Mrv0541 02241212562D          

 13 12  0  0  0  0            999 V2000
    4.9499    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025699

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C\C#CC#C\C=C\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4+,7-5+,11-9+

> <INCHI_KEY>
ASVIELUINMCNMW-FSNIPRKGSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.883024058787033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.022778920666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
63.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne

> <JCHEM_VEBER_RULE>
1

> <NAME>
3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne

$$$$