Mrv1652304272019022D          

 20 23  0  0  0  0            999 V2000
   -0.4815   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7112    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8546    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 19  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
 16  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
 15  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
 17  8  1  6  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005842

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HNDHDMOSWUAEAW-VMXHOPILSA-N

> <FORMULA>
C19H26O

> <MOLECULAR_WEIGHT>
270.416

> <EXACT_MASS>
270.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34654695108139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.234312708

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08113439464614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81744686002617

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
84.03089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005842

> <GENERIC_NAME>
Androstadienoned

$$$$