pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	Baltruschat ChEMBL	1	0	Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2	mol19998	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
8.9	Baltruschat ChEMBL	1	0	Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2	mol19998	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2