pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21	IUPAC digitized pKa	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.26	Datawarrior	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.2600002	OCHEM	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.21000003814697	QSARToolbox	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C