10719
  -OEChem-11242011353D

 30 31  0     0  0  0  0  0  0999 V2000
    0.5510    0.7120   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.5850    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.6579   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.8182    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.1321   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.0010   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.3026    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.0259    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    0.6482   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -2.1150   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.3118   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.1466   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -3.0916    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.9005    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    2.0561   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.0109    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5586    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.5872   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.0419   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.1806   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -1.8261   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    3.5799    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    3.5286   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.5217   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -3.6529    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.9302    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -3.7285   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.2903    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.6354    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.0195    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15931

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC2=C(C)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

> <INCHI_KEY>
GXGJIOMUZAGVEH-UHFFFAOYSA-N

> <FORMULA>
C14H16

> <MOLECULAR_WEIGHT>
184.282

> <EXACT_MASS>
184.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.0454395403992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1,4-dimethylazulene

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.947555405666667

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(III) oxide

> <JCHEM_VEBER_RULE>
1

$$$$