pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.79999995231628	QSARToolbox	1	0	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	mol34013	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC