pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6750002	OCHEM	1	0	C[C@@H]1C(=[NH+]O)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C,C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=[OH+])[C@H](C)[C@@H]1CC[C@@]23C,C[C@@H]1C(=NO)C[C@H]2[NH+]=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C	C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C	mol32687	CC1C(=O)OC2C1CCC1(C)C3CC(=NO)C(C)C21OC(c1ccccc1)=N3