545649

Source:http://linkedlifedata.com/resource/chembl/compound/545649

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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:668364
chemicalCompound:standardIn...	InChI=1S/C14H20N4OS.ClH/c1-2-3-4-7-10-19-12-9-6-5-8-11(12)13-17-18-14(16-15)20-13;/h5-6,8-9H,2-4,7,10,15H2,1H3,(H,16,18);1H
chemicalCompound:standardIn...	YNXMKFPNWRFLAY-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.CCCCCCOc1ccccc1c2nnc(NN)s2
chemicalCompound:molecularF...	C14H21ClN4OS
chemicalCompound:moleculeId	545649
chemicalCompound:mwFreebase	292.4
chemicalCompound:alogp	3.092
chemicalCompound:hba	5
chemicalCompound:hbd	2
chemicalCompound:psa	101.3
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	4.809
chemicalCompound:acdLogD	4.808
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	328.861
chemicalCompound:acdMostBpk...	2.69
chemicalCompound:chemblId	CHEMBL552620
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:645649
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:117824, activity:117825, activity:117826, activity:117827, activity:729568