pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98	AttenGpKa training set	2	1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	mol30349	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1