pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.25	Datawarrior	0	-1	C=CCC1([C@H]2C=CCCC2)C(=O)NC(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
12.16	Datawarrior	-1	-2	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
12.1599998474121	QSARToolbox	-1	-2	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O