pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.6	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.56	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.17	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.60000038146973	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.23999977111816	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.63000011444092	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.63	AttenGpKa training set	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1