pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	AttenGpKa training set	0	-1	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
7.2	AttenGpKa training set	-1	-2	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O