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)[O-]	SAMPL8-4	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)O
4.23	SAMPL8	1	0	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl.[Na+],O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]	SAMPL8-5	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
4.17	SAMPL8	0	-1	Cc1ccc(Cl)cc1[NH2+]Cc1ccc(C(=O)[O-])s1,Cc1ccc(Cl)cc1NCc1ccc(C(=O)O)s1	Cc1ccc(Cl)cc1NCc1ccc(C(=O)[O-])s1	SAMPL8-6	Cc1ccc(Cl)cc1NCc1ccc(C(=O)O)s1
6.63	SAMPL8	1	0	[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCOCC1,Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1	SAMPL8-7	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1
2.78	SAMPL8	1	0	COC(=O)c1cn2cccc(C(F)(F)F)c2[nH+]1	COC(=O)c1cn2cccc(C(F)(F)F)c2n1	SAMPL8-8	COC(=O)c1cn2cccc(C(F)(F)F)c2n1
6.08	SAMPL8	1	0	[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCCCC1,Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCCCC1	Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1	SAMPL8-9	Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1
7.71	SAMPL8	1	0	CS(=O)(=O)c1cccc(-c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cc2)c1.Cl	CS(=O)(=O)c1cccc(-c2ccc(CNCc3c(F)cccc3Cl)cc2)c1.Cl	SAMPL8-10	CS(=O)(=O)c1cccc(-c2ccc(CNCc3c(F)cccc3Cl)cc2)c1.Cl
6.98	SAMPL8	1	0	Cc1ccc(Cc2cnc(N)nc2[NH+]2CCOCC2)cc1,Cc1ccc(Cc2c[nH+]c(N)nc2N2CCOCC2)cc1,Cc1ccc(Cc2cnc([NH3+])nc2N2CCOCC2)cc1,Cc1ccc(Cc2cnc(N)[nH+]c2N2CCOCC2)cc1	Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1	SAMPL8-12	Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1
7.27	SAMPL8	1	0	Cc1cc(Cc2cnc(N)nc2[NH3+])cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(C(C)(C)C)c1[O-].Cl	Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2cnc(N)nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl	SAMPL8-14	Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl
2.54	SAMPL8	1	0	Cc1ccccc1[NH2+]c1nc(Cl)nc2ccccc12,Cc1ccccc1Nc1nc(Cl)[nH+]c2ccccc12,Cc1ccccc1Nc1[nH+]c(Cl)nc2ccccc12	Cc1ccccc1Nc1nc(Cl)nc2ccccc12	SAMPL8-15	Cc1ccccc1Nc1nc(Cl)nc2ccccc12
5.1	SAMPL8	1	0	CC(C)(C)OC(=O)NCc1[nH]c2ccccc2[nH+]1	CC(C)(C)OC(=O)NCc1nc2ccccc2[nH]1	SAMPL8-16	CC(C)(C)OC(=O)NCc1nc2ccccc2[nH]1
6.58	SAMPL8	1	0	Nc1[nH+]c2ccc(Br)cc2n1CC1(CO)CCOCC1,[NH3+]c1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	SAMPL8-17	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1
2.72	SAMPL8	1	0	COc1ccc(Nc2[nH+]c(Cl)nc3ccccc23)cc1OC,COc1ccc([NH2+]c2nc(Cl)nc3ccccc23)cc1OC,COc1ccc(Nc2nc(Cl)[nH+]c3ccccc23)cc1OC	COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC	SAMPL8-18	COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC
4.93	SAMPL8	1	0	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)[nH+]c2=O)cn1,COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)c[nH+]1,COc1ncc(Cc2c[nH]c(SCc3[nH+]c4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1
6.99	SAMPL8	0	-1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[n-]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1
2.44	SAMPL8	1	0	Nc1[nH+][nH]c2nc(-c3ccccc3)c(Cl)cc12,[NH3+]c1n[nH]c2nc(-c3ccccc3)c(Cl)cc12,Nc1n[nH]c2[nH+]c(-c3ccccc3)c(Cl)cc12	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12	SAMPL8-20	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12
11.44	SAMPL8	0	-1	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12	Nc1n[n-]c2nc(-c3ccccc3)c(Cl)cc12	SAMPL8-20	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12
5.38	SAMPL8	1	0	COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1O,COc1cc(Cc2c(N)nc([NH3+])nc2OC)cc(OC)c1O,COc1cc(Cc2c(OC)nc(N)[nH+]c2[NH3+])cc(OC)c1[O-],COc1cc(Cc2c(N)[nH+]c(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c([NH3+])nc([NH3+])nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)[nH+]c2OC)cc(OC)c1O,COc1cc(Cc2c([NH3+])nc(N)nc2OC)cc(OC)c1O,COc1cc(Cc2c([NH3+])nc(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c(OC)nc([NH3+])[nH+]c2N)cc(OC)c1[O-],COc1cc(Cc2c(N)nc([NH3+])[nH+]c2OC)cc(OC)c1[O-]	COc1cc(Cc2c([NH3+])nc(N)nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1[O-],COc1cc(Cc2c(N)nc([NH3+])nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O	SAMPL8-21	COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O
2.57	SAMPL8	1	0	COc1cc2[nH+]c(Cl)nc(N)c2cc1OC,COc1cc2nc(Cl)nc([NH3+])c2cc1OC,COc1cc2nc(Cl)[nH+]c(N)c2cc1OC	COc1cc2nc(Cl)nc(N)c2cc1OC	SAMPL8-22	COc1cc2nc(Cl)nc(N)c2cc1OC
2.65	SAMPL8	1	0	Cc1[nH+]c2cc(O)ccc2s1	Cc1[nH+]c2cc([O-])ccc2s1,Cc1nc2cc(O)ccc2s1	SAMPL8-23	Cc1nc2cc(O)ccc2s1
9.02	SAMPL8	0	-1	Cc1[nH+]c2cc([O-])ccc2s1,Cc1nc2cc(O)ccc2s1	Cc1nc2cc([O-])ccc2s1	SAMPL8-23	Cc1nc2cc(O)ccc2s1