pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.25	Datawarrior	0	-1	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	C[N-]C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
6.12	Datawarrior	1	0	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C