|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)16(10-13-5-7-14(8-6-13)21(24)25)18(22)20(12)11-15-4-3-9-27-15/h3-10H,11H2,1-2H3/b16-10-
|
|
chemicalCompound:standardIn... |
OKPRCZZOBQAZOL-YBEGLDIGSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)C1=C(C)N(Cc2occc2)C(=O)/C/1=C\c3ccc(cc3)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C19H16N2O6
|
|
chemicalCompound:moleculeId |
924871
|
|
chemicalCompound:mwFreebase |
368.34
|
|
chemicalCompound:alogp |
2.349
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
105.57
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.039
|
|
chemicalCompound:acdLogD |
3.039
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
368.34
|
|
chemicalCompound:chemblId |
CHEMBL1500987
|
|
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:3636940,
activity:3724371,
activity:3757860,
activity:3867598,
activity:3946331,
activity:4023727,
activity:4079102,
activity:4134862,
activity:4214544,
activity:4296027,
activity:4329542,
activity:4379850,
activity:4509981,
activity:4551007,
activity:4581815,
activity:4597266,
activity:4825324,
activity:5351979,
activity:5563998,
activity:5653655,
activity:5710218,
activity:5791125,
activity:6446447,
activity:6785698,
activity:6835677,
activity:6954451,
activity:6960679,
activity:7041059,
activity:7057741,
activity:7122122,
activity:7215984,
activity:7256492,
activity:7361607,
activity:7465664,
activity:9795706,
activity:9812377,
activity:9991722,
activity:10050258,
activity:10431014,
activity:10437771,
activity:10581726
|
