|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H
|
|
chemicalCompound:standardIn... |
BBXXJKHZFAFARR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccccc1Nc2cc(Cl)c3nonc3c2[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C12H7ClN4O4
|
|
chemicalCompound:moleculeId |
743751
|
|
chemicalCompound:mwFreebase |
306.661
|
|
chemicalCompound:alogp |
3.266
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
117
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
9.059
|
|
chemicalCompound:acdLogP |
3.682
|
|
chemicalCompound:acdLogD |
3.674
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
306.661
|
|
chemicalCompound:chemblId |
CHEMBL1319867
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:3825739,
activity:4072254,
activity:4104989,
activity:4198309,
activity:4292818,
activity:4324763,
activity:4397553,
activity:4433298,
activity:4456296,
activity:4564811,
activity:4603600,
activity:4700086,
activity:4781780,
activity:4922954,
activity:4970650,
activity:5329993,
activity:5385153,
activity:5422013,
activity:5536032,
activity:5541207,
activity:5564139,
activity:5572143,
activity:5777788,
activity:5863970,
activity:5909314,
activity:5976886,
activity:6430068,
activity:6466156,
activity:6547620,
activity:6594574,
activity:6654359,
activity:6757245,
activity:6757729,
activity:6769360,
activity:6831239,
activity:6851461,
activity:6988992,
activity:7042089,
activity:7071137,
activity:7185574,
activity:7202457,
activity:7233434,
activity:7246174,
activity:7287702,
activity:7338197,
activity:7461675,
activity:7513369,
activity:7554619,
activity:7557091,
activity:9800134,
activity:9996068,
activity:10267678,
activity:10439369,
activity:10442185
|
