815490

Source:http://linkedlifedata.com/resource/chembl/compound/815490

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C36H32N6O8/c1-22-28(16-27(41(46)47)17-31(22)42(48)49)35(45)40-21-36(20-32(40)34(37)44)19-30(39-50-36)25-13-8-14-26(15-25)38-33(43)18-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-17,29,32H,18-21H2,1H3,(H2,37,44)(H,38,43)/t32-,36?/m1/s1
chemicalCompound:standardIn...	CXJSWAJWSJFGBK-NQUIPPIDSA-N
chemicalCompound:canonicalS...	Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N2CC3(C[C@@H]2C(=O)N)CC(=NO3)c4cccc(NC(=O)CC(c5ccccc5)c6ccccc6)c4
chemicalCompound:molecularF...	C36H32N6O8
chemicalCompound:moleculeId	815490
chemicalCompound:mwFreebase	676.675
chemicalCompound:alogp	4.263
chemicalCompound:hba	9
chemicalCompound:hbd	2
chemicalCompound:psa	205.73
chemicalCompound:rtb	10
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdLogP	5.121
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	676.675
chemicalCompound:chemblId	CHEMBL1391606
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:915490
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:3962178, activity:4125419, activity:4399149, activity:4489066, activity:5611934, activity:5823321, activity:6709906, activity:7134586, activity:7157955, activity:7206376