pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8599997	OCHEM	1	0	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	C[C@H]1CNC[C@H](C)N1	mol24500	CC1CNCC(C)N1
9.86	AttenGpKa training set	1	0	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	C[C@H]1CNC[C@H](C)N1	mol24500	CC1CNCC(C)N1
5.4	AttenGpKa training set	2	1	C[C@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	mol24500	CC1CNCC(C)N1