pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.15	Datawarrior	0	-1	S=C1NC(=S)[C@H](c2ccccc2)N1	S=C1[N-][C@@H](c2ccccc2)C(=S)N1,S=C1[N-]C(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
8.1499996	OCHEM	0	-1	S=C1NC(=S)[C@H](c2ccccc2)N1	S=C1[N-][C@@H](c2ccccc2)C(=S)N1,S=C1[N-]C(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
-3.16	Datawarrior	1	0	S=C1NC(=[SH+])[C@H](c2ccccc2)N1,S=C1NC(=[SH+])N[C@H]1c1ccccc1	S=C1NC(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
-3.1600001	OCHEM	1	0	S=C1NC(=[SH+])[C@H](c2ccccc2)N1,S=C1NC(=[SH+])N[C@H]1c1ccccc1	S=C1NC(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1