pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.29	IUPAC digitized pKa	1	0	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.06	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.09	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.09000015258789	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0600004196167	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12