pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
4.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C