468554

Source:http://linkedlifedata.com/resource/chembl/compound/468554

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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/C11H16N2O3/c14-7-9-11(16)10(15)6-13(9)5-8-1-3-12-4-2-8/h1-4,9-11,14-16H,5-7H2/t9-,10+,11-/m1/s1
chemicalCompound:standardIn...	RUOOJHJSHXRXAF-OUAUKWLOSA-N
chemicalCompound:canonicalS...	OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2ccncc2
chemicalCompound:molecularF...	C11H16N2O3
chemicalCompound:moleculeId	468554
chemicalCompound:mwFreebase	224.256
chemicalCompound:alogp	-0.961
chemicalCompound:hba	5
chemicalCompound:hbd	3
chemicalCompound:psa	76.82
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.986
chemicalCompound:acdLogP	-0.036
chemicalCompound:acdLogD	-0.072
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	224.256
chemicalCompound:acdMostBpk...	6.002
chemicalCompound:chemblId	CHEMBL449677
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:568554
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:2452924, activity:3485457, activity:3485610, activity:3485665, activity:3487586