|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
|
|
chemicalCompound:standardIn... |
KYPOHTVBFVELTG-OWOJBTEDSA-N
|
|
chemicalCompound:canonicalS... |
N#C\C=C\C#N
|
|
chemicalCompound:molecularF... |
C4H2N2
|
|
chemicalCompound:moleculeId |
875717
|
|
chemicalCompound:mwFreebase |
78.0721
|
|
chemicalCompound:alogp |
0.537
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
47.58
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.204
|
|
chemicalCompound:acdLogD |
-0.204
|
|
chemicalCompound:fullMwt |
78.0721
|
|
chemicalCompound:chemblId |
CHEMBL1451833
|
|
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:3607787,
activity:3658035,
activity:3698443,
activity:3773565,
activity:3774800,
activity:3778907,
activity:3894596,
activity:3902853,
activity:3904005,
activity:3919712,
activity:3942347,
activity:3951346,
activity:4090046,
activity:4106385,
activity:4173607,
activity:4260131,
activity:4291463,
activity:4667393,
activity:4674449,
activity:4717859,
activity:4749361,
activity:4872663,
activity:4872879,
activity:4896417,
activity:4901605,
activity:4902084,
activity:4976503,
activity:4980660,
activity:5003551,
activity:5019605,
activity:5069007,
activity:5883262,
activity:6445264,
activity:6502541,
activity:6633748,
activity:6739203,
activity:6750486,
activity:7047050,
activity:7059221,
activity:7224255
|
