pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.9499998	OCHEM	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol29971	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
9.95	AttenGpKa training set	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol29971	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C