Mrv0541 05061307422D          

 13 12  0  0  0  0            999 V2000
   -4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
    0.8250    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  3  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028354

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5+

> <INCHI_KEY>
KAGUESUDHDXNCN-XGXWUAJZSA-N

> <FORMULA>
C13H10

> <MOLECULAR_WEIGHT>
166.2185

> <EXACT_MASS>
166.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.929093300428807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9694072420000004

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.97670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3,11-Tridecatriene-5,7,9-triyne

> <CAS>
18668-89-8

$$$$