pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	Datawarrior	0	-1	O=C1CN(C(=O)c2ccccc2)C(=S)N1	O=C1CN(C(=O)c2ccccc2)C(=S)[N-]1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
-6.6	Datawarrior	2	1	O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1,[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]	O=C(c1ccccc1)N1CC(=[OH+])NC1=S,O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
-6.5999999	OCHEM	2	1	O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1,[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]	O=C(c1ccccc1)N1CC(=[OH+])NC1=S,O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1