pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	Datawarrior	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
9.8000002	OCHEM	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
9.7	AttenGpKa training set	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.94	Datawarrior	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.9400001	OCHEM	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.94000005722046	QSARToolbox	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
5.04	AttenGpKa training set	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O