pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.19	OCHEM	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
9.2	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
9.15	AttenGpKa training set	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2