pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.69	AttenGpKa training set	0	-1	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
3.74000000953674	QSARToolbox	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
3.74	AttenGpKa training set	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O