Mrv1652303202019012D          

  6  6  0  0  0  0            999 V2000
   -0.8705    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    0.0777    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0006

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

> <INCHI_KEY>
UHOVQNZJYSORNB-UHFFFAOYSA-N

> <FORMULA>
C6H6

> <MOLECULAR_WEIGHT>
78.1118

> <EXACT_MASS>
78.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891672212088666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0006

> <NAME>
Benzene

> <CAS>
71-43-2

> <SYNONYMS>
Annulene; Aromatic alkane; Benzeen; Benzen; Benzin; Benzine; Benzinum; Benzol; Benzol 90; Benzole; Benzolene; Benzolo; Benzolum; Bicarburet of hydrogen; BNZ; Carbon oil; Coal naphtha; Cyclohexatriene; Fenzen; Mineral naphtha; Motor benzol; Phene; Phenyl hydride; Polystream; Pyrobenzol; Pyrobenzole; RNG

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Solvent; Gasoline Additive/Component; Pesticide; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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