637563
  -OEChem-11232009283D

 23 23  0     0  0  0  0  0  0999 V2000
    3.2018    0.5781    0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.2451   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    1.0770   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.2906   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.3081    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    1.3536   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -1.0140    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.5338   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.3242    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.0196    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -0.5379    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    1.9221   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.3272   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    2.3852   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.8731    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.5394   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3301    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869    0.0874    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.6586   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0454   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1537   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.1231    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.1391    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
RUVINXPYWBROJD-ONEGZZNKSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.505205279719657e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.459544272217464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$