pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.65000009536743	QSARToolbox	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.8	AttenGpKa training set	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1