pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.52	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
7.51999998092651	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
7.90999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1