pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	OCHEM	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
11.0	AttenGpKa training set	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
5.0	AttenGpKa training set	2	1	Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c(O)c2c1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1