pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Hunt	0	-1	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[n-]1	mol643	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1
3.1	Hunt	2	1	[O-][S@@+](Cc1cccc[nH+]1)c1[nH]c2ccccc2[nH+]1	[O-][S@@+](Cc1cccc[nH+]1)c1nc2ccccc2[nH]1,[O-][S@@+](Cc1ccccn1)c1[nH]c2ccccc2[nH+]1	mol643	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1