pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.35	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.17	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.19	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.12	Datawarrior	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.1899995803833	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.17000007629395	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12