pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.77	AttenGpKa training set	0	-1	C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]	C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
1.36	AttenGpKa training set	2	1	C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O	C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
2.4	AttenGpKa training set	2	1	C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O	C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
13.0	AttenGpKa training set	-2	-3	C[C@H](N[C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-]	C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)O)C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O