pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.16	IUPAC digitized pKa	1	0	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.96	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.99	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.98999977111816	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.96000003814697	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12