Mrv1652309272007402D          

  7  7  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 O   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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000893

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <FORMULA>
C6H6O

> <MOLECULAR_WEIGHT>
94.1112

> <EXACT_MASS>
94.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6696804943333332

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992348

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.038899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000893

> <GENERIC_NAME>
Phenol

$$$$