pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1,Cc1nc2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol17299	Cc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1