6918391
  -OEChem-09122300303D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.1243   -0.8292   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580    0.4430    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6965   -0.2462    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7015    0.8866    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.9407   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.4940   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.5541   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.6082    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.3450   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2012    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.6815    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.1910    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5289   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.7189    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5877   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2011    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.5125    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.7414    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.2236   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.8207   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.2889    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -2.3160   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.3255   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.1150   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.1082   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.4847   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.4231   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9785    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4825    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    2.6812    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.8538    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.8215    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.5286    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.3583   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.5074   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -2.0806    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.6755    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.9087   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.5955   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OPFTUNCRGUEPRZ-QLFBSQMISA-N/SDF?record_type=3d

> <SMILES>
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/s1

> <INCHI_KEY>
OPFTUNCRGUEPRZ-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.961616400470042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

> <JCHEM_LOGP>
4.736980978333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.2262

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
β-elemene

> <JCHEM_VEBER_RULE>
1

$$$$