pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	Datawarrior	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
8.3999996	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
8.39999961853027	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1