706036

Source:http://linkedlifedata.com/resource/chembl/compound/706036

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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:21802
chemicalCompound:standardIn...	InChI=1S/C17H17NO3.BrH/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12;/h2-3,6,8,13,19-21H,4-5,7H2,1H3;1H/t13-;/m1./s1
chemicalCompound:standardIn...	SJXJEAQVHBGSDL-BTQNPOSSSA-N
chemicalCompound:canonicalS...	Br.CN1CCc2cc(O)cc3c2[C@H]1Cc4ccc(O)c(O)c34
chemicalCompound:molecularF...	C17H18BrNO3
chemicalCompound:moleculeId	706036
chemicalCompound:mwFreebase	283.322
chemicalCompound:alogp	2.874
chemicalCompound:hba	4
chemicalCompound:hbd	3
chemicalCompound:psa	63.93
chemicalCompound:rtb	0
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.281
chemicalCompound:acdLogP	1.065
chemicalCompound:acdLogD	0.933
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	364.234
chemicalCompound:acdMostBpk...	6.888
chemicalCompound:chemblId	CHEMBL1257041
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:806036
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:3481268, activity:3484650, activity:3484736, activity:3484817, activity:3484881, activity:3484969, activity:3485755, activity:3635968, activity:3644567, activity:3672272, activity:3695158, activity:3706166, activity:3779128, activity:3789953, activity:3897144, activity:3946756, activity:3988042, activity:4032253, activity:4084706, activity:4144019, activity:4278500, activity:4307012, activity:4356647, activity:4358314, activity:4402441, activity:4513821, activity:4523358, activity:4535813, activity:4538180, activity:4609075, activity:4771993, activity:4896815, activity:4966357, activity:5021691, activity:5061267, activity:5371427, activity:5504477, activity:5572055, activity:5681798, activity:5775340, activity:5857526, activity:5876731, activity:6566045, activity:6765650, activity:6779163, activity:6794910, activity:6803671, activity:6855975, activity:6872513, activity:6938682, activity:6973084, activity:7008871, activity:7047694, activity:7070553, activity:7348374, activity:7459984, activity:7468502, activity:7539440