pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.09999990463257	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC
1.70000004768372	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC