pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	IUPAC digitized pKa	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.16	IUPAC digitized pKa	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
8.9	OCHEM	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
8.82	OCHEM	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.25	QSARToolbox	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.33	AttenGpKa training set	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2