pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.90000009536743	QSARToolbox	0	-1	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,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	mol35171	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