pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.15	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	mol8409	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
9.06999969482422	QSARToolbox	1	0	COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	mol8409	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2