93

Source:http://linkedlifedata.com/resource/chembl/compound/93

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C22H21IN6O3S/c1-31-18-10-14-17(11-19(18)32-2)26-22(27-20(14)24)29-7-5-28(6-8-29)21(30)13-3-4-16(25-12-33)15(23)9-13/h3-4,9-11H,5-8H2,1-2H3,(H2,24,26,27)
chemicalCompound:standardIn...	CZNDELGMGXKRTL-UHFFFAOYSA-N
chemicalCompound:canonicalS...	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccc(N=C=S)c(I)c4
chemicalCompound:molecularF...	C22 H21 I N6 O3 S
chemicalCompound:moleculeId	93
chemicalCompound:mwFreebase	576.41
chemicalCompound:alogp	3.429
chemicalCompound:hba	9
chemicalCompound:hbd	1
chemicalCompound:psa	138.26
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	4.981
chemicalCompound:acdLogD	4.927
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	576.41
chemicalCompound:acdMostBpk...	6.522
chemicalCompound:chemblId	CHEMBL447227
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:100093
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:334989, activity:334990