14896
  -OEChem-11281915253D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.1188    0.3259   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.1903    0.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232    0.5574    0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594   -0.8001    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.6347   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.4529    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.8920   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.8484   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.8037    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    1.5288    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.8655   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.4229    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.4106    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.7246    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.5257   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.7092   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.8092   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.4891    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.6350   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4490   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.9414   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.8982    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.4280   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.4714    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.4844    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.4746   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C2CC1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
WTARULDDTDQWMU-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.139207086741767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$