pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.41	IUPAC digitized pKa	1	0	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.21	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.23	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.22999954223633	QSARToolbox	2	1	CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.21000003814697	QSARToolbox	2	1	CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12