pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	IUPAC digitized pKa	1	0	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.79	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78000020980835	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12