pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.64000010490417	QSARToolbox	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.595	AttenGpKa training set	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
1.89999997615814	QSARToolbox	1	0	CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
1.73	AttenGpKa training set	1	0	CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
11.3400001525879	QSARToolbox	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
10.92	AttenGpKa training set	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O