pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.72	Datawarrior	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
5.7199998	OCHEM	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
5.71999979019165	QSARToolbox	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2