42518

Source:http://linkedlifedata.com/resource/chembl/compound/42518

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:42518_Benodaine_OTHER, synonym:42518_Benzodioxane_OTHER, synonym:42518_Piperoxan_OTHER
chemicalCompound:standardIn...	InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12/h2-3,6-7,12H,1,4-5,8-11H2
chemicalCompound:standardIn...	LYKMMUBOEFYJQG-UHFFFAOYSA-N
chemicalCompound:canonicalS...	C(C1COc2ccccc2O1)N3CCCCC3
chemicalCompound:molecularF...	C14 H19 N O2
chemicalCompound:moleculeId	42518
chemicalCompound:mwFreebase	233.306
chemicalCompound:alogp	2.7
chemicalCompound:hba	3
chemicalCompound:hbd	0
chemicalCompound:psa	21.7
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.249
chemicalCompound:acdLogD	2.035
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	233.306
chemicalCompound:acdMostBpk...	8.593
chemicalCompound:chemblId	CHEMBL31836
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:142518
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	PIPEROXAN
chemicalCompound:activity	activity:126675, activity:126676, activity:180115, activity:180116, activity:180117, activity:180118, activity:180119, activity:180120, activity:180121, activity:180122, activity:180123, activity:187962, activity:321031, activity:321032, activity:321033, activity:389662, activity:389663, activity:514684, activity:628977, activity:628978, activity:628979, activity:628980, activity:628981, activity:628982, activity:921049, activity:921050, activity:921051, activity:6571929, activity:10302129