Mrv1572004221603392D          

 12 12  0  0  0  0            999 V2000
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    1.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009356

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C([H])\CC\C([H])=C([H])/CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-

> <INCHI_KEY>
VYXHVRARDIDEHS-QGTKBVGQSA-N

> <FORMULA>
C8H12

> <MOLECULAR_WEIGHT>
108.184

> <EXACT_MASS>
108.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.286804156820347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,5Z)-cycloocta-1,5-diene

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.8327060066666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.041199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-cyclooctadiene, (Z,Z)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cycloocta-1,5-diene

> <CAS>
111-78-4

> <SYNONYMS>
1,5-Cyclooctadiene

$$$$