804817

Source:http://linkedlifedata.com/resource/chembl/compound/804817

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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/C17H22N4OS/c1-3-21(4-2)15-9-7-14(8-10-15)12-19-20-17(23)18-13-16-6-5-11-22-16/h5-12H,3-4,13H2,1-2H3,(H2,18,20,23)
chemicalCompound:standardIn...	VJUNLCDAPXNXGM-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCN(CC)c1ccc(C=NN=C(S)NCc2occc2)cc1
chemicalCompound:molecularF...	C17H22N4OS
chemicalCompound:moleculeId	804817
chemicalCompound:mwFreebase	330.448
chemicalCompound:alogp	3.924
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	91.93
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	1
chemicalCompound:acdLogP	4.186
chemicalCompound:acdLogD	1.688
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	330.448
chemicalCompound:acdMostBpk...	11.749
chemicalCompound:chemblId	CHEMBL1380933
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:904817
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:3675245, activity:3702317, activity:3872340, activity:3939702, activity:3944962, activity:4021902, activity:4074190, activity:4121350, activity:4200618, activity:4325659, activity:4458124, activity:4513602, activity:4560860, activity:4746749, activity:4791843, activity:4801959, activity:5341539, activity:5358768, activity:5650040, activity:5731394, activity:5828169, activity:5924059, activity:6450231, activity:6561666, activity:6846933, activity:7171341, activity:7284249, activity:7331195, activity:7426362, activity:7527673