97830

Source:http://linkedlifedata.com/resource/chembl/compound/97830

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C14H18Cl2N2O3/c1-18-5-3-8(4-6-18)17-14(20)11-12(19)9(15)7-10(16)13(11)21-2/h7-8,19H,3-6H2,1-2H3,(H,17,20)
chemicalCompound:standardIn...	YMBGKAXKRLPYSY-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC2CCN(C)CC2
chemicalCompound:molecularF...	C14 H18 Cl2 N2 O3
chemicalCompound:moleculeId	97830
chemicalCompound:mwFreebase	333.21
chemicalCompound:alogp	2.219
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	61.8
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	5.928
chemicalCompound:acdLogP	2.733
chemicalCompound:acdLogD	0.529
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	333.21
chemicalCompound:acdMostBpk...	8.591
chemicalCompound:chemblId	CHEMBL59860
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:197830
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:271916, activity:271917, activity:271918, activity:271919