pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/[O-])cc2)cc1,[O-]/N=C/c1cc[n+](C[CH-][n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-][CH-][n+]2ccc(/C=N/O)cc2)cc1	mol31642	O/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1