pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	AttenGpKa training set	2	1	COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1	COc1cc(N[C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1	mol30341	COc1cc(NC(C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1