pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.71	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.48	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
10.0	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.57	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.69	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
10.35	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
7.86999988555908	QSARToolbox	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1