pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	QSARToolbox	1	0	CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N	CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N
4.28999996185303	QSARToolbox	1	0	CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N	CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N