pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.3	AttenGpKa training set	1	0	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(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=[OH+])C(C)=C2CC)c(C)c1CCC(=O)O,CCC1=C(C)C(/C=C2\NC(=[OH+])C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	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(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	mol30154	CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O