pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.70000004768372	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
1.29999995231628	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C