pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.8	OCHEM	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
1.62000000476837	QSARToolbox	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
11.2399997711182	QSARToolbox	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
11.1	AttenGpKa training set	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O