649562

Source:http://linkedlifedata.com/resource/chembl/compound/649562

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:674099
chemicalCompound:standardIn...	InChI=1S/C19H20IN3O.C2H2O4/c20-16-5-3-15(4-6-16)19(24)7-10-23(11-8-19)13-14-12-22-18-17(14)2-1-9-21-18;3-1(4)2(5)6/h1-6,9,12,24H,7-8,10-11,13H2,(H,21,22);(H,3,4)(H,5,6)
chemicalCompound:standardIn...	MNADEBJCMFYRHR-UHFFFAOYSA-N
chemicalCompound:canonicalS...	OC(=O)C(=O)O.OC1(CCN(Cc2c[nH]c3ncccc23)CC1)c4ccc(I)cc4
chemicalCompound:molecularF...	C21H22IN3O5
chemicalCompound:moleculeId	649562
chemicalCompound:mwFreebase	433.286
chemicalCompound:alogp	2.696
chemicalCompound:hba	3
chemicalCompound:hbd	2
chemicalCompound:psa	52.15
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.834
chemicalCompound:acdLogP	3.041
chemicalCompound:acdLogD	2.76
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	523.321
chemicalCompound:acdMostBpk...	6.975
chemicalCompound:chemblId	CHEMBL1172208
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:749562
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:3361309, activity:3361338, activity:3361736, activity:3361765, activity:3361794, activity:3361811