pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.96	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol15435	CC(C=C(c1cccs1)c1cccs1)N1CCCCCC1
7.96000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol15435	CC(C=C(c1cccs1)c1cccs1)N1CCCCCC1