pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	IUPAC digitized pKa	1	0	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
9.3000002	OCHEM	1	0	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.05	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.0	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.02	Datawarrior	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.05000019073486	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1