|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H18NOS.ClH/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;/h3-11H2;1H/q+1;/p-1
|
|
chemicalCompound:standardIn... |
MKJUTNCLGUGDSM-UHFFFAOYSA-M
|
|
chemicalCompound:canonicalS... |
[Cl-].O=C1CCCN1CC#CC[S+]2CCCC2
|
|
chemicalCompound:molecularF... |
C12H18ClNOS
|
|
chemicalCompound:moleculeId |
553776
|
|
chemicalCompound:mwFreebase |
224.342
|
|
chemicalCompound:alogp |
1.602
|
|
chemicalCompound:hba |
0
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
23.01
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
259.795
|
|
chemicalCompound:chemblId |
CHEMBL553214
|
|
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:907138,
activity:907139,
activity:907140,
activity:907141,
activity:907142,
activity:907143,
activity:907144,
activity:907145,
activity:907146,
activity:907147,
activity:907148,
activity:907149,
activity:907150,
activity:907151,
activity:907152,
activity:907153
|
