pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.41	IUPAC digitized pKa	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.46	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.46000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.40999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1