pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
9.3000002	OCHEM	1	0	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.5	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.35	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.42	Datawarrior	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1