7438
  -OEChem-10261720143D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.1419   -1.8923    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    0.1374   -0.3546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0981   -1.0730    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.8981   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3835    1.4104    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.4829   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.5113    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -0.0597    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    0.6665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.0580   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.2274    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.2527   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.2413    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.9931   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.0933   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.2860   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.4865    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.4901    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.3436   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.7127   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    0.0787    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.8617   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.8974   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.2065   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.7066    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -0.3685    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2328    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])(O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3

> <INCHI_KEY>
BAVONGHXFVOKBV-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.343388730597454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9890015846666664

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.207236734718403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3959546522341704

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.9958

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carveol

> <JCHEM_VEBER_RULE>
1

$$$$