pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	AttenGpKa training set	1	0	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.33	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
1.89999997615814	QSARToolbox	3	2	CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1	CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
1.9	AttenGpKa training set	3	2	CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1	CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1