464477

Source:http://linkedlifedata.com/resource/chembl/compound/464477

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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/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1
chemicalCompound:standardIn...	BDQNCUODBJZKIY-NUPPOKJBSA-N
chemicalCompound:canonicalS...	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C
chemicalCompound:molecularF...	C22H30O6
chemicalCompound:moleculeId	464477
chemicalCompound:mwFreebase	390.47
chemicalCompound:alogp	1.6
chemicalCompound:hba	6
chemicalCompound:hbd	1
chemicalCompound:psa	82.06
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	12.634
chemicalCompound:acdLogP	2.897
chemicalCompound:acdLogD	2.897
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	390.47
chemicalCompound:chemblId	CHEMBL517757
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:564477
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	NEOQUASSIN
chemicalCompound:activity	activity:2427788, activity:2427799, activity:2427810