6654
  -OEChem-11281915213D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.1133   -0.3452    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.1256   -0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -0.6847   -0.7010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4540    0.4778   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.8049    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.3422   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.9385   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -0.6351    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.8735    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.3362   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.7643   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.6753   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.0340   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2236   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.0669    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    2.7321   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4986    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.0202   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.7968   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.7161    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.1966    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.2617    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    1.2106    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.5706   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.2624    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.9624    0.3777 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  7  1  0  0  0  0
  1  8  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  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

> <INCHI_KEY>
GRWFGVWFFZKLTI-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21820124520764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$