pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.95	AttenGpKa training set	2	1	COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2[nH+]cccc2c1	COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1	mol30347	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1