pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.525	OCHEM	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.5100002288818	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8800001144409	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
2.92	OCHEM	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3.4	OCHEM	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
2.88000011444092	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3.2	AttenGpKa training set	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1