pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.45	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.26	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.29	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12