Mrv1572004191604072D          

 13 13  0  0  0  0            999 V2000
    0.0000    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  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  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014521

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=CC=C1.CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8.C6H6/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h2-6H,1H3;1-6H

> <INCHI_KEY>
DALDUXIBIKGWTK-UHFFFAOYSA-N

> <FORMULA>
C13H14

> <MOLECULAR_WEIGHT>
170.255

> <EXACT_MASS>
170.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974244489174938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene; toluene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.486667205333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.099200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene; toluene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzene, mixed with toluene, dealkylation product

> <CAS>
68953-80-0

$$$$