pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	AttenGpKa training set	1	0	CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	mol30137	CC(=O)NC(CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O