4542

Source:http://linkedlifedata.com/resource/chembl/compound/4542

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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/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
chemicalCompound:standardIn...	IWALGNIFYOBRKC-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)O
chemicalCompound:molecularF...	C17 H20 N4 O5 S
chemicalCompound:moleculeId	4542
chemicalCompound:mwFreebase	392.43
chemicalCompound:alogp	2.419
chemicalCompound:hba	6
chemicalCompound:hbd	2
chemicalCompound:psa	132.04
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-1.59
chemicalCompound:acdLogP	0.953
chemicalCompound:acdLogD	-2.741
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	392.43
chemicalCompound:acdMostBpk...	0.253
chemicalCompound:chemblId	CHEMBL418333
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:104542
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:174604, activity:174605, activity:174606, activity:174607, activity:401967, activity:401968, activity:401969, activity:401970, activity:589052, activity:589053, activity:589054, activity:589055, activity:589056, activity:830072, activity:830073, activity:830074, activity:830075, activity:830076, activity:830077, activity:854811, activity:854812, activity:854813, activity:885529, activity:885530, activity:1279562, activity:1279563, activity:1279564, activity:1609967, activity:1742422, activity:1742970, activity:1742974, activity:1742976, activity:1742979, activity:1743102, activity:3491110, activity:3689949, activity:3693349, activity:3705832, activity:3926023, activity:3986614, activity:3988003, activity:4133741, activity:4278470, activity:4328867, activity:4548793, activity:4562099, activity:4815430, activity:4816008, activity:4820928, activity:4869246, activity:4966331, activity:5344673, activity:5345694, activity:5624620, activity:5756381, activity:6000338, activity:6014507, activity:6017800, activity:6029964, activity:6054679, activity:6831522, activity:6832352, activity:6861898, activity:7445278, activity:7451686, activity:7506300