pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[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(=C\c2[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(=C\c2[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=N/C(=C\c2[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=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
5.3	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[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(=C\c2[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(=C\c2[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=N/C(=C\c2[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=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C