pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.88	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.84	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.92	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
9.97	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N